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 2wqm_1_A DATA FIRST_RESID 20 DATA SEQUENCE KALRPDMGYN TLANFRIEKK IGRGXXSEVY RAACLLDGVP VALKKVQIFD DATA SEQUENCE LMDAKARADC IKEIDLLKQL NHPNVIKYYA SFIEDNELNI VLELADAGDL DATA SEQUENCE SRMIKHFKKQ KRLIPERTVW KYFVQLCSAL EHMHSRRVMH RDIKPANVFI DATA SEQUENCE TATGVVKLGD LXXXXXXXXX XXXXXXXXXT PYYMSPERIH ENGYNFKSDI DATA SEQUENCE WSLGCLLYEM AALQSPFYXX XMNLYSLCKK IEQCDYPPLP SDHYSEELRQ DATA SEQUENCE LVNMCINPDP EKRPDVTYVY DVAKRMHACT A 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.591 176.600 -0.016 0.000 0.988 20 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 20 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 21 A N 0.788 123.595 122.820 -0.021 0.000 2.354 21 A HA 0.639 4.963 4.320 0.006 0.000 0.269 21 A C 0.393 177.951 177.584 -0.043 0.000 1.109 21 A CA -0.437 51.583 52.037 -0.030 0.000 0.800 21 A CB 0.182 19.166 19.000 -0.026 0.000 1.045 21 A HN 1.106 nan 8.150 nan 0.000 0.489 22 L N 1.949 123.139 121.223 -0.055 0.000 2.593 22 L HA -0.011 4.333 4.340 0.006 0.000 0.287 22 L C 0.168 176.995 176.870 -0.072 0.000 1.243 22 L CA 1.215 56.009 54.840 -0.077 0.000 0.890 22 L CB -0.090 41.922 42.059 -0.079 0.000 1.134 22 L HN 0.729 nan 8.230 nan 0.000 0.502 23 R N 5.979 126.426 120.500 -0.088 0.000 2.494 23 R HA 0.230 4.573 4.340 0.006 0.000 0.284 23 R C -1.844 174.405 176.300 -0.086 0.000 1.525 23 R CA -1.481 54.573 56.100 -0.077 0.000 1.460 23 R CB 0.995 31.250 30.300 -0.075 0.000 1.134 23 R HN 0.451 nan 8.270 nan 0.000 0.592 24 P HA -0.191 nan 4.420 nan 0.000 0.218 24 P C 0.929 178.196 177.300 -0.056 0.000 1.149 24 P CA 1.148 64.204 63.100 -0.074 0.000 0.817 24 P CB 0.182 31.847 31.700 -0.058 0.000 0.785 25 D N -1.005 119.369 120.400 -0.044 0.000 2.263 25 D HA -0.156 4.488 4.640 0.006 0.000 0.208 25 D C 1.332 177.615 176.300 -0.030 0.000 0.971 25 D CA 1.151 55.133 54.000 -0.030 0.000 0.867 25 D CB -0.570 40.215 40.800 -0.024 0.000 0.929 25 D HN 0.128 nan 8.370 nan 0.000 0.492 26 M N 0.467 120.036 119.600 -0.051 0.000 2.618 26 M HA 0.169 4.653 4.480 0.006 0.000 0.240 26 M C 1.635 177.912 176.300 -0.037 0.000 1.123 26 M CA 0.603 55.868 55.300 -0.058 0.000 1.060 26 M CB -0.527 32.013 32.600 -0.100 0.000 1.535 26 M HN 0.229 nan 8.290 nan 0.000 0.507 27 G N 1.060 109.847 108.800 -0.022 0.000 2.634 27 G HA2 -0.338 3.625 3.960 0.006 0.000 0.309 27 G HA3 -0.338 3.625 3.960 0.006 0.000 0.309 27 G C 0.345 175.278 174.900 0.055 0.000 1.265 27 G CA 0.492 45.631 45.100 0.066 0.000 0.998 27 G HN 0.554 nan 8.290 nan 0.000 0.551 28 Y N 1.649 121.937 120.300 -0.020 0.000 2.462 28 Y HA 0.228 4.782 4.550 0.006 0.000 0.293 28 Y C 2.190 178.266 175.900 0.293 0.000 1.195 28 Y CA 0.454 58.649 58.100 0.157 0.000 1.276 28 Y CB 0.147 38.792 38.460 0.308 0.000 1.082 28 Y HN 0.344 nan 8.280 nan 0.000 0.514 29 N N -0.273 118.499 118.700 0.120 0.000 2.295 29 N HA 0.028 4.772 4.740 0.006 0.000 0.221 29 N C -0.313 174.577 175.510 -1.034 0.000 1.129 29 N CA 0.108 53.013 53.050 -0.242 0.000 0.836 29 N CB 0.672 39.112 38.487 -0.080 0.000 1.040 29 N HN -0.054 nan 8.380 nan 0.000 0.494 30 T N -1.083 113.047 114.554 -0.706 0.000 2.982 30 T HA 0.264 4.617 4.350 0.006 0.000 0.321 30 T C 0.584 175.277 174.700 -0.012 0.000 1.229 30 T CA -0.611 61.109 62.100 -0.634 0.000 1.044 30 T CB 0.812 69.497 68.868 -0.305 0.000 1.184 30 T HN -0.088 nan 8.240 nan 0.000 0.477 31 L N 2.775 124.107 121.223 0.182 0.000 2.191 31 L HA 0.034 4.378 4.340 0.006 0.000 0.212 31 L C 2.867 179.875 176.870 0.231 0.000 1.103 31 L CA 1.547 56.598 54.840 0.353 0.000 0.769 31 L CB -0.455 41.753 42.059 0.249 0.000 0.908 31 L HN 0.845 nan 8.230 nan 0.000 0.438 32 A N -0.086 122.781 122.820 0.079 0.000 2.070 32 A HA -0.168 4.156 4.320 0.006 0.000 0.220 32 A C 1.670 179.217 177.584 -0.061 0.000 1.159 32 A CA 1.487 53.528 52.037 0.006 0.000 0.656 32 A CB -0.417 18.566 19.000 -0.028 0.000 0.800 32 A HN 0.438 nan 8.150 nan 0.000 0.453 33 N N -1.104 117.510 118.700 -0.145 0.000 2.322 33 N HA 0.218 4.962 4.740 0.006 0.000 0.194 33 N C -0.927 174.184 175.510 -0.664 0.000 1.126 33 N CA 0.294 53.098 53.050 -0.410 0.000 0.845 33 N CB -0.020 38.143 38.487 -0.540 0.000 0.976 33 N HN 0.424 nan 8.380 nan 0.000 0.475 34 F N -0.122 119.765 119.950 -0.104 0.000 2.546 34 F HA 0.438 4.968 4.527 0.006 0.000 0.320 34 F C 0.651 176.410 175.800 -0.070 0.000 1.076 34 F CA -1.103 56.839 58.000 -0.097 0.000 0.928 34 F CB 1.938 40.900 39.000 -0.063 0.000 1.189 34 F HN -0.372 nan 8.300 nan 0.000 0.465 35 R N 3.512 124.085 120.500 0.120 0.000 2.246 35 R HA 0.461 4.805 4.340 0.006 0.000 0.332 35 R C -0.973 175.367 176.300 0.067 0.000 0.974 35 R CA -0.714 55.422 56.100 0.061 0.000 0.837 35 R CB 0.485 30.797 30.300 0.020 0.000 1.145 35 R HN 0.506 nan 8.270 nan 0.000 0.467 36 I N 4.534 125.123 120.570 0.032 0.000 2.598 36 I HA -0.027 4.146 4.170 0.006 0.000 0.284 36 I C 1.084 177.225 176.117 0.041 0.000 1.140 36 I CA 0.674 61.983 61.300 0.015 0.000 1.420 36 I CB 0.927 38.881 38.000 -0.076 0.000 1.387 36 I HN 0.789 nan 8.210 nan 0.000 0.553 37 E N 4.337 124.576 120.200 0.065 0.000 2.244 37 E HA 0.133 4.486 4.350 0.006 0.000 0.196 37 E C 0.416 177.059 176.600 0.071 0.000 0.939 37 E CA 0.244 56.678 56.400 0.056 0.000 0.884 37 E CB 0.825 30.553 29.700 0.046 0.000 0.850 37 E HN 0.503 nan 8.360 nan 0.000 0.481 38 K N 0.852 121.316 120.400 0.106 0.000 2.578 38 K HA 0.180 4.504 4.320 0.006 0.000 0.269 38 K C -1.783 174.893 176.600 0.126 0.000 0.941 38 K CA -0.648 55.698 56.287 0.099 0.000 0.847 38 K CB 1.906 34.432 32.500 0.043 0.000 1.397 38 K HN -0.181 nan 8.250 nan 0.000 0.422 39 K N 4.732 125.170 120.400 0.062 0.000 2.312 39 K HA 0.221 4.545 4.320 0.006 0.000 0.287 39 K C 0.690 177.194 176.600 -0.159 0.000 1.062 39 K CA -0.198 55.978 56.287 -0.185 0.000 0.934 39 K CB 0.287 32.653 32.500 -0.222 0.000 1.027 39 K HN 0.601 nan 8.250 nan 0.000 0.478 40 I N 0.355 120.808 120.570 -0.196 0.000 4.154 40 I HA 0.428 4.602 4.170 0.006 0.000 0.334 40 I C 0.383 176.423 176.117 -0.129 0.000 1.371 40 I CA -0.607 60.620 61.300 -0.121 0.000 1.110 40 I CB 1.024 38.973 38.000 -0.086 0.000 1.085 40 I HN 0.551 nan 8.210 nan 0.000 0.398 41 G N 0.674 109.362 108.800 -0.187 0.000 2.579 41 G HA2 0.788 4.752 3.960 0.006 0.000 0.292 41 G HA3 0.788 4.752 3.960 0.006 0.000 0.292 41 G C -1.436 173.353 174.900 -0.186 0.000 1.484 41 G CA -0.135 44.877 45.100 -0.148 0.000 0.813 41 G HN 0.441 nan 8.290 nan 0.000 0.515 42 R N -1.333 119.093 120.500 -0.123 0.000 2.756 42 R HA 1.093 5.437 4.340 0.006 0.000 0.273 42 R C 0.575 176.836 176.300 -0.065 0.000 1.030 42 R CA 0.676 56.711 56.100 -0.109 0.000 0.887 42 R CB 0.757 30.995 30.300 -0.104 0.000 1.274 42 R HN 2.945 nan 8.270 nan 0.000 0.461 47 E N 0.724 120.906 120.200 -0.030 0.000 2.212 47 E HA 0.705 5.059 4.350 0.006 0.000 0.268 47 E C -1.250 175.251 176.600 -0.164 0.000 0.902 47 E CA -1.068 55.264 56.400 -0.114 0.000 0.779 47 E CB 2.199 31.850 29.700 -0.083 0.000 1.172 47 E HN 0.546 nan 8.360 nan 0.000 0.409 48 V N 3.220 122.926 119.914 -0.348 0.000 2.487 48 V HA 0.394 4.517 4.120 0.006 0.000 0.298 48 V C -1.180 174.650 176.094 -0.440 0.000 1.028 48 V CA -0.838 61.307 62.300 -0.259 0.000 0.860 48 V CB 0.542 32.272 31.823 -0.156 0.000 0.991 48 V HN 0.587 nan 8.190 nan 0.000 0.427 49 Y N 2.328 122.588 120.300 -0.068 0.000 2.468 49 Y HA 0.630 5.184 4.550 0.006 0.000 0.342 49 Y C 0.375 176.241 175.900 -0.057 0.000 1.021 49 Y CA -0.881 57.186 58.100 -0.055 0.000 1.079 49 Y CB 1.683 40.113 38.460 -0.051 0.000 1.226 49 Y HN 0.538 nan 8.280 nan 0.000 0.460 50 R N 1.890 122.452 120.500 0.103 0.000 2.340 50 R HA 0.773 5.117 4.340 0.006 0.000 0.300 50 R C -1.083 175.267 176.300 0.083 0.000 1.069 50 R CA -0.096 56.041 56.100 0.061 0.000 0.984 50 R CB 0.378 30.698 30.300 0.033 0.000 1.003 50 R HN 0.868 nan 8.270 nan 0.000 0.459 51 A N 2.746 125.607 122.820 0.069 0.000 2.569 51 A HA 0.805 5.129 4.320 0.006 0.000 0.290 51 A C -1.653 176.000 177.584 0.115 0.000 1.136 51 A CA -0.599 51.490 52.037 0.086 0.000 0.710 51 A CB 1.842 20.879 19.000 0.063 0.000 1.303 51 A HN 0.805 nan 8.150 nan 0.000 0.413 52 A N -0.456 122.442 122.820 0.130 0.000 2.355 52 A HA 0.580 4.904 4.320 0.006 0.000 0.317 52 A C -0.242 177.384 177.584 0.069 0.000 1.094 52 A CA -0.314 51.775 52.037 0.086 0.000 0.764 52 A CB 0.720 19.735 19.000 0.024 0.000 1.230 52 A HN 1.882 nan 8.150 nan 0.000 0.448 53 C N 3.945 123.200 119.300 -0.075 0.000 2.627 53 C HA 0.334 4.798 4.460 0.006 0.000 0.404 53 C C 1.595 176.366 174.990 -0.365 0.000 1.340 53 C CA -0.276 58.438 59.018 -0.506 0.000 1.758 53 C CB -1.829 25.393 27.740 -0.864 0.000 2.501 53 C HN 0.802 nan 8.230 nan 0.000 0.588 54 L N 5.030 126.025 121.223 -0.381 0.000 2.376 54 L HA -0.056 4.288 4.340 0.006 0.000 0.219 54 L C 2.189 178.935 