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 1qbl_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PEKGLEWIGR DATA SEQUENCE IDPASGNTKY DPKFQDKATI TADTSSNTAY LQLSSLTSED TAVYYcAGYD DATA SEQUENCE YGNFDYWGQG TTLTVSSAET TPPSVYPLAP GTAALKSSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LTSSVTVPSS TWPSQTVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRNC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 V N 1.243 121.104 119.914 -0.088 0.000 2.547 2 V HA 0.613 4.545 4.120 -0.314 0.000 0.299 2 V C -0.731 175.298 176.094 -0.107 0.000 1.040 2 V CA -0.272 61.923 62.300 -0.174 0.000 0.913 2 V CB 1.305 32.657 31.823 -0.784 0.000 0.992 2 V HN 0.540 nan 8.190 nan 0.000 0.449 3 Q N 3.571 123.380 119.800 0.014 0.000 2.352 3 Q HA 0.610 4.762 4.340 -0.314 0.000 0.270 3 Q C -2.274 173.787 176.000 0.101 0.000 1.006 3 Q CA -0.451 55.386 55.803 0.057 0.000 0.880 3 Q CB 1.892 30.659 28.738 0.047 0.000 1.392 3 Q HN 0.559 nan 8.270 nan 0.000 0.401 4 L N 2.940 124.230 121.223 0.113 0.000 2.294 4 L HA 0.542 4.694 4.340 -0.314 0.000 0.283 4 L C -0.664 176.246 176.870 0.066 0.000 1.015 4 L CA -0.485 54.410 54.840 0.092 0.000 0.831 4 L CB 1.607 43.722 42.059 0.094 0.000 1.217 4 L HN 0.564 nan 8.230 nan 0.000 0.420 5 Q N 3.144 122.969 119.800 0.042 0.000 2.331 5 Q HA 0.430 4.582 4.340 -0.314 0.000 0.257 5 Q C -1.097 174.933 176.000 0.051 0.000 0.957 5 Q CA -0.063 55.768 55.803 0.047 0.000 0.923 5 Q CB 0.920 29.679 28.738 0.036 0.000 1.212 5 Q HN 0.536 nan 8.270 nan 0.000 0.443 6 Q N 1.725 121.567 119.800 0.070 0.000 2.306 6 Q HA 0.554 4.705 4.340 -0.314 0.000 0.265 6 Q C -0.351 175.709 176.000 0.100 0.000 1.022 6 Q CA -0.964 54.899 55.803 0.099 0.000 0.853 6 Q CB 1.653 30.456 28.738 0.108 0.000 1.327 6 Q HN 0.645 nan 8.270 nan 0.000 0.449 7 S N 0.555 116.326 115.700 0.118 0.000 2.560 7 S HA 0.102 4.384 4.470 -0.314 0.000 0.276 7 S C 0.608 175.258 174.600 0.083 0.000 1.350 7 S CA -0.091 58.166 58.200 0.095 0.000 1.024 7 S CB 0.227 63.487 63.200 0.101 0.000 0.864 7 S HN 0.739 nan 8.310 nan 0.000 0.536 8 G N 0.055 108.894 108.800 0.065 0.000 2.485 8 G HA2 0.525 4.297 3.960 -0.314 0.000 0.260 8 G HA3 0.525 4.297 3.960 -0.314 0.000 0.260 8 G C 0.101 175.037 174.900 0.060 0.000 1.459 8 G CA -0.388 44.746 45.100 0.056 0.000 1.060 8 G HN 1.048 nan 8.290 nan 0.000 0.546 9 A N -1.056 121.794 122.820 0.051 0.000 2.520 9 A HA 0.435 4.567 4.320 -0.314 0.000 0.235 9 A C 0.255 177.874 177.584 0.059 0.000 1.065 9 A CA 0.419 52.490 52.037 0.057 0.000 0.764 9 A CB 0.108 19.134 19.000 0.044 0.000 1.002 9 A HN 0.521 nan 8.150 nan 0.000 0.502 10 E N 0.779 121.020 120.200 0.068 0.000 2.234 10 E HA 0.457 4.618 4.350 -0.314 0.000 0.266 10 E C -1.605 175.040 176.600 0.074 0.000 0.877 10 E CA -0.498 55.937 56.400 0.059 0.000 0.758 10 E CB 2.029 31.753 29.700 0.041 0.000 1.170 10 E HN 0.595 nan 8.360 nan 0.000 0.415 11 L N 3.745 125.016 121.223 0.081 0.000 2.296 11 L HA 0.510 4.662 4.340 -0.314 0.000 0.286 11 L C -1.074 175.855 176.870 0.098 0.000 1.023 11 L CA -0.614 54.297 54.840 0.119 0.000 0.812 11 L CB 1.302 43.451 42.059 0.151 0.000 1.223 11 L HN 0.285 nan 8.230 nan 0.000 0.421 12 V N 3.270 123.243 119.914 0.099 0.000 3.159 12 V HA 0.526 4.457 4.120 -0.314 0.000 0.308 12 V C -0.881 175.245 176.094 0.052 0.000 1.190 12 V CA -1.098 61.236 62.300 0.057 0.000 1.037 12 V CB 2.268 34.105 31.823 0.025 0.000 1.060 12 V HN 0.667 nan 8.190 nan 0.000 0.437 13 K N 0.832 121.243 120.400 0.018 0.000 2.221 13 K HA 0.671 4.803 4.320 -0.314 0.000 0.243 13 K C -3.029 173.564 176.600 -0.012 0.000 0.968 13 K CA -2.071 54.212 56.287 -0.007 0.000 0.846 13 K CB 1.324 33.808 32.500 -0.026 0.000 1.141 13 K HN 0.271 nan 8.250 nan 0.000 0.434 14 P HA -0.128 nan 4.420 nan 0.000 0.263 14 P C 0.744 178.032 177.300 -0.020 0.000 1.175 14 P CA 1.689 64.777 63.100 -0.020 0.000 0.761 14 P CB 0.270 31.951 31.700 -0.030 0.000 0.794 15 G N 1.481 110.270 108.800 -0.017 0.000 2.320 15 G HA2 -0.272 3.500 3.960 -0.314 0.000 0.242 15 G HA3 -0.272 3.500 3.960 -0.314 0.000 0.242 15 G C 0.660 175.546 174.900 -0.024 0.000 1.033 15 G CA 0.212 45.300 45.100 -0.021 0.000 0.620 15 G HN 0.853 nan 8.290 nan 0.000 0.517 16 A N -0.178 122.629 122.820 -0.023 0.000 2.307 16 A HA 0.704 4.835 4.320 -0.314 0.000 0.271 16 A C 0.760 178.323 177.584 -0.036 0.000 1.188 16 A CA 1.421 53.442 52.037 -0.027 0.000 0.810 16 A CB 0.331 19.319 19.000 -0.021 0.000 1.123 16 A HN 1.273 nan 8.150 nan 0.000 0.509 17 S N -2.308 113.365 115.700 -0.044 0.000 2.548 17 S HA 0.595 4.877 4.470 -0.314 0.000 0.286 17 S C -1.217 173.340 174.600 -0.072 0.000 1.098 17 S CA -0.366 57.797 58.200 -0.063 0.000 0.930 17 S CB 1.640 64.800 63.200 -0.066 0.000 1.070 17 S HN 1.324 nan 8.310 nan 0.000 0.480 18 V N 3.195 123.048 119.914 -0.102 0.000 2.841 18 V HA 0.693 4.625 4.120 -0.314 0.000 0.310 18 V C -1.422 174.580 176.094 -0.153 0.000 1.090 18 V CA -0.664 61.568 62.300 -0.113 0.000 0.930 18 V CB 1.979 33.731 31.823 -0.119 0.000 1.014 18 V HN 0.828 nan 8.190 nan 0.000 0.425 19 K N 6.427 126.752 120.400 -0.126 0.000 2.507 19 K HA 0.579 4.711 4.320 -0.314 0.000 0.253 19 K C -1.331 175.224 176.600 -0.075 0.000 0.969 19 K CA -0.602 55.606 56.287 -0.131 0.000 0.908 19 K CB 1.158 33.587 32.500 -0.118 0.000 1.127 19 K HN 0.736 nan 8.250 nan 0.000 0.437 20 L N 2.675 123.805 121.223 -0.155 0.000 2.350 20 L HA 0.328 4.480 4.340 -0.314 0.000 0.275 20 L C 0.504 177.455 176.870 0.134 0.000 1.099 20 L CA -0.537 54.271 54.840 -0.053 0.000 0.808 20 L CB 1.506 43.452 42.059 -0.189 0.000 1.149 20 L HN 0.649 nan 8.230 nan 0.000 0.442 21 S N 1.471 117.321 115.700 0.250 0.000 2.578 21 S HA 0.571 4.852 4.470 -0.314 0.000 0.301 21 S C -0.774 173.979 174.600 0.255 0.000 1.091 21 S CA -0.728 57.616 58.200 0.240 0.000 1.032 21 S CB 1.930 65.257 63.200 0.211 0.000 1.064 21 S HN 0.740 nan 8.310 nan 0.000 0.508 22 c N 3.556 122.215 118.600 0.098 0.000 2.571 22 c HA 0.687 5.069 4.570 -0.314 0.000 0.343 22 c C -0.416 173.627 174.090 -0.078 0.000 1.082 22 c CA -0.167 56.172 56.329 0.017 0.000 1.339 22 c CB -0.301 42.157 42.510 -0.087 0.000 1.893 22 c HN 0.971 nan 8.230 nan 0.000 0.445 23 T N 4.854 119.380 114.554 -0.046 0.000 2.767 23 T HA 0.698 4.859 4.350 -0.314 0.000 0.284 23 T C 0.148 174.803 174.700 -0.074 0.000 0.973 23 T CA -0.178 61.879 62.100 -0.071 0.000 0.996 23 T CB 1.460 70.306 68.868 -0.036 0.000 0.927 23 T HN 1.038 nan 8.240 nan 0.000 0.456 24 A N 2.905 125.636 122.820 -0.149 0.000 2.325 24 A HA 0.861 4.993 4.320 -0.314 0.000 0.333 24 A C 0.079 177.497 177.584 -0.277 0.000 1.155 24 A CA -0.791 51.115 52.037 -0.219 0.000 0.814 24 A CB 0.916 19.637 19.000 -0.465 0.000 1.206 24 A HN 0.929 nan 8.150 nan 0.000 0.482 25 S N -0.087 115.503 115.700 -0.184 0.000 2.546 25 S HA 0.743 5.025 4.470 -0.314 0.000 0.274 25 S C 0.386 174.982 174.600 -0.006 0.000 1.121 25 S CA -0.014 58.113 58.200 -0.123 0.000 0.887 25 S CB 1.354 64.523 63.200 -0.053 0.000 1.094 25 S HN 2.607 nan 8.310 nan 0.000 0.474 26 G N 0.379 109.187 108.800 0.013 0.000 2.175 26 G HA2 -0.026 3.746 3.960 -0.314 0.000 0.244 26 G HA3 -0.026 3.746 3.960 -0.314 0.000 0.244 26 G C -0.200 174.857 174.900 0.263 0.000 0.982 26 G CA 0.452 45.620 45.100 0.114 0.000 0.641 26 G HN 2.120 nan 8.290 nan 0.000 0.527 27 F N -1.698 118.241 119.950 -0.019 0.000 2.799 27 F HA 0.667 5.006 4.527 -0.314 0.000 0.316 27 F C -1.384 174.391 175.800 -0.043 0.000 1.155 27 F CA -1.485 56.497 58.000 -0.030 0.000 0.916 27 F CB 0.526 39.527 39.000 0.001 0.000 1.294 27 F HN 0.067 nan 8.300 nan 0.000 0.447 28 N N 2.621 121.290 118.700 -0.051 0.000 2.422 28 N HA 0.311 4.863 4.740 -0.314 0.000 0.266 28 N C 0.983 176.463 175.510 -0.050 0.000 1.007 28 N CA -0.523 52.433 53.050 -0.156 0.000 0.941 28 N CB 1.346 39.799 38.487 -0.056 0.000 1.115 28 N HN 0.926 nan 8.380 nan 0.000 0.492 29 I N 0.865 121.326 120.570 -0.182 0.000 2.800 29 I HA -0.131 3.851 4.170 -0.314 0.000 0.266 29 I C 1.255 177.419 176.117 0.079 0.000 1.249 29 I CA 1.066 62.387 61.300 0.034 0.000 1.458 29 I CB 0.031 38.004 38.000 -0.045 0.000 1.093 29 I HN 0.332 nan 8.210 nan 0.000 0.466 30 K N 1.004 121.421 120.400 0.030 0.000 2.288 30 K HA -0.072 4.059 4.320 -0.314 0.000 0.201 30 K C 0.809 177.427 176.600 0.031 0.000 1.048 30 K CA 1.025 57.333 56.287 0.035 0.000 0.956 30 K CB -0.052 32.456 32.500 0.014 0.000 0.746 30 K HN 0.437 nan 8.250 nan 0.000 0.461 31 D N 0.225 120.634 120.400 0.014 0.000 2.336 31 D HA -0.010 4.442 4.640 -0.314 0.000 0.229 31 D C 0.540 176.774 176.300 -0.110 0.000 1.061 31 D CA 0.607 54.574 54.000 -0.056 0.000 0.875 31 D CB 0.665 41.401 40.800 -0.106 0.000 0.904 31 D HN 0.045 nan 8.370 nan 0.000 0.525 32 T N -1.400 113.134 114.554 -0.034 0.000 2.648 32 T HA 0.298 4.460 4.350 -0.314 0.000 0.304 32 T C -1.883 172.856 174.700 0.064 0.000 1.312 32 T CA -0.606 61.448 62.100 -0.077 0.000 1.023 32 T CB 0.600 69.453 68.868 -0.025 0.000 1.612 32 T HN -0.311 nan 8.240 nan 0.000 0.487 33 Y N 1.439 121.738 120.300 -0.001 0.000 2.360 33 Y HA 0.639 4.990 4.550 -0.332 0.000 0.337 33 Y C 0.416 176.198 175.900 -0.195 0.000 1.039 33 Y CA -1.677 56.337 58.100 -0.142 0.000 1.109 33 Y CB 1.238 39.537 38.460 -0.268 0.000 1.201 33 Y HN 0.371 nan 8.280 nan 0.000 0.458 34 M N 4.570 124.128 119.600 -0.070 0.000 2.088 34 M HA 0.268 4.560 4.480 -0.314 0.000 0.346 34 M C -0.323 175.791 176.300 -0.309 0.000 1.111 34 M CA -0.230 54.998 55.300 -0.120 0.000 1.017 34 M CB 0.133 32.709 32.600 -0.040 0.000 1.568 34 M HN 0.653 nan 8.290 nan 0.000 0.445 35 H N 1.216 120.081 119.070 -0.341 0.000 2.544 35 H HA 0.430 4.793 4.556 -0.321 0.000 0.342 35 H C -1.227 173.811 175.328 -0.482 0.000 1.185 35 H CA -0.324 55.520 56.048 -0.340 0.000 1.264 35 H CB 1.611 31.177 29.762 -0.326 0.000 1.607 35 H HN 0.637 nan 8.280 nan 0.000 0.550 36 W N 0.870 122.070 121.300 -0.168 0.000 2.781 36 W HA 0.434 4.905 4.660 -0.315 0.000 0.333 36 W C -1.124 175.329 176.519 -0.110 0.000 1.047 36 W CA -0.454 56.824 57.345 -0.111 0.000 1.236 36 W CB 1.709 31.093 29.460 -0.126 0.000 1.394 36 W HN 0.164 nan 8.180 nan 0.000 0.466 37 V N 3.606 123.677 119.914 0.262 0.000 2.638 37 V HA 0.421 4.352 4.120 -0.314 0.000 0.306 37 V C -0.273 175.973 176.094 0.252 0.000 1.052 37 V CA -1.464 61.001 62.300 0.274 0.000 0.885 37 V CB 1.718 33.816 31.823 0.459 0.000 0.999 37 V HN 0.417 nan 8.190 nan 0.000 0.424 38 K N 3.350 123.787 120.400 0.062 0.000 