176.870 -0.207 0.000 1.133 54 L CA 0.902 55.605 54.840 -0.228 0.000 0.816 54 L CB -0.306 41.640 42.059 -0.188 0.000 0.933 54 L HN 0.764 nan 8.230 nan 0.000 0.449 55 L N 0.180 121.238 121.223 -0.274 0.000 2.156 55 L HA -0.156 4.187 4.340 0.006 0.000 0.208 55 L C 1.453 178.249 176.870 -0.124 0.000 1.095 55 L CA 1.245 55.973 54.840 -0.187 0.000 0.770 55 L CB -0.263 41.678 42.059 -0.197 0.000 0.914 55 L HN 0.471 nan 8.230 nan 0.000 0.439 56 D N -3.135 117.185 120.400 -0.133 0.000 2.516 56 D HA 0.115 4.758 4.640 0.006 0.000 0.241 56 D C 1.241 177.508 176.300 -0.054 0.000 1.246 56 D CA 0.554 54.515 54.000 -0.065 0.000 0.808 56 D CB 0.267 41.059 40.800 -0.014 0.000 1.147 56 D HN 0.104 nan 8.370 nan 0.000 0.527 57 G N 0.380 109.131 108.800 -0.082 0.000 2.162 57 G HA2 -0.270 3.694 3.960 0.006 0.000 0.260 57 G HA3 -0.270 3.694 3.960 0.006 0.000 0.260 57 G C 0.221 175.106 174.900 -0.025 0.000 0.976 57 G CA 0.311 45.381 45.100 -0.050 0.000 0.655 57 G HN 0.429 nan 8.290 nan 0.000 0.533 58 V N 2.852 122.750 119.914 -0.028 0.000 2.572 58 V HA 0.357 4.481 4.120 0.006 0.000 0.291 58 V C -1.138 174.977 176.094 0.035 0.000 1.039 58 V CA -0.772 61.538 62.300 0.017 0.000 1.055 58 V CB 1.125 32.974 31.823 0.044 0.000 0.969 58 V HN 0.247 nan 8.190 nan 0.000 0.482 59 P HA 0.408 nan 4.420 nan 0.000 0.279 59 P C -0.837 176.543 177.300 0.133 0.000 1.239 59 P CA -0.063 63.087 63.100 0.082 0.000 0.789 59 P CB 1.395 33.133 31.700 0.063 0.000 0.933 60 V N -1.010 118.985 119.914 0.136 0.000 3.114 60 V HA 0.911 5.035 4.120 0.006 0.000 0.308 60 V C -0.847 175.289 176.094 0.071 0.000 1.168 60 V CA -1.615 60.787 62.300 0.170 0.000 1.015 60 V CB 1.692 33.655 31.823 0.234 0.000 1.050 60 V HN 0.599 nan 8.190 nan 0.000 0.433 61 A N 2.915 125.755 122.820 0.034 0.000 2.289 61 A HA 0.805 5.128 4.320 0.006 0.000 0.298 61 A C -0.738 176.817 177.584 -0.050 0.000 1.208 61 A CA -0.418 51.600 52.037 -0.031 0.000 0.845 61 A CB 0.763 19.705 19.000 -0.096 0.000 1.125 61 A HN 1.547 nan 8.150 nan 0.000 0.517 62 L N 2.600 123.798 121.223 -0.041 0.000 2.294 62 L HA 0.510 4.854 4.340 0.006 0.000 0.283 62 L C -0.099 176.777 176.870 0.009 0.000 1.015 62 L CA -0.132 54.656 54.840 -0.087 0.000 0.831 62 L CB 1.040 43.006 42.059 -0.155 0.000 1.217 62 L HN 0.652 nan 8.230 nan 0.000 0.420 63 K N 4.797 125.163 120.400 -0.056 0.000 2.213 63 K HA 0.454 4.778 4.320 0.006 0.000 0.270 63 K C -0.937 175.638 176.600 -0.042 0.000 1.002 63 K CA -0.553 55.714 56.287 -0.033 0.000 0.868 63 K CB 0.798 33.255 32.500 -0.073 0.000 1.093 63 K HN 0.550 nan 8.250 nan 0.000 0.454 64 K N 3.364 123.779 120.400 0.024 0.000 2.339 64 K HA 0.302 4.626 4.320 0.006 0.000 0.264 64 K C -1.076 175.516 176.600 -0.014 0.000 0.986 64 K CA -0.812 55.474 56.287 -0.002 0.000 0.866 64 K CB 1.894 34.432 32.500 0.064 0.000 1.103 64 K HN 0.231 nan 8.250 nan 0.000 0.441 65 V N 3.337 123.218 119.914 -0.055 0.000 2.417 65 V HA 0.127 4.250 4.120 0.006 0.000 0.291 65 V C 0.064 176.120 176.094 -0.064 0.000 1.024 65 V CA -0.995 61.269 62.300 -0.059 0.000 0.861 65 V CB 1.570 33.343 31.823 -0.082 0.000 0.985 65 V HN 0.632 nan 8.190 nan 0.000 0.436 66 Q N 4.552 124.329 119.800 -0.039 0.000 2.837 66 Q HA 0.223 4.566 4.340 0.006 0.000 0.235 66 Q C 1.113 177.070 176.000 -0.071 0.000 1.348 66 Q CA -0.011 55.778 55.803 -0.022 0.000 0.990 66 Q CB 0.348 29.094 28.738 0.014 0.000 1.570 66 Q HN 0.952 nan 8.270 nan 0.000 0.575 67 I N -3.681 116.776 120.570 -0.190 0.000 3.291 67 I HA -0.031 4.143 4.170 0.006 0.000 0.279 67 I C 0.505 176.403 176.117 -0.365 0.000 1.294 67 I CA 0.746 61.858 61.300 -0.313 0.000 1.428 67 I CB -0.121 37.606 38.000 -0.454 0.000 1.070 67 I HN 0.032 nan 8.210 nan 0.000 0.478 68 F N 1.070 121.018 119.950 -0.003 0.000 2.695 68 F HA 0.216 4.747 4.527 0.006 0.000 0.303 68 F C 1.013 176.813 175.800 -0.000 0.000 1.091 68 F CA 0.025 58.025 58.000 -0.000 0.000 1.300 68 F CB -0.050 38.952 39.000 0.003 0.000 1.071 68 F HN 0.072 nan 8.300 nan 0.000 0.578 69 D N -0.624 119.852 120.400 0.127 0.000 2.469 69 D HA 0.343 4.987 4.640 0.006 0.000 0.215 69 D C 1.625 177.949 176.300 0.040 0.000 1.154 69 D CA 0.422 54.470 54.000 0.080 0.000 0.832 69 D CB 0.773 41.612 40.800 0.066 0.000 1.008 69 D HN 0.166 nan 8.370 nan 0.000 0.506 70 L N -0.850 120.385 121.223 0.020 0.000 4.114 70 L HA 0.514 4.858 4.340 0.006 0.000 0.398 70 L C 0.179 177.040 176.870 -0.014 0.000 1.159 70 L CA -0.198 54.642 54.840 -0.000 0.000 1.399 70 L CB -0.404 41.648 42.059 -0.012 0.000 1.605 70 L HN -0.022 nan 8.230 nan 0.000 0.629 71 M N 1.154 120.744 119.600 -0.017 0.000 2.393 71 M HA 0.642 5.125 4.480 0.006 0.000 0.299 71 M C 0.172 176.470 176.300 -0.004 0.000 1.103 71 M CA 0.278 55.556 55.300 -0.035 0.000 0.910 71 M CB 1.748 34.291 32.600 -0.095 0.000 1.659 71 M HN 0.514 nan 8.290 nan 0.000 0.445 72 D N 1.781 122.179 120.400 -0.004 0.000 2.329 72 D HA 0.596 5.239 4.640 0.006 0.000 0.246 72 D C 1.015 177.325 176.300 0.016 0.000 1.111 72 D CA 0.128 54.136 54.000 0.013 0.000 0.941 72 D CB 1.116 41.919 40.800 0.006 0.000 1.169 72 D HN 0.877 nan 8.370 nan 0.000 0.441 73 A N 0.067 122.908 122.820 0.036 0.000 1.917 73 A HA 0.084 4.407 4.320 0.006 0.000 0.219 73 A C 2.476 180.071 177.584 0.018 0.000 1.182 73 A CA 3.391 55.454 52.037 0.043 0.000 0.633 73 A CB -1.070 17.959 19.000 0.047 0.000 0.819 73 A HN 1.108 nan 8.150 nan 0.000 0.448 74 K N -0.824 119.580 120.400 0.007 0.000 2.007 74 K HA 0.308 4.631 4.320 0.006 0.000 0.206 74 K C 2.461 179.052 176.600 -0.016 0.000 1.047 74 K CA 1.750 58.035 56.287 -0.003 0.000 0.937 74 K CB -1.483 31.015 32.500 -0.004 0.000 0.718 74 K HN 0.986 nan 8.250 nan 0.000 0.438 75 A N 1.189 123.996 122.820 -0.022 0.000 1.978 75 A HA -0.197 4.126 4.320 0.006 0.000 0.220 75 A C 2.410 179.963 177.584 -0.051 0.000 1.170 75 A CA 1.806 53.821 52.037 -0.036 0.000 0.636 75 A CB -0.417 18.561 19.000 -0.037 0.000 0.810 75 A HN 0.556 nan 8.150 nan 0.000 0.448 76 R N -0.865 119.602 120.500 -0.054 0.000 2.081 76 R HA -0.096 4.247 4.340 0.006 0.000 0.235 76 R C 2.498 178.762 176.300 -0.059 0.000 1.131 76 R CA 1.254 57.304 56.100 -0.083 0.000 0.960 76 R CB -0.393 29.849 30.300 -0.096 0.000 0.856 76 R HN 0.529 nan 8.270 nan 0.000 0.436 77 A N 1.204 124.006 122.820 -0.030 0.000 1.930 77 A HA -0.163 4.160 4.320 0.006 0.000 0.217 77 A C 1.490 179.057 177.584 -0.028 0.000 1.175 77 A CA 1.625 53.650 52.037 -0.019 0.000 0.627 77 A CB -0.261 18.736 19.000 -0.005 0.000 0.815 77 A HN 0.197 nan 8.150 nan 0.000 0.443 78 D N -0.569 119.810 120.400 -0.035 0.000 2.084 78 D HA -0.145 4.499 4.640 0.006 0.000 0.196 78 D C 2.050 178.318 176.300 -0.053 0.000 0.985 78 D CA 1.452 55.427 54.000 -0.041 0.000 0.826 78 D CB -0.990 39.784 40.800 -0.043 0.000 0.978 78 D HN 0.461 nan 8.370 nan 0.000 0.456 79 C N 0.790 120.054 119.300 -0.060 0.000 2.413 79 C HA -0.120 4.343 4.460 0.006 0.000 0.276 79 C C 2.786 177.740 174.990 -0.061 0.000 1.248 79 C CA 0.372 59.350 59.018 -0.067 0.000 1.742 79 C CB -1.247 26.447 27.740 -0.077 0.000 2.017 79 C HN 0.245 nan 8.230 nan 0.000 0.481 80 I N 1.017 121.555 120.570 -0.054 0.000 2.202 80 I HA -0.079 4.094 4.170 0.006 0.000 0.242 80 I C 3.026 179.124 176.117 -0.032 0.000 1.091 80 I CA 1.979 63.256 61.300 -0.038 0.000 1.368 80 I CB -0.557 37.427 38.000 -0.027 0.000 1.058 80 I HN 0.471 nan 8.210 nan 0.000 0.410 81 K N 0.483 120.864 120.400 -0.033 0.000 2.103 81 K HA -0.255 4.068 4.320 0.006 0.000 0.207 81 K C 1.865 178.434 176.600 -0.051 0.000 1.048 81 K CA 2.012 58.280 56.287 -0.032 0.000 0.930 81 K CB -0.883 31.601 32.500 -0.027 0.000 0.716 81 K HN 0.364 nan 8.250 nan 0.000 0.444 82 E N 0.408 120.568 120.200 -0.067 0.000 2.047 82 E HA -0.089 4.264 4.350 0.006 0.000 0.191 82 E C 1.905 178.428 176.600 -0.128 0.000 0.987 82 E CA 1.243 57.586 56.400 -0.096 0.000 0.799 82 E CB -0.067 29.572 29.700 -0.103 0.000 0.752 82 E HN 0.465 nan 8.360 nan 0.000 0.449 83 I N 1.552 122.059 120.570 -0.105 0.000 2.286 83 I HA -0.226 3.948 4.170 0.006 0.000 0.248 83 I C 1.520 177.568 176.117 -0.115 0.000 1.115 83 I CA 1.350 62.579 61.300 -0.119 0.000 1.392 83 I CB -1.246 36.740 38.000 -0.023 0.000 1.065 83 I HN 0.171 nan 8.210 nan 0.000 0.418 84 D N 1.021 121.384 120.400 -0.061 0.000 2.117 84 D HA -0.130 4.514 4.640 0.006 0.000 0.197 84 D C 2.471 178.735 176.300 -0.059 0.000 0.987 84 D CA 0.971 54.950 54.000 -0.036 0.000 0.829 84 D CB -0.240 40.554 40.800 -0.011 0.000 0.961 84 D HN 0.296 nan 8.370 nan 0.000 0.460 85 L N 0.074 121.248 121.223 -0.082 0.000 2.046 85 L HA -0.124 4.219 4.340 0.006 0.000 0.208 85 L C 2.503 179.294 176.870 -0.132 0.000 1.077 85 L CA 0.613 55.404 54.840 -0.082 0.000 0.747 85 L CB -0.400 41.615 42.059 -0.073 0.000 0.896 85 L HN 0.046 nan 8.230 nan 0.000 0.432 86 L N -0.234 120.837 121.223 -0.254 0.000 2.083 86 L HA -0.219 4.124 4.340 0.006 0.000 0.209 86 L C 2.537 179.204 176.870 -0.339 0.000 1.083 86 L CA 1.336 55.898 54.840 -0.463 0.000 0.752 86 L CB -0.463 40.968 42.059 -1.048 0.000 0.899 86 L HN 0.202 nan 8.230 nan 0.000 0.433 87 K N -0.268 120.018 120.400 -0.191 0.000 2.362 87 K HA -0.157 4.167 4.320 0.006 0.000 0.200 87 K C 1.942 178.553 176.600 0.017 0.000 1.046 87 K CA 0.867 57.143 56.287 -0.018 0.000 0.952 87 K CB -0.034 32.491 32.500 0.041 0.000 0.753 87 K HN 0.480 nan 8.250 nan 0.000 0.466 88 Q N 0.418 120.217 119.800 -0.002 0.000 2.378 88 Q HA 0.065 4.408 4.340 0.006 0.000 0.205 88 Q C 0.338 176.384 176.000 0.078 0.000 0.954 88 Q CA 0.162 55.984 55.803 0.032 0.000 0.901 88 Q CB 0.094 28.841 28.738 0.016 0.000 0.981 88 Q HN 0.277 nan 8.270 nan 0.000 0.483 89 L N 1.646 122.922 121.223 0.088 0.000 2.461 89 L HA 0.081 4.425 4.340 0.006 0.000 0.272 89 L C 0.256 177.255 176.870 0.216 0.000 1.197 89 L CA -0.016 54.964 54.840 0.233 0.000 0.836 89 L CB 0.195 42.374 42.059 0.201 0.000 1.105 89 L HN 0.064 nan 8.230 nan 0.000 0.477 90 N N 1.851 120.712 118.700 0.268 0.000 2.747 90 N HA 0.234 4.978 4.740 0.006 0.000 0.262 90 N C -1.608 173.777 175.510 -0.209 0.000 1.261 90 N CA -0.350 52.722 53.050 0.037 0.000 0.809 90 N CB 0.606 39.138 38.487 0.076 0.000 1.450 90 N HN 0.614 nan 8.380 nan 0.000 0.560 91 H N 2.700 121.566 119.070 -0.339 0.000 3.085 91 H HA 0.323 4.883 4.556 0.006 0.000 0.356 91 H C -2.198 173.026 175.328 -0.173 0.000 1.178 91 H CA -0.985 54.824 56.048 -0.399 0.000 1.214 91 H CB 2.426 31.749 29.762 -0.733 0.000 1.881 91 H HN 0.171 nan 8.280 nan 0.000 0.538 92 P HA -0.033 nan 4.420 nan 0.000 0.219 92 P C 0.130 177.445 177.300 0.025 0.000 1.146 92 P CA 1.276 64.287 63.100 -0.147 0.000 0.808 92 P CB 0.315 31.880 31.700 -0.225 0.000 0.779 93 N N -1.623 117.217 118.700 0.233 0.000 2.214 93 N HA 0.138 4.882 4.740 0.006 0.000 0.214 93 N C -0.770 174.825 175.510 0.141 0.000 1.132 93 N CA -0.135 53.031 53.050 0.193 0.000 0.856 93 N CB 0.640 39.239 38.487 0.186 0.000 1.020 93 N HN -0.089 nan 8.380 nan 0.000 0.509 94 V N 1.660 121.661 119.914 0.146 0.000 2.540 94 V HA 0.286 4.410 4.120 0.006 0.000 0.302 94 V C 0.015 176.175 176.094 0.109 0.000 1.035 94 V CA -0.970 61.405 62.300 0.125 0.000 0.873 94 V CB 2.023 33.923 31.823 0.128 0.000 0.992 94 V HN 0.142 nan 8.190 nan 0.000 0.428 95 I N 3.905 124.548 120.570 0.122 0.000 2.742 95 I HA 0.025 4.198 4.170 0.006 0.000 0.287 95 I C 0.626 176.737 176.117 -0.009 0.000 1.186 95 I CA 0.267 61.583 61.300 0.026 0.000 1.417 95 I CB 0.407 38.405 38.000 -0.003 0.000 1.377 95 I HN 0.643 nan 8.210 nan 0.000 0.556 96 K N 7.334 127.644 120.400 -0.151 0.000 2.368 96 K HA 0.073 4.397 4.320 0.006 0.000 0.282 96 K C -1.152 175.251 176.600 -0.330 0.000 1.035 96 K CA 0.195 56.343 56.287 -0.231 0.000 0.973 96 K CB 0.192 32.413 32.500 -0.465 0.000 0.957 96 K HN 0.282 nan 8.250 nan 0.000 0.474 97 Y N 5.260 125.412 120.300 -0.246 0.000 2.518 97 Y HA 0.118 4.672 4.550 0.006 0.000 0.344 97 Y C 0.106 175.937 175.900 -0.116 0.000 0.982 97 Y CA -0.508 57.500 58.100 -0.153 0.000 1.234 97 Y CB 0.488 38.918 38.460 -0.051 0.000 1.114 97 Y HN 0.683 nan 8.280 nan 0.000 0.515 98 Y N 1.932 122.310 120.300 0.130 0.000 2.263 98 Y HA 0.125 4.679 4.550 0.006 0.000 0.292 98 Y C 1.243 177.227 175.900 0.140 0.000 1.130 98 Y CA 0.655 58.794 58.100 0.066 0.000 1.179 98 Y CB 0.090 38.589 38.460 0.064 0.000 0.998 98 Y HN 0.519 nan 8.280 nan 0.000 0.532 99 A N -0.997 122.050 122.820 0.379 0.000 2.586 99 A HA 0.668 4.991 4.320 0.006 0.000 0.291 99 A C -1.013 176.751 177.584 0.299 0.000 1.062 99 A CA -0.178 52.081 52.037 0.370 0.000 0.666 99 A CB 0.721 20.033 19.000 0.521 0.000 1.281 99 A HN 0.160 nan 8.150 nan 0.000 0.421 100 S N -0.334 115.540 115.700 0.291 0.000 2.533 100 S HA 0.927 5.400 4.470 0.006 0.000 0.271 100 S C -0.866 173.878 174.600 0.241 0.000 1.143 100 S CA -0.393 57.882 58.200 0.124 0.000 0.891 100 S CB 1.116 64.360 63.200 0.072 0.000 1.105 100 S HN 2.089 nan 8.310 nan 0.000 0.468 101 F N -0.063 119.930 119.950 0.072 0.000 2.703 101 F HA 0.691 5.222 4.527 0.006 0.000 0.308 101 F C -1.643 174.192 175.800 0.059 0.000 1.126 101 F CA -1.534 56.508 58.000 0.070 0.000 0.959 101 F CB 0.665 39.718 39.000 0.088 0.000 1.297 101 F HN 0.465 nan 8.300 nan 0.000 0.441 102 I N 2.081 122.797 120.570 0.244 0.000 2.395 102 I HA 0.484 4.658 4.170 0.006 0.000 0.289 102 I C -0.350 175.942 176.117 0.292 0.000 1.023 102 I CA -0.017 61.395 61.300 0.186 0.000 1.350 102 I CB 0.973 39.093 38.000 0.201 0.000 1.409 102 I HN 0.875 nan 8.210 nan 0.000 0.507 103 E N 5.041 125.381 120.200 0.232 0.000 2.354 103 E HA 0.204 4.557 4.350 0.006 0.000 0.283 103 E C -1.331 175.360 176.600 0.151 0.000 0.938 103 E CA -0.444 56.097 56.400 0.235 0.000 0.777 103 E CB 1.218 31.142 29.700 0.375 0.000 1.222 103 E HN 0.597 nan 8.360 nan 0.000 0.423 104 D N 2.940 123.412 120.400 0.120 0.000 2.800 104 D HA -0.215 4.429 4.640 0.006 0.000 0.232 104 D C -0.094 176.268 176.300 0.104 0.000 1.137 104 D CA 1.485 55.536 54.000 0.086 0.000 0.718 104 D CB -1.453 39.387 40.800 0.067 0.000 1.084 104 D HN 0.797 nan 8.370 nan 0.000 0.432 105 N N -0.569 118.218 118.700 0.145 0.000 2.741 105 N HA -0.241 4.503 4.740 0.006 0.000 0.250 105 N C -1.027 174.686 175.510 0.339 0.000 1.115 105 N CA 1.835 55.030 53.050 0.241 0.000 0.724 105 N CB -0.262 38.299 38.487 0.123 0.000 1.090 105 N HN 0.656 nan 8.380 nan 0.000 0.558 106 E N -0.409 119.905 120.200 0.191 0.000 2.367 106 E HA 0.362 4.716 4.350 0.006 0.000 0.273 106 E C -0.781 175.804 176.600 -0.025 0.000 0.903 106 E CA -0.947 55.492 56.400 0.064 0.000 0.764 106 E CB 1.773 31.489 29.700 0.028 0.000 1.252 106 E HN 0.059 nan 8.360 nan 0.000 0.446 107 L N 2.799 123.954 121.223 -0.113 0.000 2.319 107 L HA 0.308 4.652 4.340 0.006 0.000 0.280 107 L C -1.011 175.724 176.870 -0.226 0.000 1.099 107 L CA -0.090 54.651 54.840 -0.164 0.000 0.828 107 L CB 0.247 42.206 42.059 -0.166 0.000 1.150 107 L HN 0.576 nan 8.230 nan 0.000 0.442 108 N N 7.093 125.541 118.700 -0.419 0.000 2.446 108 N HA 0.429 5.173 4.740 0.006 0.000 0.265 108 N C -0.813 174.381 175.510 -0.527 0.000 0.975 108 N CA -0.381 52.325 53.050 -0.573 0.000 0.928 108 N CB 2.258 40.137 38.487 -1.013 0.000 1.160 108 N HN 0.513 nan 8.380 nan 0.000 0.495 109 I N 1.903 122.307 120.570 -0.277 0.000 2.354 109 I HA 0.299 4.472 4.170 0.006 0.000 0.292 109 I C -0.130 175.915 176.117 -0.119 0.000 0.989 109 I CA -0.998 60.218 61.300 -0.140 0.000 1.188 109 I CB 1.804 39.766 38.000 -0.064 0.000 1.342 109 I HN 0.006 nan 8.210 nan 0.000 0.457 110 V N 7.595 127.506 119.914 -0.006 0.000 2.347 110 V HA 0.469 4.592 4.120 0.006 0.000 0.280 110 V C 0.005 176.180 176.094 0.135 0.000 1.021 110 V CA -0.424 61.918 62.300 0.070 0.000 0.847 110 V CB 1.295 33.267 31.823 0.247 0.000 0.990 110 V HN 0.493 nan 8.190 nan 0.000 0.444 111 L N 2.923 124.172 121.223 0.043 0.000 2.341 111 L HA 0.564 4.908 4.340 0.006 0.000 0.267 111 L C 0.348 177.229 176.870 0.018 0.000 1.009 111 L CA -0.722 54.035 54.840 -0.139 0.000 0.819 111 L CB 2.167 44.048 42.059 -0.296 0.000 1.323 111 L HN 0.621 nan 8.230 nan 0.000 0.425 112 E N 1.643 121.719 120.200 -0.206 0.000 2.529 112 E HA -0.005 4.349 4.350 0.006 0.000 0.259 112 E C -0.959 175.622 176.600 -0.031 0.000 0.966 112 E CA -0.460 55.934 56.400 -0.009 0.000 0.937 112 E CB 0.851 30.457 29.700 -0.156 0.000 0.923 112 E HN 0.314 nan 8.360 nan 0.000 0.468 113 L N 4.475 125.720 121.223 0.036 0.000 2.281 113 L HA 0.387 4.730 4.340 0.006 0.000 0.285 113 L C -0.833 175.971 176.870 -0.110 0.000 1.074 113 L CA 0.162 54.970 54.840 -0.054 0.000 0.817 113 L CB 0.950 43.010 42.059 0.002 0.000 1.168 113 L HN 0.525 nan 8.230 nan 0.000 0.434 114 A N 4.088 126.754 122.820 -0.257 0.000 2.360 114 A HA 0.538 4.861 4.320 0.006 0.000 0.309 114 A C -0.086 177.336 177.584 -0.269 0.000 1.311 114 A CA -0.344 51.531 52.037 -0.269 0.000 0.805 114 A CB 0.144 18.884 19.000 -0.433 0.000 1.144 114 A HN 0.788 nan 8.150 nan 0.000 0.486 115 D N 2.031 122.367 120.400 -0.106 0.000 2.454 115 D HA 0.119 4.763 4.640 0.006 0.000 0.214 115 D C 1.208 177.505 176.300 -0.006 0.000 1.088 115 D CA 0.865 54.826 54.000 -0.065 0.000 0.855 115 D CB 0.022 40.799 40.800 -0.039 0.000 1.025 115 D HN 0.394 nan 8.370 nan 0.000 0.502 116 A N 0.308 123.141 122.820 0.022 0.000 2.169 116 A HA 0.582 4.905 4.320 0.006 0.000 0.212 116 A C 1.247 178.872 177.584 0.068 0.000 1.153 116 A CA 0.872 52.936 52.037 0.045 0.000 0.756 116 A CB -0.163 18.866 19.000 0.049 0.000 0.813 116 A HN 0.568 nan 8.150 nan 0.000 0.471 117 G N -1.021 107.838 108.800 0.099 0.000 2.369 117 G HA2 0.434 4.397 3.960 0.006 0.000 0.295 117 G HA3 0.434 4.397 3.960 0.006 0.000 0.295 117 G C -1.667 173.322 174.900 0.148 0.000 1.298 117 G CA -0.125 45.038 45.100 