2.098 38 K HA 0.684 4.816 4.320 -0.314 0.000 0.258 38 K C -0.799 175.806 176.600 0.008 0.000 0.973 38 K CA -0.578 55.606 56.287 -0.172 0.000 0.898 38 K CB 1.515 33.885 32.500 -0.217 0.000 1.057 38 K HN 0.766 nan 8.250 nan 0.000 0.447 39 Q N 3.677 123.430 119.800 -0.077 0.000 2.406 39 Q HA 0.197 4.348 4.340 -0.314 0.000 0.244 39 Q C -1.225 174.772 176.000 -0.005 0.000 0.884 39 Q CA -0.690 55.139 55.803 0.044 0.000 0.813 39 Q CB 1.108 29.949 28.738 0.172 0.000 1.368 39 Q HN 0.592 nan 8.270 nan 0.000 0.439 40 R N 2.768 123.286 120.500 0.030 0.000 2.707 40 R HA 0.297 4.449 4.340 -0.314 0.000 0.270 40 R C -2.297 174.033 176.300 0.051 0.000 1.083 40 R CA -1.659 54.465 56.100 0.040 0.000 1.182 40 R CB -0.162 30.176 30.300 0.063 0.000 1.084 40 R HN 0.421 nan 8.270 nan 0.000 0.528 41 P HA -0.094 nan 4.420 nan 0.000 0.258 41 P C -0.387 176.948 177.300 0.058 0.000 1.187 41 P CA 0.779 63.916 63.100 0.062 0.000 0.767 41 P CB 0.194 31.939 31.700 0.076 0.000 0.770 42 E N 0.837 121.070 120.200 0.054 0.000 2.476 42 E HA -0.276 3.886 4.350 -0.314 0.000 0.251 42 E C -0.553 176.074 176.600 0.046 0.000 1.130 42 E CA 0.873 57.301 56.400 0.047 0.000 0.736 42 E CB -0.706 29.022 29.700 0.046 0.000 1.298 42 E HN 0.421 nan 8.360 nan 0.000 0.400 43 K N -1.362 119.070 120.400 0.052 0.000 2.263 43 K HA 0.630 4.762 4.320 -0.314 0.000 0.249 43 K C 0.395 177.031 176.600 0.061 0.000 1.076 43 K CA -0.528 55.792 56.287 0.055 0.000 0.884 43 K CB 1.416 33.953 32.500 0.062 0.000 1.394 43 K HN 0.062 nan 8.250 nan 0.000 0.476 44 G N 0.426 109.267 108.800 0.068 0.000 2.580 44 G HA2 0.404 4.176 3.960 -0.314 0.000 0.278 44 G HA3 0.404 4.176 3.960 -0.314 0.000 0.278 44 G C -0.311 174.652 174.900 0.106 0.000 1.212 44 G CA -0.745 44.399 45.100 0.073 0.000 0.939 44 G HN 0.313 nan 8.290 nan 0.000 0.513 45 L N 0.193 121.481 121.223 0.109 0.000 2.380 45 L HA 0.299 4.451 4.340 -0.314 0.000 0.273 45 L C 0.130 177.129 176.870 0.214 0.000 1.138 45 L CA 0.188 55.127 54.840 0.164 0.000 0.832 45 L CB 0.681 42.823 42.059 0.139 0.000 1.124 45 L HN 0.511 nan 8.230 nan 0.000 0.454 46 E N 2.348 122.704 120.200 0.260 0.000 2.241 46 E HA 0.123 4.285 4.350 -0.314 0.000 0.263 46 E C -1.504 175.308 176.600 0.353 0.000 0.882 46 E CA -0.654 55.943 56.400 0.328 0.000 0.769 46 E CB 1.781 31.710 29.700 0.381 0.000 1.185 46 E HN 0.424 nan 8.360 nan 0.000 0.415 47 W N 5.275 126.704 121.300 0.214 0.000 2.368 47 W HA 0.208 4.683 4.660 -0.308 0.000 0.316 47 W C 0.004 176.619 176.519 0.160 0.000 1.375 47 W CA 0.030 57.487 57.345 0.188 0.000 1.261 47 W CB 0.389 29.967 29.460 0.197 0.000 1.298 47 W HN 0.661 nan 8.180 nan 0.000 0.539 48 I N 4.724 125.039 120.570 -0.426 0.000 2.429 48 I HA 0.293 4.275 4.170 -0.314 0.000 0.247 48 I C 1.504 177.187 176.117 -0.724 0.000 1.099 48 I CA 1.065 62.022 61.300 -0.573 0.000 1.422 48 I CB -0.472 37.163 38.000 -0.609 0.000 1.112 48 I HN 0.587 nan 8.210 nan 0.000 0.430 49 G N 0.308 108.290 108.800 -1.363 0.000 2.321 49 G HA2 0.512 4.283 3.960 -0.314 0.000 0.296 49 G HA3 0.512 4.283 3.960 -0.314 0.000 0.296 49 G C -1.716 172.551 174.900 -1.055 0.000 1.287 49 G CA -0.735 43.419 45.100 -1.576 0.000 0.846 49 G HN 0.244 nan 8.290 nan 0.000 0.508 50 R N -1.463 118.612 120.500 -0.709 0.000 2.766 50 R HA 0.862 5.014 4.340 -0.314 0.000 0.270 50 R C -1.559 174.482 176.300 -0.432 0.000 1.035 50 R CA -0.875 54.914 56.100 -0.520 0.000 0.911 50 R CB 1.147 31.018 30.300 -0.715 0.000 1.243 50 R HN 1.172 nan 8.270 nan 0.000 0.460 51 I N 0.266 120.642 120.570 -0.323 0.000 2.647 51 I HA 0.431 4.413 4.170 -0.314 0.000 0.295 51 I C -1.335 174.685 176.117 -0.163 0.000 1.078 51 I CA -0.801 60.370 61.300 -0.215 0.000 1.048 51 I CB 2.428 40.380 38.000 -0.082 0.000 1.239 51 I HN 0.822 nan 8.210 nan 0.000 0.421 52 D N 8.411 128.734 120.400 -0.127 0.000 2.485 52 D HA 0.367 4.819 4.640 -0.314 0.000 0.221 52 D C -1.946 174.387 176.300 0.055 0.000 1.112 52 D CA -2.442 51.584 54.000 0.043 0.000 0.911 52 D CB 1.465 42.290 40.800 0.041 0.000 1.019 52 D HN 0.207 nan 8.370 nan 0.000 0.516 53 P HA -0.279 nan 4.420 nan 0.000 0.219 53 P C 1.156 178.483 177.300 0.046 0.000 1.161 53 P CA 2.385 65.514 63.100 0.048 0.000 0.909 53 P CB 0.202 31.930 31.700 0.046 0.000 0.793 54 A N -0.318 122.536 122.820 0.058 0.000 1.884 54 A HA -0.288 3.844 4.320 -0.314 0.000 0.219 54 A C 2.355 179.965 177.584 0.043 0.000 1.197 54 A CA 3.296 55.361 52.037 0.048 0.000 0.637 54 A CB -1.689 17.346 19.000 0.058 0.000 0.827 54 A HN 0.402 nan 8.150 nan 0.000 0.450 55 S N -3.083 112.647 115.700 0.049 0.000 2.486 55 S HA 0.402 4.684 4.470 -0.314 0.000 0.220 55 S C 1.602 176.217 174.600 0.024 0.000 1.011 55 S CA 1.105 59.327 58.200 0.036 0.000 0.921 55 S CB 0.143 63.368 63.200 0.041 0.000 0.785 55 S HN 2.056 nan 8.310 nan 0.000 0.517 56 G N 2.183 110.995 108.800 0.020 0.000 2.225 56 G HA2 -0.311 3.461 3.960 -0.314 0.000 0.254 56 G HA3 -0.311 3.461 3.960 -0.314 0.000 0.254 56 G C -0.013 174.883 174.900 -0.006 0.000 0.988 56 G CA 0.081 45.190 45.100 0.014 0.000 0.625 56 G HN 0.741 nan 8.290 nan 0.000 0.527 57 N N 1.523 120.212 118.700 -0.019 0.000 2.357 57 N HA 0.300 4.851 4.740 -0.314 0.000 0.257 57 N C 0.350 175.795 175.510 -0.108 0.000 1.250 57 N CA 1.401 54.424 53.050 -0.046 0.000 0.862 57 N CB 0.284 38.741 38.487 -0.050 0.000 1.066 57 N HN 0.559 nan 8.380 nan 0.000 0.468 58 T N 0.579 115.070 114.554 -0.105 0.000 2.907 58 T HA 0.517 4.679 4.350 -0.314 0.000 0.292 58 T C -0.946 173.592 174.700 -0.269 0.000 1.043 58 T CA -1.024 60.933 62.100 -0.238 0.000 1.003 58 T CB 2.222 70.968 68.868 -0.203 0.000 1.084 58 T HN 0.299 nan 8.240 nan 0.000 0.483 59 K N 1.348 121.462 120.400 -0.476 0.000 2.469 59 K HA 0.578 4.710 4.320 -0.314 0.000 0.254 59 K C -1.683 174.580 176.600 -0.562 0.000 0.939 59 K CA -0.583 55.550 56.287 -0.256 0.000 0.812 59 K CB 2.405 34.923 32.500 0.030 0.000 1.301 59 K HN 0.805 nan 8.250 nan 0.000 0.433 60 Y N -0.690 119.664 120.300 0.090 0.000 2.609 60 Y HA 0.217 4.583 4.550 -0.308 0.000 0.342 60 Y C -0.021 176.025 175.900 0.242 0.000 1.058 60 Y CA -0.980 57.138 58.100 0.030 0.000 1.055 60 Y CB 1.575 40.057 38.460 0.036 0.000 1.292 60 Y HN 0.459 nan 8.280 nan 0.000 0.476 61 D N 2.347 123.023 120.400 0.460 0.000 2.295 61 D HA 0.186 4.638 4.640 -0.314 0.000 0.248 61 D C -2.011 174.493 176.300 0.341 0.000 1.154 61 D CA -1.802 52.488 54.000 0.483 0.000 0.857 61 D CB 1.827 42.985 40.800 0.597 0.000 1.117 61 D HN 0.247 nan 8.370 nan 0.000 0.468 62 P HA -0.180 nan 4.420 nan 0.000 0.219 62 P C 1.114 178.438 177.300 0.039 0.000 1.145 62 P CA 1.179 64.354 63.100 0.125 0.000 0.813 62 P CB 0.277 32.038 31.700 0.101 0.000 0.771 63 K N -1.544 118.852 120.400 -0.006 0.000 2.097 63 K HA -0.069 4.063 4.320 -0.314 0.000 0.205 63 K C 0.984 177.346 176.600 -0.396 0.000 1.050 63 K CA 1.193 57.339 56.287 -0.234 0.000 0.938 63 K CB -0.203 32.084 32.500 -0.355 0.000 0.718 63 K HN 0.111 nan 8.250 nan 0.000 0.442 64 F