0.105 0.000 0.940 117 G HN 0.835 nan 8.290 nan 0.000 0.536 118 D N -2.163 118.271 120.400 0.056 0.000 2.677 118 D HA 0.559 5.203 4.640 0.006 0.000 0.298 118 D C 0.842 177.084 176.300 -0.096 0.000 1.250 118 D CA -0.788 53.192 54.000 -0.033 0.000 0.888 118 D CB 0.874 41.596 40.800 -0.130 0.000 1.397 118 D HN 0.686 nan 8.370 nan 0.000 0.461 119 L N 0.577 121.707 121.223 -0.155 0.000 2.141 119 L HA 0.010 4.354 4.340 0.006 0.000 0.209 119 L C 2.082 178.878 176.870 -0.123 0.000 1.094 119 L CA 1.981 56.734 54.840 -0.145 0.000 0.763 119 L CB -1.029 40.944 42.059 -0.145 0.000 0.908 119 L HN 0.669 nan 8.230 nan 0.000 0.437 120 S N -0.285 115.320 115.700 -0.157 0.000 2.359 120 S HA -0.239 4.234 4.470 0.006 0.000 0.224 120 S C 2.334 176.870 174.600 -0.108 0.000 1.035 120 S CA 1.451 59.564 58.200 -0.145 0.000 1.018 120 S CB -0.414 62.670 63.200 -0.193 0.000 0.876 120 S HN 0.598 nan 8.310 nan 0.000 0.448 121 R N 1.089 121.524 120.500 -0.109 0.000 2.092 121 R HA -0.015 4.328 4.340 0.006 0.000 0.231 121 R C 2.391 178.614 176.300 -0.129 0.000 1.119 121 R CA 1.819 57.833 56.100 -0.144 0.000 0.970 121 R CB -1.050 29.183 30.300 -0.111 0.000 0.864 121 R HN 0.619 nan 8.270 nan 0.000 0.440 122 M N 0.484 120.076 119.600 -0.014 0.000 2.086 122 M HA -0.120 4.364 4.480 0.006 0.000 0.261 122 M C 2.188 178.613 176.300 0.209 0.000 1.067 122 M CA 1.726 57.100 55.300 0.122 0.000 1.116 122 M CB -0.100 32.519 32.600 0.031 0.000 1.348 122 M HN 0.164 nan 8.290 nan 0.000 0.407 123 I N 0.391 121.013 120.570 0.086 0.000 2.226 123 I HA -0.335 3.839 4.170 0.006 0.000 0.245 123 I C 2.221 178.394 176.117 0.094 0.000 1.100 123 I CA 1.473 62.828 61.300 0.093 0.000 1.374 123 I CB -0.363 37.636 38.000 -0.003 0.000 1.057 123 I HN 0.319 nan 8.210 nan 0.000 0.413 124 K N -0.331 120.065 120.400 -0.008 0.000 2.063 124 K HA -0.207 4.116 4.320 0.006 0.000 0.208 124 K C 2.202 178.777 176.600 -0.041 0.000 1.048 124 K CA 1.244 57.495 56.287 -0.059 0.000 0.928 124 K CB -0.296 32.115 32.500 -0.147 0.000 0.713 124 K HN 0.349 nan 8.250 nan 0.000 0.442 125 H N -0.241 118.827 119.070 -0.003 0.000 2.319 125 H HA -0.140 4.420 4.556 0.006 0.000 0.297 125 H C 2.115 177.366 175.328 -0.129 0.000 1.097 125 H CA 1.613 57.602 56.048 -0.098 0.000 1.285 125 H CB -0.416 29.236 29.762 -0.184 0.000 1.368 125 H HN 0.158 nan 8.280 nan 0.000 0.495 126 F N 0.941 120.943 119.950 0.086 0.000 2.171 126 F HA -0.116 4.415 4.527 0.007 0.000 0.300 126 F C 2.669 178.474 175.800 0.007 0.000 1.090 126 F CA 1.092 59.112 58.000 0.032 0.000 1.293 126 F CB -0.109 38.896 39.000 0.008 0.000 1.013 126 F HN 0.007 nan 8.300 nan 0.000 0.486 127 K N 0.340 120.837 120.400 0.163 0.000 2.097 127 K HA -0.163 4.160 4.320 0.006 0.000 0.206 127 K C 2.009 178.635 176.600 0.043 0.000 1.049 127 K CA 1.197 57.528 56.287 0.074 0.000 0.933 127 K CB 0.032 32.551 32.500 0.033 0.000 0.717 127 K HN 0.066 nan 8.250 nan 0.000 0.442 128 K N 0.036 120.455 120.400 0.032 0.000 2.155 128 K HA -0.071 4.252 4.320 0.006 0.000 0.203 128 K C 1.657 178.262 176.600 0.007 0.000 1.052 128 K CA 0.841 57.137 56.287 0.015 0.000 0.948 128 K CB 0.139 32.650 32.500 0.019 0.000 0.728 128 K HN 0.219 nan 8.250 nan 0.000 0.448 129 Q N 0.959 120.756 119.800 -0.005 0.000 2.415 129 Q HA 0.044 4.387 4.340 0.006 0.000 0.206 129 Q C -0.321 175.682 176.000 0.005 0.000 0.946 129 Q CA 0.099 55.886 55.803 -0.027 0.000 0.951 129 Q CB 0.140 28.818 28.738 -0.100 0.000 1.026 129 Q HN 0.223 nan 8.270 nan 0.000 0.510 130 K N 1.491 121.907 120.400 0.027 0.000 3.311 130 K HA -0.236 4.088 4.320 0.006 0.000 0.270 130 K C -0.360 176.267 176.600 0.045 0.000 0.927 130 K CA 0.688 56.996 56.287 0.034 0.000 0.706 130 K CB -1.279 31.232 32.500 0.018 0.000 1.418 130 K HN 0.417 nan 8.250 nan 0.000 0.459 131 R N -0.882 119.675 120.500 0.096 0.000 2.799 131 R HA 0.621 4.965 4.340 0.006 0.000 0.270 131 R C -0.489 175.914 176.300 0.171 0.000 1.010 131 R CA -1.266 54.900 56.100 0.109 0.000 0.916 131 R CB 1.048 31.422 30.300 0.123 0.000 1.228 131 R HN -0.048 nan 8.270 nan 0.000 0.469 132 L N 1.497 122.743 121.223 0.038 0.000 2.399 132 L HA 0.457 4.801 4.340 0.006 0.000 0.265 132 L C 0.269 177.036 176.870 -0.171 0.000 1.089 132 L CA -1.072 53.734 54.840 -0.056 0.000 0.802 132 L CB 0.973 42.960 42.059 -0.119 0.000 1.180 132 L HN 0.453 nan 8.230 nan 0.000 0.454 133 I N 2.677 122.977 120.570 -0.450 0.000 2.471 133 I HA 0.128 4.301 4.170 0.006 0.000 0.286 133 I C -1.971 174.032 176.117 -0.189 0.000 1.079 133 I CA -1.644 59.237 61.300 -0.698 0.000 1.398 133 I CB 0.708 38.227 38.000 -0.802 0.000 1.403 133 I HN 0.265 nan 8.210 nan 0.000 0.530 134 P HA 0.002 nan 4.420 nan 0.000 0.269 134 P C 0.602 177.926 177.300 0.041 0.000 1.209 134 P CA -0.151 62.936 63.100 -0.022 0.000 0.776 134 P CB 0.699 32.418 31.700 0.031 0.000 0.876 135 E N 3.306 123.543 120.200 0.063 0.000 2.070 135 E HA -0.301 4.052 4.350 0.006 0.000 0.197 135 E C 1.828 178.515 176.600 0.145 0.000 1.004 135 E CA 1.470 57.945 56.400 0.125 0.000 0.805 135 E CB -0.106 29.699 29.700 0.176 0.000 0.744 135 E HN 0.380 nan 8.360 nan 0.000 0.451 136 R N -0.289 120.327 120.500 0.193 0.000 2.120 136 R HA -0.092 4.251 4.340 0.006 0.000 0.234 136 R C 1.938 178.373 176.300 0.225 0.000 1.123 136 R CA 1.827 58.080 56.100 0.255 0.000 0.975 136 R CB -0.686 29.711 30.300 0.161 0.000 0.866 136 R HN 0.074 nan 8.270 nan 0.000 0.446 137 T N 1.129 115.774 114.554 0.153 0.000 2.857 137 T HA -0.005 4.348 4.350 0.006 0.000 0.266 137 T C 2.032 176.845 174.700 0.189 0.000 1.048 137 T CA 1.195 63.399 62.100 0.173 0.000 1.139 137 T CB -0.118 68.865 68.868 0.191 0.000 0.874 137 T HN 0.047 nan 8.240 nan 0.000 0.455 138 V N 0.232 120.174 119.914 0.045 0.000 2.255 138 V HA -0.222 3.901 4.120 0.006 0.000 0.247 138 V C 2.107 178.203 176.094 0.004 0.000 1.051 138 V CA 1.633 63.880 62.300 -0.087 0.000 1.018 138 V CB -0.798 30.793 31.823 -0.386 0.000 0.641 138 V HN 0.624 nan 8.190 nan 0.000 0.445 139 W N 0.192 121.579 121.300 0.143 0.000 2.402 139 W HA -0.131 4.532 4.660 0.005 0.000 0.286 139 W C 2.566 179.150 176.519 0.108 0.000 1.221 139 W CA 1.322 58.777 57.345 0.184 0.000 1.257 139 W CB -0.185 29.393 29.460 0.196 0.000 1.120 139 W HN 0.133 nan 8.180 nan 0.000 0.551 140 K N -0.144 120.410 120.400 0.258 0.000 2.063 140 K HA -0.242 4.082 4.320 0.006 0.000 0.208 140 K C 1.587 178.006 176.600 -0.302 0.000 1.048 140 K CA 1.814 58.044 56.287 -0.096 0.000 0.928 140 K CB -0.499 31.885 32.500 -0.193 0.000 0.713 140 K HN 0.185 nan 8.250 nan 0.000 0.442 141 Y N -1.156 119.207 120.300 0.106 0.000 2.347 141 Y HA -0.005 4.548 4.550 0.005 0.000 0.294 141 Y C 1.974 177.937 175.900 0.106 0.000 1.117 141 Y CA 0.550 58.697 58.100 0.079 0.000 1.184 141 Y CB -0.426 38.076 38.460 0.070 0.000 1.047 141 Y HN 0.043 nan 8.280 nan 0.000 0.546 142 F N -0.165 119.874 119.950 0.148 0.000 2.171 142 F HA -0.183 4.348 4.527 0.006 0.000 0.300 142 F C 2.409 178.301 175.800 0.152 0.000 1.090 142 F CA 1.034 59.101 58.000 0.112 0.000 1.293 142 F CB -0.556 38.475 39.000 0.052 0.000 1.013 142 F HN -0.098 nan 8.300 nan 0.000 0.486 143 V N 0.256 120.292 119.914 0.204 0.000 2.515 143 V HA -0.288 3.836 4.120 0.006 0.000 0.250 143 V C 2.072 178.188 176.094 0.037 0.000 1.058 143 V CA 2.290 64.663 62.300 0.122 0.000 1.064 143 V CB -0.323 31.541 31.823 0.068 0.000 0.675 143 V HN 0.507 nan 8.190 nan 0.000 0.461 144 Q N -0.782 119.009 119.800 -0.015 0.000 2.079 144 Q HA -0.170 4.173 4.340 0.006 0.000 0.200 144 Q C 2.181 178.136 176.000 -0.075 0.000 0.974 144 Q CA 1.776 57.575 55.803 -0.006 0.000 0.840 144 Q CB -0.275 28.477 28.738 0.024 0.000 0.898 144 Q HN 0.584 nan 8.270 nan 0.000 0.430 145 L N 0.382 121.527 121.223 -0.129 0.000 2.083 145 L HA -0.168 4.175 4.340 0.006 0.000 0.209 145 L C 2.056 178.715 176.870 -0.353 0.000 1.083 145 L CA 1.680 56.388 54.840 -0.220 0.000 0.752 145 L CB -0.624 41.295 42.059 -0.234 0.000 0.899 145 L HN 0.264 nan 8.230 nan 0.000 0.433 146 C N -1.625 117.405 119.300 -0.449 0.000 2.440 146 C HA -0.100 4.364 4.460 0.006 0.000 0.278 146 C C 3.137 177.704 174.990 -0.705 0.000 1.295 146 C CA 1.061 59.801 59.018 -0.463 0.000 1.738 146 C CB -0.993 26.613 27.740 -0.224 0.000 1.987 146 C HN 0.697 nan 8.230 nan 0.000 0.492 147 S N 0.492 115.785 115.700 -0.679 0.000 2.356 147 S HA -0.123 4.351 4.470 0.006 0.000 0.223 147 S C 2.106 176.298 174.600 -0.680 0.000 1.032 147 S CA 1.553 59.269 58.200 -0.808 0.000 1.005 147 S CB -0.338 62.779 63.200 -0.138 0.000 0.867 147 S HN 0.621 nan 8.310 nan 0.000 0.449 148 A N 1.194 123.730 122.820 -0.473 0.000 1.865 148 A HA -0.088 4.236 4.320 0.006 0.000 0.217 148 A C 2.140 179.516 177.584 -0.347 0.000 1.191 148 A CA 1.818 53.592 52.037 -0.438 0.000 0.623 148 A CB -0.994 17.897 19.000 -0.181 0.000 0.826 148 A HN 0.538 nan 8.150 nan 0.000 0.444 