N 1.016 121.007 119.950 0.068 0.000 2.664 64 F HA 0.097 4.435 4.527 -0.315 0.000 0.303 64 F C 1.978 177.737 175.800 -0.070 0.000 1.092 64 F CA -0.215 57.803 58.000 0.030 0.000 1.305 64 F CB 0.077 39.125 39.000 0.079 0.000 1.054 64 F HN 0.107 nan 8.300 nan 0.000 0.565 65 Q N 0.399 120.218 119.800 0.031 0.000 2.112 65 Q HA -0.218 3.934 4.340 -0.314 0.000 0.206 65 Q C 0.712 176.600 176.000 -0.186 0.000 0.987 65 Q CA 2.248 57.972 55.803 -0.133 0.000 0.858 65 Q CB -0.344 28.364 28.738 -0.050 0.000 0.905 65 Q HN 0.264 nan 8.270 nan 0.000 0.420 66 D N -0.046 120.296 120.400 -0.098 0.000 2.354 66 D HA -0.002 4.449 4.640 -0.314 0.000 0.209 66 D C 1.410 177.667 176.300 -0.072 0.000 1.015 66 D CA 0.714 54.660 54.000 -0.090 0.000 0.867 66 D CB 0.363 41.126 40.800 -0.062 0.000 0.933 66 D HN 0.255 nan 8.370 nan 0.000 0.520 67 K N 0.733 121.115 120.400 -0.030 0.000 2.276 67 K HA 0.209 4.341 4.320 -0.314 0.000 0.198 67 K C 0.113 176.704 176.600 -0.016 0.000 1.052 67 K CA 0.241 56.537 56.287 0.014 0.000 0.984 67 K CB 0.599 33.174 32.500 0.125 0.000 0.836 67 K HN -0.070 nan 8.250 nan 0.000 0.490 68 A N -0.047 122.747 122.820 -0.043 0.000 2.350 68 A HA 0.653 4.785 4.320 -0.314 0.000 0.324 68 A C -1.088 176.366 177.584 -0.216 0.000 1.118 68 A CA -0.590 51.393 52.037 -0.091 0.000 0.783 68 A CB 1.528 20.538 19.000 0.017 0.000 1.236 68 A HN 0.136 nan 8.150 nan 0.000 0.457 69 T N 2.951 117.437 114.554 -0.112 0.000 2.963 69 T HA 0.428 4.590 4.350 -0.314 0.000 0.328 69 T C -0.496 174.215 174.700 0.018 0.000 1.048 69 T CA 0.071 62.148 62.100 -0.038 0.000 1.033 69 T CB -0.034 68.787 68.868 -0.080 0.000 1.010 69 T HN 0.472 nan 8.240 nan 0.000 0.469 70 I N 3.786 124.456 120.570 0.167 0.000 2.385 70 I HA 0.533 4.514 4.170 -0.314 0.000 0.294 70 I C 0.924 177.091 176.117 0.083 0.000 0.988 70 I CA -0.426 60.896 61.300 0.036 0.000 1.265 70 I CB 1.481 39.485 38.000 0.006 0.000 1.388 70 I HN 0.606 nan 8.210 nan 0.000 0.480 71 T N 2.221 116.851 114.554 0.127 0.000 2.838 71 T HA 0.923 5.085 4.350 -0.314 0.000 0.292 71 T C -0.794 174.052 174.700 0.243 0.000 1.113 71 T CA -0.972 61.227 62.100 0.165 0.000 1.008 71 T CB 2.155 71.106 68.868 0.138 0.000 1.259 71 T HN 0.754 nan 8.240 nan 0.000 0.520 72 A N 0.252 123.197 122.820 0.208 0.000 2.574 72 A HA 0.700 4.832 4.320 -0.314 0.000 0.297 72 A C -1.751 175.940 177.584 0.178 0.000 1.062 72 A CA -0.677 51.460 52.037 0.166 0.000 0.686 72 A CB 1.818 20.862 19.000 0.073 0.000 1.285 72 A HN 0.873 nan 8.150 nan 0.000 0.403 73 D N 2.127 122.625 120.400 0.165 0.000 2.420 73 D HA 0.272 4.724 4.640 -0.314 0.000 0.255 73 D C 1.219 177.547 176.300 0.048 0.000 1.185 73 D CA 0.449 54.530 54.000 0.134 0.000 0.904 73 D CB 1.308 42.245 40.800 0.228 0.000 1.102 73 D HN 0.591 nan 8.370 nan 0.000 0.534 74 T N -0.144 114.425 114.554 0.026 0.000 2.833 74 T HA -0.149 4.013 4.350 -0.314 0.000 0.269 74 T C 1.926 176.618 174.700 -0.014 0.000 1.054 74 T CA 0.956 63.052 62.100 -0.007 0.000 1.135 74 T CB -0.000 68.867 68.868 -0.001 0.000 0.869 74 T HN 0.154 nan 8.240 nan 0.000 0.466 75 S N 1.933 117.636 115.700 0.005 0.000 2.380 75 S HA -0.132 4.150 4.470 -0.314 0.000 0.229 75 S C 2.075 176.671 174.600 -0.007 0.000 1.043 75 S CA 1.739 59.940 58.200 0.001 0.000 1.038 75 S CB -0.483 62.726 63.200 0.014 0.000 0.872 75 S HN 0.879 nan 8.310 nan 0.000 0.456 76 S N -0.139 115.561 115.700 0.000 0.000 2.593 76 S HA 0.307 4.589 4.470 -0.314 0.000 0.236 76 S C 0.328 174.894 174.600 -0.055 0.000 0.991 76 S CA -0.145 58.049 58.200 -0.011 0.000 0.963 76 S CB -0.079 63.139 63.200 0.029 0.000 0.865 76 S HN 0.393 nan 8.310 nan 0.000 0.488 77 N N 1.443 120.094 118.700 -0.082 0.000 2.725 77 N HA -0.131 4.421 4.740 -0.314 0.000 0.251 77 N C -1.093 174.319 175.510 -0.164 0.000 1.031 77 N CA 1.169 54.127 53.050 -0.154 0.000 0.720 77 N CB -1.576 36.779 38.487 -0.220 0.000 0.930 77 N HN 0.615 nan 8.380 nan 0.000 0.543 78 T N -0.502 113.967 114.554 -0.141 0.000 2.893 78 T HA 0.844 5.006 4.350 -0.314 0.000 0.291 78 T C -0.293 174.189 174.700 -0.364 0.000 1.028 78 T CA -0.046 61.902 62.100 -0.253 0.000 0.995 78 T CB 2.005 70.711 68.868 -0.269 0.000 1.051 78 T HN 0.341 nan 8.240 nan 0.000 0.470 79 A N 2.077 124.648 122.820 -0.416 0.000 2.374 79 A HA 0.899 5.031 4.320 -0.314 0.000 0.317 79 A C -1.790 175.603 177.584 -0.318 0.000 1.094 79 A CA -0.705 51.195 52.037 -0.228 0.000 0.765 79 A CB 0.944 19.979 19.000 0.059 0.000 1.268 79 A HN 0.790 nan 8.150 nan 0.000 0.438 80 Y N -0.109 120.341 120.300 0.252 0.000 2.576 80 Y HA 0.671 5.033 4.550 -0.313 0.000 0.346 80 Y C -0.576 175.059 175.900 -0.442 0.000 1.018 80 Y CA -1.051 57.056 58.100 0.012 0.000 1.050 80 Y CB 2.113 40.536 38.460 -0.061 0.000 1.280 80 Y HN 0.551 nan 8.280 nan 0.000 0.474 81 L N 2.485 123.245 121.223 -0.772 0.000 2.372 81 L HA 0.464 4.616 4.340 -0.314 0.000 0.273 81 L C -1.013 175.526 176.870 -0.553 0.000 0.989 81 L CA -0.579 53.630 54.840 -1.052 0.000 0.841 81 L CB 1.635 42.536 42.059 -1.929 0.000 1.225 81 L HN 0.739 nan 8.230 nan 0.000 0.414 82 Q N 4.351 123.946 119.800 -0.342 0.000 2.372 82 Q HA 0.494 4.646 4.340 -0.314 0.000 0.259 82 Q C -1.585 174.284 176.000 -0.217 0.000 0.993 82 Q CA -0.759 54.900 55.803 -0.239 0.000 0.854 82 Q CB 1.050 29.690 28.738 -0.164 0.000 1.231 82 Q HN 0.564 nan 8.270 nan 0.000 0.462 83 L N 3.024 124.112 121.223 -0.226 0.000 2.295 83 L HA 0.481 4.633 4.340 -0.314 0.000 0.285 83 L C -0.042 176.759 176.870 -0.115 0.000 1.035 83 L CA 0.071 54.810 54.840 -0.168 0.000 0.806 83 L CB 1.522 43.447 42.059 -0.224 0.000 1.214 83 L HN 0.705 nan 8.230 nan 0.000 0.426 84 S N 0.114 115.768 115.700 -0.076 0.000 2.648 84 S HA 0.678 4.960 4.470 -0.314 0.000 0.305 84 S C 0.029 174.606 174.600 -0.039 0.000 1.094 84 S CA -0.413 57.750 58.200 -0.062 0.000 0.983 84 S CB 1.480 64.641 63.200 -0.064 0.000 1.101 84 S HN 0.555 nan 8.310 nan 0.000 0.514 85 S N 0.144 115.823 115.700 -0.035 0.000 3.550 85 S HA -0.137 4.144 4.470 -0.314 0.000 0.372 85 S C 0.227 174.820 174.600 -0.012 0.000 0.966 85 S CA 0.227 58.412 58.200 -0.024 0.000 1.229 85 S CB -2.165 61.021 63.200 -0.023 0.000 0.917 85 S HN 0.695 nan 8.310 nan 0.000 0.496 86 L N 1.045 122.260 121.223 -0.013 0.000 2.559 86 L HA 0.105 4.257 4.340 -0.314 0.000 0.282 86 L C 1.084 177.960 176.870 0.011 0.000 1.232 86 L CA 0.701 55.543 54.840 0.004 0.000 0.885 86 L CB 0.152 42.210 42.059 -0.000 0.000 1.131 86 L HN 0.348 nan 8.230 nan 0.000 0.498 87 T N -0.531 114.041 114.554 0.030 0.000 2.907 87 T HA 0.175 4.336 4.350 -0.314 0.000 0.290 87 T C 0.883 175.609 174.700 0.043 0.000 1.066 87 T CA -0.123 61.993 62.100 0.027 0.000 1.012 87 T CB 1.820 70.704 68.868 0.027 0.000 1.184 87 T HN 0.690 nan 8.240 nan 0.000 0.522 88 S N 0.047 115.766 115.700 0.031 0.000 2.507 88 S HA -0.086 4.196 4.470 -0.314 0.000 0.235 88 S C 1.261 175.900 174.600 0.065 0.000 0.988 88 S CA 0.876 59.100 58.200 0.040 0.000 0.944 88 S CB -0.496 62.714 63.200 0.016 