149 L N -0.222 120.798 121.223 -0.338 0.000 2.141 149 L HA -0.085 4.258 4.340 0.006 0.000 0.209 149 L C 2.278 178.913 176.870 -0.392 0.000 1.094 149 L CA 2.249 56.893 54.840 -0.327 0.000 0.763 149 L CB -0.456 41.387 42.059 -0.359 0.000 0.908 149 L HN 0.578 nan 8.230 nan 0.000 0.437 150 E N -1.462 118.490 120.200 -0.412 0.000 2.107 150 E HA -0.295 4.058 4.350 0.006 0.000 0.191 150 E C 2.056 178.557 176.600 -0.165 0.000 0.982 150 E CA 1.066 57.291 56.400 -0.293 0.000 0.809 150 E CB -0.038 29.447 29.700 -0.359 0.000 0.756 150 E HN 0.709 nan 8.360 nan 0.000 0.459 151 H N 0.494 119.369 119.070 -0.325 0.000 2.290 151 H HA -0.112 4.447 4.556 0.006 0.000 0.298 151 H C 2.189 177.476 175.328 -0.068 0.000 1.087 151 H CA 2.487 58.409 56.048 -0.210 0.000 1.291 151 H CB -0.132 29.392 29.762 -0.397 0.000 1.369 151 H HN 0.087 nan 8.280 nan 0.000 0.492 152 M N -0.672 118.911 119.600 -0.030 0.000 2.065 152 M HA -0.223 4.261 4.480 0.006 0.000 0.259 152 M C 2.270 178.682 176.300 0.187 0.000 1.069 152 M CA 2.110 57.454 55.300 0.074 0.000 1.110 152 M CB -0.589 32.128 32.600 0.195 0.000 1.328 152 M HN 0.540 nan 8.290 nan 0.000 0.405 153 H N -0.600 118.489 119.070 0.031 0.000 2.387 153 H HA -0.099 4.460 4.556 0.005 0.000 0.299 153 H C 2.486 177.719 175.328 -0.158 0.000 1.090 153 H CA 1.409 57.451 56.048 -0.009 0.000 1.332 153 H CB -0.052 29.685 29.762 -0.041 0.000 1.386 153 H HN 0.480 nan 8.280 nan 0.000 0.516 154 S N 0.994 116.682 115.700 -0.020 0.000 2.399 154 S HA -0.102 4.372 4.470 0.006 0.000 0.231 154 S C 1.843 176.378 174.600 -0.107 0.000 1.022 154 S CA 0.700 58.850 58.200 -0.082 0.000 0.983 154 S CB 0.024 63.177 63.200 -0.077 0.000 0.803 154 S HN 0.251 nan 8.310 nan 0.000 0.480 155 R N 0.722 121.143 120.500 -0.132 0.000 2.320 155 R HA 0.264 4.608 4.340 0.006 0.000 0.211 155 R C 0.034 176.331 176.300 -0.004 0.000 0.931 155 R CA -0.029 56.007 56.100 -0.106 0.000 1.071 155 R CB -0.616 29.572 30.300 -0.186 0.000 1.025 155 R HN 0.308 nan 8.270 nan 0.000 0.495 156 R N -0.673 119.847 120.500 0.033 0.000 3.525 156 R HA -0.113 4.230 4.340 0.006 0.000 0.276 156 R C -0.759 175.745 176.300 0.339 0.000 1.116 156 R CA 0.390 56.601 56.100 0.185 0.000 0.745 156 R CB -3.086 27.281 30.300 0.112 0.000 1.185 156 R HN 0.001 nan 8.270 nan 0.000 0.454 157 V N 1.267 121.365 119.914 0.307 0.000 2.448 157 V HA 0.433 4.557 4.120 0.006 0.000 0.295 157 V C 1.035 177.257 176.094 0.212 0.000 1.025 157 V CA -0.598 61.804 62.300 0.170 0.000 0.859 157 V CB 2.018 33.882 31.823 0.068 0.000 0.988 157 V HN 0.149 nan 8.190 nan 0.000 0.431 158 M N 3.756 123.315 119.600 -0.069 0.000 2.249 158 M HA 0.354 4.838 4.480 0.006 0.000 0.351 158 M C 1.266 177.595 176.300 0.048 0.000 1.180 158 M CA -0.430 54.826 55.300 -0.073 0.000 1.127 158 M CB 0.877 33.301 32.600 -0.292 0.000 1.546 158 M HN 0.742 nan 8.290 nan 0.000 0.461 159 H N 3.187 122.333 119.070 0.127 0.000 2.317 159 H HA 0.038 4.597 4.556 0.005 0.000 0.304 159 H C 0.735 176.029 175.328 -0.056 0.000 1.067 159 H CA 2.083 58.171 56.048 0.067 0.000 1.352 159 H CB 0.492 30.327 29.762 0.121 0.000 1.398 159 H HN 0.784 nan 8.280 nan 0.000 0.510 160 R N -0.922 119.583 120.500 0.009 0.000 3.603 160 R HA -0.168 4.175 4.340 0.006 0.000 0.479 160 R C -0.481 175.762 176.300 -0.095 0.000 0.745 160 R CA 1.280 57.079 56.100 -0.502 0.000 1.476 160 R CB -1.406 28.509 30.300 -0.641 0.000 2.147 160 R HN 0.335 nan 8.270 nan 0.000 0.447 161 D N 0.399 120.972 120.400 0.287 0.000 2.997 161 D HA 0.287 4.930 4.640 0.006 0.000 0.362 161 D C -0.697 175.799 176.300 0.327 0.000 1.298 161 D CA -0.269 53.889 54.000 0.262 0.000 0.756 161 D CB 0.291 41.160 40.800 0.116 0.000 1.216 161 D HN 0.162 nan 8.370 nan 0.000 0.496 162 I N 2.333 123.075 120.570 0.286 0.000 2.452 162 I HA 0.193 4.366 4.170 0.006 0.000 0.287 162 I C 0.476 176.686 176.117 0.155 0.000 1.079 162 I CA 0.329 61.685 61.300 0.094 0.000 1.387 162 I CB 0.311 38.380 38.000 0.115 0.000 1.404 162 I HN 0.092 nan 8.210 nan 0.000 0.522 163 K N 5.441 125.816 120.400 -0.041 0.000 2.607 163 K HA 0.463 4.787 4.320 0.006 0.000 0.287 163 K C -2.939 173.474 176.600 -0.313 0.000 0.996 163 K CA -1.490 54.643 56.287 -0.257 0.000 0.876 163 K CB 1.539 33.723 32.500 -0.527 0.000 1.496 163 K HN -0.083 nan 8.250 nan 0.000 0.415 164 P HA -0.188 nan 4.420 nan 0.000 0.215 164 P C 1.131 178.207 177.300 -0.373 0.000 1.153 164 P CA 2.124 65.047 63.100 -0.295 0.000 0.853 164 P CB -0.002 31.552 31.700 -0.244 0.000 0.788 165 A N -1.026 121.517 122.820 -0.462 0.000 2.121 165 A HA -0.137 4.186 4.320 0.006 0.000 0.218 165 A C 1.991 179.260 177.584 -0.525 0.000 1.154 165 A CA 1.442 53.241 52.037 -0.397 0.000 0.679 165 A CB -1.191 17.615 19.000 -0.325 0.000 0.795 165 A HN 0.112 nan 8.150 nan 0.000 0.458 166 N N -0.556 117.840 118.700 -0.506 0.000 2.230 166 N HA 0.119 4.862 4.740 0.006 0.000 0.202 166 N C -0.706 174.411 175.510 -0.656 0.000 1.119 166 N CA 0.193 52.898 53.050 -0.575 0.000 0.851 166 N CB 0.447 38.809 38.487 -0.210 0.000 0.990 166 N HN 0.063 nan 8.380 nan 0.000 0.497 167 V N 2.574 122.133 119.914 -0.591 0.000 2.277 167 V HA 0.356 4.479 4.120 0.006 0.000 0.269 167 V C -0.335 175.515 176.094 -0.405 0.000 1.036 167 V CA -0.721 61.346 62.300 -0.388 0.000 0.821 167 V CB -0.427 31.275 31.823 -0.202 0.000 1.052 167 V HN -0.044 nan 8.190 nan 0.000 0.462 168 F N 4.441 124.377 119.950 -0.024 0.000 2.406 168 F HA 0.542 5.073 4.527 0.007 0.000 0.327 168 F C 0.399 176.198 175.800 -0.001 0.000 1.153 168 F CA -0.540 57.449 58.000 -0.018 0.000 1.218 168 F CB 0.638 39.631 39.000 -0.011 0.000 1.215 168 F HN 0.211 nan 8.300 nan 0.000 0.570 169 I N 0.996 121.682 120.570 0.194 0.000 2.478 169 I HA 0.208 4.382 4.170 0.006 0.000 0.287 169 I C 0.098 176.295 176.117 0.132 0.000 1.042 169 I CA -0.608 60.769 61.300 0.129 0.000 1.067 169 I CB 2.024 40.048 38.000 0.040 0.000 1.233 169 I HN 0.745 nan 8.210 nan 0.000 0.431 170 T N 2.234 116.862 114.554 0.124 0.000 2.689 170 T HA 0.307 4.660 4.350 0.006 0.000 0.308 170 T C 1.358 176.111 174.700 0.088 0.000 1.021 170 T CA 0.124 62.280 62.100 0.092 0.000 0.973 170 T CB 0.990 69.906 68.868 0.080 0.000 1.113 170 T HN 0.606 nan 8.240 nan 0.000 0.522 171 A N 0.313 123.175 122.820 0.069 0.000 2.067 171 A HA 0.069 4.393 4.320 0.006 0.000 0.219 171 A C 2.298 179.926 177.584 0.073 0.000 1.158 171 A CA 1.530 53.605 52.037 0.064 0.000 0.661 171 A CB -1.352 17.676 19.000 0.047 0.000 0.801 171 A HN 1.074 nan 8.150 nan 0.000 0.452 172 T N -4.406 110.195 114.554 0.078 0.000 3.206 172 T HA 0.422 4.775 4.350 0.006 0.000 0.253 172 T C 1.187 175.955 174.700 0.113 0.000 1.042 172 T CA 0.895 63.043 62.100 0.081 0.000 0.931 172 T CB -0.204 68.702 68.868 0.062 0.000 1.029 172 T HN 1.606 nan 8.240 nan 0.000 0.564 173 G N 0.732 109.626 108.800 0.157 0.000 2.153 173 G HA2 -0.236 3.728 3.960 0.006 0.000 0.252 173 G HA3 -0.236 3.728 3.960 0.006 0.000 0.252 173 G C 0.030 175.084 174.900 0.257 0.000 0.994 173 G CA -0.000 45.263 45.100 0.271 0.000 0.698 173 G HN 0.697 nan 8.290 nan 0.000 0.521 174 V N 0.856 120.869 119.914 0.165 0.000 2.488 174 V HA 0.402 4.525 4.120 0.006 0.000 0.277 174 V C 1.177 177.366 176.094 0.159 0.000 1.046 174 V CA -0.569 61.812 62.300 0.134 0.000 0.986 174 V CB 1.682 33.557 31.823 0.087 0.000 0.989 174 V HN 0.213 nan 8.190 nan 0.000 0.475 175 V N 6.610 126.622 119.914 0.163 0.000 2.555 175 V HA 0.283 4.406 4.120 0.006 0.000 0.286 175 V C 0.303 176.468 176.094 0.119 0.000 1.044 175 V CA -0.290 62.098 62.300 0.148 0.000 1.026 175 V CB 1.208 33.114 31.823 0.139 0.000 0.981 175 V HN 0.729 nan 8.190 nan 0.000 0.480 176 K N 4.917 125.402 120.400 0.141 0.000 2.572 176 K HA 0.373 4.696 4.320 0.006 0.000 0.244 176 K C -0.907 175.802 176.600 0.181 0.000 0.965 176 K CA -0.886 55.497 56.287 0.160 0.000 0.943 176 K CB 1.822 34.433 32.500 0.185 0.000 1.154 176 K HN 0.496 nan 8.250 nan 0.000 0.447 177 L N 2.496 123.782 121.223 0.106 0.000 2.477 177 L HA 0.226 4.569 4.340 0.006 0.000 0.272 177 L C 0.621 177.618 176.870 0.212 0.000 1.157 177 L CA 0.618 55.494 54.840 0.061 0.000 0.889 177 L CB 0.373 42.415 42.059 -0.028 0.000 1.158 177 L HN 0.710 nan 8.230 nan 0.000 0.473 178 G N 3.816 112.761 108.800 0.242 0.000 2.588 178 G HA2 0.258 4.221 3.960 0.006 0.000 0.281 178 G HA3 0.258 4.221 3.960 0.006 0.000 0.281 178 G C -0.748 174.394 174.900 0.403 0.000 1.236 178 G CA -0.381 44.984 45.100 0.442 0.000 0.969 178 G HN 0.806 nan 8.290 nan 0.000 0.504 179 D N -0.772 119.792 120.400 0.273 0.000 2.357 179 D HA 0.252 4.895 4.640 0.006 0.000 0.242 179 D C 0.021 176.394 176.300 0.122 0.000 1.153 179 D CA -0.339 53.760 54.000 0.165 0.000 0.918 179 D CB 1.274 42.032 40.800 -0.071 0.000 1.181 179 D HN -0.027 nan 8.370 nan 0.000 0.435 200 P HA 0.221 nan 4.420 nan 0.000 0.265 200 P C 0.662 178.032 177.300 0.116 0.000 1.187 200 P CA -0.377 62.779 63.100 0.094 0.000 0.766 200 P CB 0.609 32.375 31.700 0.111 0.000 0.820 201 Y N 1.671 121.953 120.300 -0.030 0.000 2.097 201 Y HA -0.150 4.405 4.550 0.008 0.000 0.282 201 Y C 0.405 176.278 175.900 -0.045 0.000 1.152 201 Y CA 1.558 59.580 58.100 -0.130 0.000 1.136 201 Y CB -0.057 38.200 38.460 -0.339 0.000 0.975 201 Y HN 0.296 nan 8.280 nan 0.000 0.498 202 Y N 0.578 121.050 120.300 0.286 0.000 2.356 202 Y HA 0.327 4.881 4.550 0.006 0.000 0.334 202 Y C -0.297 175.778 175.900 0.292 0.000 0.958 202 Y CA -1.614 56.660 58.100 0.291 0.000 1.196 202 Y CB 0.674 39.363 38.460 0.382 0.000 1.137 202 Y HN -0.081 nan 8.280 nan 0.000 0.485 203 M N 3.673 123.494 119.600 0.369 0.000 2.069 203 M HA 0.196 4.679 4.480 0.006 0.000 0.349 203 M C 0.230 176.487 176.300 -0.070 0.000 1.194 203 M CA -0.347 55.037 55.300 0.141 0.000 1.081 203 M CB 0.724 33.347 32.600 0.038 0.000 1.500 203 M HN 0.724 nan 8.290 nan 0.000 0.438 204 S N 4.456 119.952 115.700 -0.339 0.000 2.579 204 S HA 0.310 4.783 4.470 0.006 0.000 0.275 204 S C -1.909 172.267 174.600 -0.707 0.000 1.345 204 S CA -0.875 56.648 58.200 -1.128 0.000 1.031 204 S CB 0.555 63.219 63.200 -0.893 0.000 0.892 204 S HN 0.422 nan 8.310 nan 0.000 0.529 205 P HA -0.172 nan 4.420 nan 0.000 0.215 205 P C 1.658 178.904 177.300 -0.090 0.000 1.153 205 P CA 1.434 64.328 63.100 -0.344 0.000 0.853 205 P CB -0.092 31.399 31.700 -0.349 0.000 0.788 206 E N -0.188 119.890 120.200 -0.203 0.000 2.150 206 E HA -0.182 4.171 4.350 0.006 0.000 0.193 206 E C 1.807 178.367 176.600 -0.066 0.000 0.985 206 E CA 1.086 57.423 56.400 -0.104 0.000 0.814 206 E CB -0.670 28.941 29.700 -0.149 0.000 0.752 206 E HN 0.140 nan 8.360 nan 0.000 0.466 207 R N 0.857 121.286 120.500 -0.119 0.000 2.073 207 R HA 0.145 4.488 4.340 0.006 0.000 0.229 207 R C 2.623 178.873 176.300 -0.084 0.000 1.120 207 R CA 0.644 56.710 56.100 -0.056 0.000 0.967 207 R CB -0.814 29.482 30.300 -0.007 0.000 0.862 207 R HN 0.315 nan 8.270 nan 0.000 0.436 208 I N 0.373 120.846 120.570 -0.162 0.000 2.185 208 I HA -0.300 3.874 4.170 0.006 0.000 0.246 208 I C 0.996 176.890 176.117 -0.372 0.000 1.088 208 I CA 1.667 62.793 61.300 -0.291 0.000 1.347 208 I CB -0.312 37.418 38.000 -0.450 0.000 1.041 208 I HN 0.259 nan 8.210 nan 0.000 0.415 209 H N 0.122 119.135 119.070 -0.095 0.000 2.519 209 H HA 0.164 4.722 4.556 0.005 0.000 0.289 209 H C 0.059 175.348 175.328 -0.066 0.000 1.040 209 H CA -0.103 55.897 56.048 -0.080 0.000 1.165 209 H CB 0.040 29.751 29.762 -0.084 0.000 1.462 209 H HN 0.186 nan 8.280 nan 0.000 0.555 210 E N -0.008 120.197 120.200 0.008 0.000 2.791 210 E HA -0.206 4.148 4.350 0.006 0.000 0.271 210 E C -0.427 176.177 176.600 0.008 0.000 1.044 210 E CA -0.077 56.324 56.400 0.001 0.000 0.814 210 E CB -1.071 28.624 29.700 -0.008 0.000 1.400 210 E HN 0.496 nan 8.360 nan 0.000 0.423 211 N N 0.044 118.748 118.700 0.008 0.000 2.327 211 N HA 0.291 5.034 4.740 0.006 0.000 0.257 211 N C 0.607 176.112 175.510 -0.008 0.000 1.281 211 N CA 0.588 53.633 53.050 -0.010 0.000 0.942 211 N CB 0.343 38.812 38.487 -0.029 0.000 1.199 211 N HN 0.197 nan 8.380 nan 0.000 0.532 212 G N -0.620 108.172 108.800 -0.012 0.000 2.441 212 G HA2 0.098 4.062 3.960 0.006 0.000 0.243 212 G HA3 0.098 4.062 3.960 0.006 0.000 0.243 212 G C -0.702 174.202 174.900 0.007 0.000 1.281 212 G CA -0.108 44.995 45.100 0.006 0.000 0.854 212 G HN 0.465 nan 8.290 nan 0.000 0.560 213 Y N 3.256 123.516 120.300 -0.066 0.000 2.377 213 Y HA 0.287 4.842 4.550 0.008 0.000 0.330 213 Y C 0.633 176.462 175.900 -0.118 0.000 1.108 213 Y CA -0.041 58.014 58.100 -0.075 0.000 1.308 213 Y CB 0.631 39.049 38.460 -0.070 0.000 1.216 213 Y HN 0.807 nan 8.280 nan 0.000 0.518 214 N N 2.416 120.970 118.700 -0.244 0.000 3.278 214 N HA 0.176 4.920 4.740 0.006 0.000 0.307 214 N C -0.266 175.103 175.510 -0.234 0.000 1.551 214 N CA -0.711 52.227 53.050 -0.188 0.000 0.794 214 N CB -0.105 38.330 38.487 -0.086 0.000 1.770 214 N HN 0.416 nan 8.380 nan 0.000 0.612 215 F N 0.305 120.201 119.950 -0.089 0.000 2.216 215 F HA 0.098 4.628 4.527 0.005 0.000 0.300 215 F C 2.040 177.838 175.800 -0.003 0.000 1.085 215 F CA 0.916 58.818 58.000 -0.163 0.000 1.326 215 F CB -0.086 38.699 39.000 -0.359 0.000 1.027 215 F HN 0.286 nan 8.300 nan 0.000 0.497 216 K N 0.049 120.528 120.400 0.131 0.000 2.288 216 K HA -0.010 4.313 4.320 0.006 0.000 0.201 216 K C 2.094 178.727 176.600 0.055 0.000 1.048 216 K CA 0.894 57.249 56.287 0.115 0.000 0.956 216 K CB -0.658 31.886 32.500 0.074 0.000 0.746 216 K HN 0.185 nan 8.250 nan 0.000 0.461 217 S N 1.679 117.279 115.700 -0.167 0.000 2.383 217 S HA -0.119 4.355 4.470 0.006 0.000 0.227 217 S C 1.344 175.931 174.600 -0.022 0.000 1.026 217 S CA 1.164 59.157 58.200 -0.346 0.000 0.981 217 S CB -0.159 62.282 63.200 -1.264 0.000 0.818 217 S HN 0.262 nan 8.310 nan 0.000 0.472 218 D N 1.584 122.069 120.400 0.142 0.000 2.123 218 D HA -0.064 4.580 4.640 0.006 0.000 0.196 218 D C 1.824 178.309 176.300 0.307 0.000 0.992 218 D CA 0.741 54.972 54.000 0.385 0.000 0.833 218 D CB -0.250 40.879 40.800 0.548 0.000 0.954 218 D HN 0.244 nan 8.370 nan 0.000 0.455 219 I N 0.369 121.113 120.570 0.289 0.000 2.286 219 I HA -0.222 3.951 4.170 0.006 0.000 0.248 219 I C 2.385 178.629 176.117 0.212 0.000 1.115 219 I CA 0.689 62.132 61.300 0.239 0.000 1.392 219 I CB -1.168 36.972 38.000 0.233 0.000 1.065 219 I HN 0.314 nan 8.210 nan 0.000 0.418 220 W N 2.321 123.654 121.300 0.057 0.000 2.333 220 W HA -0.245 4.414 4.660 -0.001 0.000 0.316 220 W C 2.492 179.008 176.519 -0.006 0.000 1.215 220 W CA 1.992 59.347 57.345 0.017 0.000 1.278 220 W CB -0.466 28.992 29.460 -0.005 0.000 1.154 220 W HN 0.091 nan 8.180 nan 0.000 0.486 221 S N 1.395 117.263 115.700 0.280 0.000 2.368 221 S HA -0.232 4.242 4.470 0.006 0.000 0.225 221 S C 1.733 176.325 174.600 -0.013 0.000 1.030 221 S CA 1.530 59.835 58.200 0.175 0.000 0.999 221 S CB -0.865 62.626 63.200 0.486 0.000 0.844 221 S HN 0.259 nan 8.310 nan 0.000 0.459 222 L N 1.999 123.272 121.223 0.084 0.000 2.083 222 L HA -0.002 4.341 4.340 0.006 0.000 0.209 222 L C 2.222 179.136 176.870 0.073 0.000 1.083 222 L CA 1.850 56.762 54.840 0.121 0.000 0.752 222 L CB -1.174 40.972 42.059 0.144 0.000 0.899 222 L HN 0.320 nan 8.230 nan 0.000 0.433 223 G N -1.801 106.945 108.800 -0.090 0.000 2.403 223 G HA2 -0.228 3.736 3.960 0.006 0.000 0.216 223 G HA3 -0.228 3.736 3.960 0.006 0.000 0.216 223 G C 1.599 176.256 174.900 -0.406 0.000 1.154 223 G CA 0.822 45.792 45.100 -0.217 0.000 0.784 223 G HN 0.503 nan 8.290 nan 0.000 0.538 224 C N -0.094 118.820 119.300 -0.644 0.000 2.429 224 C HA 0.063 4.526 4.460 0.006 0.000 0.277 224 C C 2.760 177.430 174.990 -0.533 0.000 1.262 224 C CA 0.720 59.232 59.018 -0.842 0.000 1.733 224 C CB -0.978 25.871 27.740 -1.485 0.000 2.010 224 C HN 0.496 nan 8.230 nan 0.000 0.483 225 L N 0.271 121.283 121.223 -0.351 0.000 2.046 225 L HA -0.137 4.206 4.340 0.006 0.000 0.208 225 L C 2.393 179.224 176.870 -0.064 0.000 1.077 225 L CA 1.410 56.262 54.840 0.020 0.000 0.747 225 L CB -0.443 41.730 42.059 0.190 0.000 0.896 225 L HN 0.275 nan 8.230 nan 0.000 0.432 226 L N -0.964 120.152 121.223 -0.179 0.000 2.012 226 L HA -0.281 4.063 4.340 0.006 0.000 0.210 226 L C 2.339 178.955 176.870 -0.424 0.000 1.073 226 L CA 2.070 56.622 54.840 -0.480 0.000 0.748 226 L CB -1.049 40.538 42.059 -0.785 0.000 0.891 226 L HN 0.400 nan 8.230 nan 0.000 0.431 227 Y N 0.412 120.440 120.300 -0.453 0.000 2.151 227 Y HA -0.333 4.223 4.550 0.010 0.000 0.284 227 Y C 2.673 178.363 175.900 -0.349 0.000 1.166 227 Y CA 2.324 60.166 58.100 -0.430 0.000 1.163 227 Y CB -0.103 38.074 38.460 -0.471 0.000 0.974 227 Y HN 0.477 nan 8.280 nan 0.000 0.511 228 E N -0.258 119.927 120.200 -0.025 0.000 2.106 228 E HA -0.223 4.130 4.350 0.006 0.000 0.192 228 E C 2.136 178.644 176.600 -0.153 0.000 0.984 228 E CA 1.477 57.880 56.400 0.005 0.000 0.806 228 E CB -0.195 29.603 29.700 0.163 0.000 0.750 228 E HN 0.561 nan 8.360 nan 0.000 0.458 229 M N -0.037 119.434 119.600 -0.215 0.000 2.149 229 M HA -0.166 4.317 4.480 0.006 0.000 0.261 229 M C 2.311 178.362 176.300 -0.415 0.000 1.064 229 M CA 1.597 56.728 55.300 -0.281 0.000 1.102 229 M CB -0.075 32.359 32.600 -0.276 0.000 1.369 229 M HN 0.212 nan 8.290 nan 0.000 0.408 230 A N -0.545 121.911 122.820 -0.606 0.000 2.021 230 A HA 0.279 4.602 4.320 0.006 0.000 0.216 230 A C 2.106 179.321 177.584 -0.616 0.000 1.163 230 A CA 1.332 52.821 52.037 -0.913 0.000 0.676 230 A CB -0.336 17.779 19.000 -1.476 0.000 0.818 230 A HN 0.465 nan 8.150 nan 0.000 0.453 231 A N -1.454 121.038 122.820 -0.546 0.000 2.324 231 A HA 0.531 4.855 4.320 0.006 0.000 0.220 231 A C 0.942 178.421 177.584 -0.174 0.000 1.209 231 A CA 0.449 52.260 52.037 -0.377 0.000 0.918 231 A CB -0.258 18.387 19.000 -0.591 0.000 0.959 231 A HN 0.745 nan 8.150 nan 0.000 0.507 232 L N -1.409 119.720 121.223 -0.156 0.000 4.232 232 L HA -0.257 4.087 4.340 0.006 0.000 0.415 232 L C -0.234 176.608 176.870 -0.048 0.000 1.168 232 L CA 0.723 55.516 54.840 -0.078 0.000 0.966 232 L CB -2.221 39.809 42.059 -0.049 0.000 2.052 232 L HN 0.618 nan 8.230 nan 0.000 0.887 233 Q N -0.927 118.868 119.800 -0.009 0.000 2.426 233 Q HA 0.444 4.787 4.340 0.006 0.000 0.278 233 Q C -0.559 175.534 176.000 0.155 0.000 1.007 233 Q CA -0.526 55.285 55.803 0.013 0.000 0.850 233 Q CB 2.410 31.144 28.738 -0.006 0.000 1.427 233 Q HN 0.165 nan 8.270 nan 0.000 0.391 234 S N 2.202 117.993 115.700 0.151 0.000 2.573 234 S HA 0.051 4.525 4.470 0.006 0.000 0.277 234 S C -1.736 172.833 174.600 -0.052 0.000 1.346 234 S CA -0.793 57.503 58.200 0.160 0.000 1.034 234 S CB 0.253 63.583 63.200 0.217 0.000 0.879 234 S HN 0.470 nan 8.310 nan 0.000 0.528 235 P HA -0.025 nan 4.420 nan 0.000 0.217 235 P C 0.239 177.017 177.300 -0.870 0.000 1.150 235 P CA 1.236 63.553 63.100 -1.306 0.000 0.832 235 P CB 0.027 30.488 31.700 -2.066 0.000 0.787 236 F N -3.539 116.353 119.950 -0.096 0.000 2.772 236 F HA 0.266 4.795 4.527 0.005 0.000 0.302 236 F C 1.085 176.919 175.800 0.057 0.000 1.136 236 F CA -1.215 56.795 58.000 0.016 0.000 1.322 236 F CB -1.043 37.983 39.000 0.044 0.000 0.967 236 F HN -0.173 nan 8.300 nan 0.000 0.513 242 N N -0.647 118.037 118.700 -0.027 0.000 2.571 242 N HA 0.564 5.307 4.740 0.006 0.000 0.273 242 N C -0.315 175.195 175.510 0.001 0.000 1.340 242 N CA -0.954 52.091 53.050 -0.008 0.000 0.789 242 N CB 0.884 39.379 38.487 0.012 0.000 1.514 242 N HN 0.684 nan 8.380 nan 0.000 0.499 243 L N -0.855 120.366 121.223 -0.004 0.000 2.131 243 L HA -0.123 4.220 4.340 0.006 0.000 0.210 243 L C 1.604 178.499 176.870 0.042 0.000 1.092 243 L CA 1.224 56.048 54.840 -0.027 0.000 0.759 243 L CB -0.530 41.481 42.059 -0.079 0.000 0.903 243 L HN 0.579 nan 8.230 nan 0.000 0.435 244 Y N 1.342 121.595 120.300 -0.077 0.000 2.163 244 Y HA -0.230 4.321 4.550 0.002 0.000 0.288 244 Y C 3.002 178.877 175.900 -0.042 0.000 1.136 244 Y CA 1.186 59.252 58.100 -0.056 0.000 1.147 244 Y CB -0.606 37.832 38.460 -0.038 0.000 0.987 244 Y HN 0.248 nan 8.280 nan 0.000 0.509 245 S N -0.175 115.523 115.700 -0.004 0.000 2.402 245 S HA -0.157 4.317 4.470 0.006 0.000 0.229 245 S C 2.028 176.601 174.600 -0.045 0.000 1.021 245 S CA 1.083 59.229 58.200 -0.089 0.000 0.974 245 S CB -1.015 62.145 63.200 -0.066 0.000 0.800 245 S HN 0.355 nan 8.310 nan 0.000 0.484 246 L N 2.043 123.250 121.223 -0.026 0.000 2.017 246 L HA -0.031 4.312 4.340 0.006 0.000 0.208 246 L C 2.691 179.502 176.870 -0.099 0.000 1.073 246 L CA 1.593 56.399 54.840 -0.056 0.000 0.745 246 L CB -1.431 40.592 42.059 -0.061 0.000 0.894 246 L HN 0.581 nan 8.230 nan 0.000 0.432 247 C N 0.210 119.482 119.300 -0.047 0.000 2.413 247 C HA -0.181 4.283 4.460 0.006 0.000 0.276 247 C C 2.840 177.828 174.990 -0.003 0.000 1.248 247 C CA 1.096 60.111 59.018 -0.004 0.000 1.742 247 C CB -0.948 26.867 27.740 0.125 0.000 2.017 247 C HN 0.523 nan 8.230 nan 0.000 0.481 248 K N 0.847 121.233 120.400 -0.024 0.000 2.009 248 K HA -0.162 4.162 4.320 0.006 0.000 0.210 248 K C 2.056 178.653 176.600 -0.006 0.000 1.049 248 K CA 1.671 57.932 56.287 -0.044 0.000 0.929 248 K CB -0.617 31.807 32.500 -0.126 0.000 0.714 248 K HN 0.580 nan 8.250 nan 0.000 0.440 249 K N 0.634 121.038 120.400 0.007 0.000 2.097 249 K HA -0.025 4.299 4.320 0.006 0.000 0.206 249 K C 2.240 178.920 176.600 0.134 0.000 1.049 249 K CA 0.954 57.306 56.287 0.109 0.000 0.933 249 K CB -0.091 32.536 32.500 0.211 0.000 0.717 249 K HN 0.093 nan 8.250 nan 0.000 0.442 250 I N 0.968 121.485 120.570 -0.088 0.000 2.286 250 I HA -0.193 3.980 4.170 0.006 0.000 0.245 250 I C 1.739 177.907 176.117 0.084 0.000 1.104 250 I CA 0.971 62.196 61.300 -0.124 0.000 1.397 250 I CB -0.087 37.733 38.000 -0.299 0.000 1.072 250 I HN 0.129 nan 8.210 nan 0.000 0.417 251 E N 0.661 120.885 120.200 0.040 0.000 2.478 251 E HA -0.139 4.215 4.350 0.006 0.000 0.198 251 E C 1.027 177.669 176.600 0.071 0.000 1.046 251 E CA 0.725 57.156 56.400 0.051 0.000 0.870 251 E CB 0.006 29.721 29.700 0.024 0.000 0.818 251 E HN 0.616 nan 8.360 nan 0.000 0.527 252 Q N -0.932 118.924 119.800 0.093 0.000 2.135 252 Q HA 0.154 4.498 4.340 0.006 0.000 0.231 252 Q C -0.135 175.928 176.000 0.105 0.000 0.817 252 Q CA -0.234 55.617 55.803 0.079 0.000 1.073 252 Q CB 0.462 29.229 28.738 0.047 0.000 1.176 252 Q HN 0.141 nan 8.270 nan 0.000 0.478 253 C N 2.411 121.834 119.300 0.204 0.000 3.603 253 C HA -0.182 4.281 4.460 0.006 0.000 0.279 253 C C 0.509 175.525 174.990 0.043 0.000 1.436 253 C CA 0.812 59.977 59.018 0.245 0.000 2.054 253 C CB -2.198 25.591 27.740 0.082 0.000 1.341 253 C HN 0.562 nan 8.230 nan 0.000 0.608 254 D N 0.734 121.260 120.400 0.211 0.000 2.688 254 D HA 0.372 5.016 4.640 0.006 0.000 0.228 254 D C 0.075 176.464 176.300 0.147 0.000 1.116 254 D CA 0.035 54.100 54.000 0.108 0.000 1.023 254 D CB -0.132 40.742 40.800 0.123 0.000 1.100 254 D HN 0.731 nan 8.370 nan 0.000 0.487 255 Y N -0.866 119.398 120.300 -0.061 0.000 2.512 255 Y HA 0.742 5.294 4.550 0.003 0.000 0.348 255 Y C -2.783 173.060 175.900 -0.095 0.000 0.990 255 Y CA -3.252 54.702 58.100 -0.243 0.000 1.033 255 Y CB 0.270 38.285 38.460 -0.743 0.000 1.259 255 Y HN -0.096 nan 8.280 nan 0.000 0.461 256 P HA 0.259 nan 4.420 nan 0.000 0.271 256 P C -2.614 174.813 177.300 0.211 0.000 1.220 256 P CA -0.924 62.241 63.100 0.109 0.000 0.768 256 P CB 0.364 32.151 31.700 0.145 0.000 0.848 257 P HA 0.069 nan 4.420 nan 0.000 0.269 257 P C -0.226 177.136 177.300 0.104 0.000 1.209 257 P CA 0.114 63.277 63.100 0.105 0.000 0.776 257 P CB 0.410 32.123 31.700 0.020 0.000 0.876 258 L N 4.183 125.448 121.223 0.070 0.000 2.439 258 L HA 0.262 4.606 4.340 0.006 0.000 0.269 258 L C -1.789 175.127 176.870 0.077 0.000 1.179 258 L CA -1.882 52.950 54.840 -0.013 0.000 0.828 258 L CB -0.228 41.755 42.059 -0.127 0.000 1.106 258 L HN 0.257 nan 8.230 nan 0.000 0.467 259 P HA 0.060 nan 4.420 nan 0.000 0.276 259 P C 0.339 177.635 177.300 -0.006 0.000 1.243 259 P CA -0.317 62.810 63.100 0.045 0.000 0.768 259 P CB 0.988 32.723 31.700 0.058 0.000 0.856 260 S N 1.703 117.372 115.700 -0.052 0.000 2.453 260 S HA -0.150 4.323 4.470 0.006 0.000 0.231 260 S C 1.215 175.737 174.600 -0.130 0.000 1.005 260 S CA 0.917 59.088 58.200 -0.048 0.000 0.949 260 S CB -0.705 62.477 63.200 -0.031 0.000 0.774 260 S HN 0.500 nan 8.310 nan 0.000 0.510 261 D N 0.816 121.054 120.400 -0.269 0.000 2.312 261 D HA -0.139 4.504 4.640 0.006 0.000 0.211 261 D C 1.372 177.411 176.300 -0.435 0.000 0.964 261 D CA 1.010 54.797 54.000 -0.356 0.000 0.877 261 D CB -0.589 39.955 40.800 -0.427 0.000 0.924 261 D HN 0.576 nan 8.370 nan 0.000 0.515 262 H N -1.277 117.629 119.070 -0.273 0.000 2.615 262 H HA 0.152 4.711 4.556 0.006 0.000 0.275 262 H C -0.045 174.787 175.328 -0.827 0.000 0.981 262 H CA 0.163 55.850 56.048 -0.601 0.000 1.252 262 H CB 0.148 29.397 29.762 -0.854 0.000 1.447 262 H HN 0.140 nan 8.280 nan 0.000 0.498 263 Y N 1.709 122.025 120.300 0.028 0.000 2.350 263 Y HA 0.282 4.836 4.550 0.006 0.000 0.338 263 Y C 0.636 176.543 175.900 0.012 0.000 0.961 263 Y CA -1.397 56.699 58.100 -0.007 0.000 1.100 263 Y CB 1.370 39.783 38.460 -0.078 0.000 1.179 263 Y HN -0.041 nan 8.280 nan 0.000 0.454 264 S N 0.384 116.199 115.700 0.193 0.000 2.572 264 S HA -0.023 4.450 4.470 0.006 0.000 0.267 264 S C 1.232 175.915 174.600 0.139 0.000 1.361 264 S CA -0.236 58.054 58.200 0.149 0.000 1.009 264 S CB 0.983 64.294 63.200 0.185 0.000 0.888 264 S HN 0.804 nan 8.310 nan 0.000 0.553 265 E N 0.781 121.041 120.200 0.100 0.000 2.085 265 E HA -0.189 4.164 4.350 0.006 0.000 0.194 265 E C 1.855 178.525 176.600 0.117 0.000 0.994 265 E CA 1.884 58.339 56.400 0.090 0.000 0.801 265 E CB -0.382 29.357 29.700 0.065 0.000 0.743 265 E HN 0.847 nan 8.360 nan 0.000 0.453 266 E N 0.037 120.318 120.200 0.136 0.000 2.038 266 E HA -0.186 4.167 4.350 0.006 0.000 0.195 266 E C 2.100 178.854 176.600 0.256 0.000 1.000 266 E CA 1.493 57.991 56.400 0.163 0.000 0.803 266 E CB -0.453 29.320 29.700 0.122 0.000 0.750 266 E HN 0.399 nan 8.360 nan 0.000 0.448 267 L N 0.150 121.579 121.223 0.344 0.000 2.017 267 L HA -0.192 4.151 4.340 0.006 0.000 0.208 267 L C 2.448 179.351 176.870 0.054 0.000 1.073 267 L CA 1.547 56.537 54.840 0.251 0.000 0.745 267 L CB -0.157 41.956 42.059 0.091 0.000 0.894 267 L HN 0.095 nan 8.230 nan 0.000 0.432 268 R N -0.867 119.674 120.500 0.069 0.000 2.096 268 R HA -0.162 4.182 4.340 0.006 0.000 0.235 268 R C 2.279 178.624 176.300 0.075 0.000 1.127 268 R CA 1.286 57.415 56.100 0.047 0.000 0.968 268 R CB -0.325 30.017 30.300 0.070 0.000 0.861 268 R HN 0.472 nan 8.270 nan 0.000 0.440 269 Q N 0.540 120.400 119.800 0.100 0.000 2.123 269 Q HA -0.096 4.247 4.340 0.006 0.000 0.199 269 Q C 2.177 178.252 176.000 0.125 0.000 0.966 269 Q CA 0.910 56.779 55.803 0.111 0.000 0.845 269 Q CB -0.259 28.550 28.738 0.118 0.000 0.907 269 Q HN 0.213 nan 8.270 nan 0.000 0.439 270 L N 0.216 121.525 121.223 0.144 0.000 2.046 270 L HA -0.136 4.208 4.340 0.006 0.000 0.208 270 L C 2.226 179.143 176.870 0.077 0.000 1.077 270 L CA 1.305 56.245 54.840 0.167 0.000 0.747 270 L CB -0.690 41.507 42.059 0.230 0.000 0.896 270 L HN -0.062 nan 8.230 nan 0.000 0.432 271 V N 0.208 120.115 119.914 -0.011 0.000 2.255 271 V HA -0.367 3.756 4.120 0.006 0.000 0.247 271 V C 2.496 178.558 176.094 -0.053 0.000 1.051 271 V CA 2.257 64.505 62.300 -0.086 0.000 1.018 271 V CB -0.892 30.868 31.823 -0.105 0.000 0.641 271 V HN 0.663 nan 8.190 nan 0.000 0.445 272 N N 0.258 118.981 118.700 0.038 0.000 2.104 272 N HA -0.228 4.515 4.740 0.006 0.000 0.190 272 N C 2.030 177.586 175.510 0.078 0.000 1.024 272 N CA 2.250 55.355 53.050 0.093 0.000 0.853 272 N CB -0.083 38.487 38.487 0.137 0.000 1.008 272 N HN 0.678 nan 8.380 nan 0.000 0.424 273 M N -0.671 118.980 119.600 0.084 0.000 2.200 273 M HA -0.009 4.474 4.480 0.006 0.000 0.265 273 M C 2.305 178.658 176.300 0.087 0.000 1.066 273 M CA 1.201 56.555 55.300 0.090 0.000 1.127 273 M CB -0.601 32.059 32.600 0.099 0.000 1.379 273 M HN 0.047 nan 8.290 nan 0.000 0.420 274 C N 1.916 121.255 119.300 0.064 0.000 2.435 274 C HA 0.035 4.498 4.460 0.006 0.000 0.279 274 C C 2.365 177.352 174.990 -0.006 0.000 1.321 274 C CA 0.630 59.680 59.018 0.053 0.000 1.752 274 C CB -1.126 26.635 27.740 0.034 0.000 1.959 274 C HN 0.781 nan 8.230 nan 0.000 0.500 275 I N -1.362 119.128 120.570 -0.132 0.000 3.874 275 I HA 0.239 4.413 4.170 0.006 0.000 0.331 275 I C 0.333 176.557 176.117 0.177 0.000 1.489 275 I CA -0.132 60.989 61.300 -0.297 0.000 1.187 275 I CB -0.796 36.673 38.000 -0.885 0.000 1.150 275 I HN 0.154 nan 8.210 nan 0.000 0.412 276 N N 3.364 122.201 118.700 0.228 0.000 2.454 276 N HA 0.071 4.815 4.740 0.006 0.000 0.260 276 N C -1.476 174.242 175.510 0.347 0.000 1.218 276 N CA -0.920 52.284 53.050 0.256 0.000 0.904 276 N CB 1.316 39.900 38.487 0.161 0.000 1.065 276 N HN 0.046 nan 8.380 nan 0.000 0.462 277 P HA -0.123 nan 4.420 nan 0.000 0.216 277 P C -0.121 177.205 177.300 0.043 0.000 1.150 277 P CA 1.241 64.423 63.100 0.137 0.000 0.843 277 P CB 0.092 31.842 31.700 0.084 0.000 0.787 278 D N -1.081 119.357 120.400 0.062 0.000 2.336 278 D HA 0.063 4.707 4.640 0.006 0.000 0.249 278 D C -1.668 174.658 176.300 0.043 0.000 1.213 278 D CA -2.365 51.650 54.000 0.026 0.000 0.870 278 D CB 0.666 41.481 40.800 0.024 0.000 1.076 278 D HN -0.023 nan 8.370 nan 0.000 0.483 279 P HA -0.120 nan 4.420 nan 0.000 0.218 279 P C 0.882 178.205 177.300 0.039 0.000 1.148 279 P CA 0.827 63.946 63.100 0.032 0.000 0.822 279 P CB 0.365 32.060 31.700 -0.009 0.000 0.784 280 E N -0.121 120.092 120.200 0.022 0.000 2.268 280 E HA -0.121 4.232 4.350 0.006 0.000 0.195 280 E C 1.564 178.176 176.600 0.021 0.000 0.995 280 E CA 0.953 57.364 56.400 0.018 0.000 0.836 280 E CB -0.338 29.366 29.700 0.007 0.000 0.763 280 E HN 0.424 nan 8.360 nan 0.000 0.491 281 K N 0.525 120.945 120.400 0.032 0.000 2.365 281 K HA 0.067 4.391 4.320 0.006 0.000 0.197 281 K C 0.703 177.327 176.600 0.040 0.000 1.042 281 K CA 0.063 56.370 56.287 0.032 0.000 0.987 281 K CB 0.277 32.804 32.500 0.044 0.000 0.779 281 K HN -0.021 nan 8.250 nan 0.000 0.484 282 R N 2.087 122.627 120.500 0.067 0.000 2.539 282 R HA 0.123 4.467 4.340 0.006 0.000 0.275 282 R C -2.349 173.986 176.300 0.058 0.000 1.077 282 R CA -1.629 54.523 56.100 0.087 0.000 1.097 282 R CB -0.022 30.360 30.300 0.137 0.000 1.018 282 R HN -0.000 nan 8.270 nan 0.000 0.483 283 P HA -0.003 nan 4.420 nan 0.000 0.274 283 P C -0.984 176.394 177.300 0.129 0.000 1.246 283 P CA -0.405 62.714 63.100 0.033 0.000 0.795 283 P CB 0.559 32.300 31.700 0.069 0.000 1.006 284 D N -0.090 120.389 120.400 0.131 0.000 2.377 284 D HA -0.049 4.595 4.640 0.006 0.000 0.245 284 D C 1.252 177.681 176.300 0.216 0.000 1.196 284 D CA -0.594 53.507 54.000 0.167 0.000 0.962 284 D CB 0.322 41.194 40.800 0.120 0.000 1.127 284 D HN 0.073 nan 8.370 nan 0.000 0.471 285 V N 0.817 120.855 119.914 0.206 0.000 2.515 285 V HA -0.222 3.901 4.120 0.006 0.000 0.250 285 V C 2.154 178.341 176.094 0.155 0.000 1.058 285 V CA 2.354 64.732 62.300 0.130 0.000 1.064 285 V CB -0.657 31.134 31.823 -0.054 0.000 0.675 285 V HN 0.745 nan 8.190 nan 0.000 0.461 286 T N -0.782 113.873 114.554 0.169 0.000 2.746 286 T HA -0.221 4.132 4.350 0.006 0.000 0.267 286 T C 1.562 176.389 174.700 0.211 0.000 1.039 286 T CA 2.250 64.465 62.100 0.190 0.000 1.142 286 T CB -0.352 68.603 68.868 0.144 0.000 0.866 286 T HN 0.763 nan 8.240 nan 0.000 0.444 287 Y N 1.495 121.858 120.300 0.104 0.000 2.200 287 Y HA -0.114 4.440 4.550 0.007 0.000 0.290 287 Y C 2.200 178.173 175.900 0.121 0.000 1.137 287 Y CA 0.763 58.918 58.100 0.091 0.000 1.163 287 Y CB -0.415 38.093 38.460 0.079 0.000 0.988 287 Y HN -0.027 nan 8.280 nan 0.000 0.518 288 V N -0.195 119.871 119.914 0.254 0.000 2.295 288 V HA -0.320 3.803 4.120 0.006 0.000 0.246 288 V C 2.094 178.297 176.094 0.181 0.000 1.049 288 V CA 2.214 64.646 62.300 0.220 0.000 1.024 288 V CB -1.267 30.728 31.823 0.287 0.000 0.648 288 V HN 0.529 nan 8.190 nan 0.000 0.447 289 Y N 1.720 122.024 120.300 0.007 0.000 2.114 289 Y HA -0.265 4.288 4.550 0.005 0.000 0.282 289 Y C 2.400 178.268 175.900 -0.054 0.000 1.165 289 Y CA 1.789 59.870 58.100 -0.031 0.000 1.148 289 Y CB -0.721 37.715 38.460 -0.039 0.000 0.972 289 Y HN 0.354 nan 8.280 nan 0.000 0.504 290 D N -0.740 119.580 120.400 -0.134 0.000 2.117 290 D HA -0.165 4.479 4.640 0.006 0.000 0.197 290 D C 2.463 178.593 176.300 -0.283 0.000 0.987 290 D CA 1.665 55.504 54.000 -0.268 0.000 0.829 290 D CB -0.439 40.237 40.800 -0.208 0.000 0.961 290 D HN 0.301 nan 8.370 nan 0.000 0.460 291 V N 1.455 121.189 119.914 -0.300 0.000 2.343 291 V HA -0.232 3.892 4.120 0.006 0.000 0.247 291 V C 2.553 178.462 176.094 -0.309 0.000 1.051 291 V CA 1.759 63.878 62.300 -0.302 0.000 1.036 291 V CB -0.825 30.842 31.823 -0.259 0.000 0.654 291 V HN 0.176 nan 8.190 nan 0.000 0.451 292 A N -0.228 122.537 122.820 -0.090 0.000 1.902 292 A HA -0.248 4.075 4.320 0.006 0.000 0.217 292 A C 2.314 179.819 177.584 -0.131 0.000 1.181 292 A CA 2.038 54.089 52.037 0.024 0.000 0.623 292 A CB -0.446 18.799 19.000 0.408 0.000 0.818 292 A HN 0.539 nan 8.150 nan 0.000 0.443 293 K N -0.868 119.425 120.400 -0.179 0.000 2.057 293 K HA -0.114 4.210 4.320 0.006 0.000 0.207 293 K C 2.389 178.881 176.600 -0.181 0.000 1.049 293 K CA 1.389 57.568 56.287 -0.180 0.000 0.931 293 K CB -0.184 32.113 32.500 -0.339 0.000 0.714 293 K HN 0.366 nan 8.250 nan 0.000 0.440 294 R N 0.101 120.449 120.500 -0.253 0.000 2.073 294 R HA -0.037 4.307 4.340 0.006 0.000 0.234 294 R C 2.323 178.431 176.300 -0.320 0.000 1.134 294 R CA 1.354 57.305 56.100 -0.249 0.000 0.952 294 R CB -0.041 30.114 30.300 -0.243 0.000 0.850 294 R HN 0.135 nan 8.270 nan 0.000 0.433 295 M N -0.871 118.405 119.600 -0.539 0.000 2.200 295 M HA -0.122 4.362 4.480 0.006 0.000 0.265 295 M C 2.044 178.006 176.300 -0.563 0.000 1.066 295 M CA 1.552 56.372 55.300 -0.800 0.000 1.127 295 M CB -1.091 30.394 32.600 -1.858 0.000 1.379 295 M HN 0.200 nan 8.290 nan 0.000 0.420 296 H N 0.864 119.674 119.070 -0.433 0.000 2.353 296 H HA 0.034 4.594 4.556 0.006 0.000 0.300 296 H C 1.875 177.144 175.328 -0.098 0.000 1.090 296 H CA 2.250 58.227 56.048 -0.119 0.000 1.327 296 H CB 0.051 29.809 29.762 -0.007 0.000 1.383 296 H HN 0.283 nan 8.280 nan 0.000 0.508 297 A N -0.097 122.581 122.820 -0.236 0.000 1.930 297 A HA -0.127 4.197 4.320 0.006 0.000 0.217 297 A C 2.608 180.066 177.584 -0.208 0.000 1.175 297 A CA 1.421 53.311 52.037 -0.245 0.000 0.627 297 A CB -1.104 17.806 19.000 -0.149 0.000 0.815 297 A HN 0.790 nan 8.150 nan 0.000 0.443 298 C N -2.282 116.908 119.300 -0.182 0.000 2.799 298 C HA 0.228 4.692 4.460 0.006 0.000 0.267 298 C C 2.258 177.191 174.990 -0.095 0.000 1.257 298 C CA 0.923 59.863 59.018 -0.129 0.000 1.702 298 C CB -1.149 26.522 27.740 -0.115 0.000 1.934 298 C HN 0.602 nan 8.230 nan 0.000 0.594 299 T N -1.450 113.048 114.554 -0.094 0.000 3.081 299 T HA 0.528 4.882 4.350 0.006 0.000 0.250 299 T C 0.679 175.365 174.700 -0.024 0.000 1.100 299 T CA 0.790 62.887 62.100 -0.005 0.000 1.038 299 T CB -0.047 68.899 68.868 0.129 0.000 0.962 299 T HN 0.804 nan 8.240 nan 0.000 0.516 300 A N 0.000 122.752 122.820 -0.113 0.000 2.254 300 A HA 0.000 4.324 4.320 0.006 0.000 0.244 300 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 300 A CB 0.000 18.848 19.000 -0.254 0.000 0.831 300 A HN 0.000 nan 8.150 nan 0.000 0.486