0.000 0.762 88 S HN 0.734 nan 8.310 nan 0.000 0.526 89 E N 1.296 121.537 120.200 0.068 0.000 2.274 89 E HA -0.072 4.090 4.350 -0.314 0.000 0.194 89 E C 0.858 177.543 176.600 0.141 0.000 0.996 89 E CA 0.930 57.382 56.400 0.087 0.000 0.840 89 E CB -0.094 29.648 29.700 0.070 0.000 0.772 89 E HN 0.556 nan 8.360 nan 0.000 0.491 90 D N 0.451 120.946 120.400 0.157 0.000 2.347 90 D HA -0.023 4.429 4.640 -0.314 0.000 0.213 90 D C 0.118 176.594 176.300 0.293 0.000 0.985 90 D CA 0.502 54.650 54.000 0.246 0.000 0.879 90 D CB 0.092 41.001 40.800 0.182 0.000 0.919 90 D HN -0.040 nan 8.370 nan 0.000 0.526 91 T N 1.513 116.186 114.554 0.199 0.000 2.769 91 T HA 0.488 4.650 4.350 -0.314 0.000 0.293 91 T C 0.260 175.053 174.700 0.156 0.000 0.931 91 T CA 0.001 62.217 62.100 0.193 0.000 1.139 91 T CB 0.828 69.783 68.868 0.145 0.000 0.881 91 T HN 0.169 nan 8.240 nan 0.000 0.532 92 A N 3.258 126.169 122.820 0.151 0.000 2.410 92 A HA 0.606 4.738 4.320 -0.314 0.000 0.300 92 A C -1.296 176.242 177.584 -0.077 0.000 1.077 92 A CA -0.801 51.222 52.037 -0.024 0.000 0.610 92 A CB 0.575 19.459 19.000 -0.193 0.000 1.371 92 A HN 0.535 nan 8.150 nan 0.000 0.510 93 V N 0.572 120.368 119.914 -0.197 0.000 2.439 93 V HA 0.498 4.430 4.120 -0.314 0.000 0.282 93 V C -1.242 174.600 176.094 -0.420 0.000 1.039 93 V CA -0.015 62.145 62.300 -0.234 0.000 0.913 93 V CB 0.796 32.442 31.823 -0.295 0.000 0.983 93 V HN 0.635 nan 8.190 nan 0.000 0.460 94 Y N 4.089 124.322 120.300 -0.111 0.000 2.345 94 Y HA 0.568 4.929 4.550 -0.315 0.000 0.331 94 Y C -0.352 175.570 175.900 0.037 0.000 0.959 94 Y CA -0.582 57.566 58.100 0.079 0.000 1.204 94 Y CB 1.091 39.689 38.460 0.230 0.000 1.135 94 Y HN 0.523 nan 8.280 nan 0.000 0.477 95 Y N 2.003 122.483 120.300 0.301 0.000 2.352 95 Y HA 0.536 4.898 4.550 -0.313 0.000 0.326 95 Y C 0.375 176.135 175.900 -0.233 0.000 1.166 95 Y CA -1.311 56.876 58.100 0.145 0.000 1.182 95 Y CB 1.219 39.904 38.460 0.376 0.000 1.216 95 Y HN 0.664 nan 8.280 nan 0.000 0.474 96 c N 0.831 119.218 118.600 -0.355 0.000 2.417 96 c HA 1.013 5.395 4.570 -0.314 0.000 0.324 96 c C -0.295 173.470 174.090 -0.542 0.000 1.240 96 c CA -0.843 54.951 56.329 -0.892 0.000 1.632 96 c CB 0.131 41.831 42.510 -1.349 0.000 2.241 96 c HN 1.014 nan 8.230 nan 0.000 0.499 97 A N 2.097 124.545 122.820 -0.620 0.000 2.475 97 A HA 0.937 5.069 4.320 -0.314 0.000 0.301 97 A C -0.219 177.213 177.584 -0.253 0.000 1.059 97 A CA 0.044 51.699 52.037 -0.637 0.000 0.710 97 A CB 1.364 19.517 19.000 -1.412 0.000 1.288 97 A HN 2.033 nan 8.150 nan 0.000 0.408 98 G N 0.868 109.644 108.800 -0.039 0.000 2.522 98 G HA2 0.656 4.427 3.960 -0.314 0.000 0.318 98 G HA3 0.656 4.427 3.960 -0.314 0.000 0.318 98 G C -0.867 174.210 174.900 0.295 0.000 1.192 98 G CA -0.279 44.914 45.100 0.155 0.000 0.988 98 G HN 1.702 nan 8.290 nan 0.000 0.480 99 Y N 0.292 120.703 120.300 0.185 0.000 2.732 99 Y HA 0.565 4.922 4.550 -0.321 0.000 0.342 99 Y C -0.365 175.602 175.900 0.111 0.000 1.203 99 Y CA -0.864 57.312 58.100 0.127 0.000 1.092 99 Y CB 0.890 39.318 38.460 -0.054 0.000 1.345 99 Y HN 0.541 nan 8.280 nan 0.000 0.458 100 D N -0.365 120.124 120.400 0.148 0.000 2.797 100 D HA 0.163 4.615 4.640 -0.314 0.000 0.151 100 D C 0.288 176.346 176.300 -0.404 0.000 1.472 100 D CA 0.255 54.113 54.000 -0.237 0.000 1.553 100 D CB 0.322 40.729 40.800 -0.654 0.000 1.590 100 D HN 0.438 nan 8.370 nan 0.000 0.217 101 Y N 0.219 120.553 120.300 0.056 0.000 2.432 101 Y HA 0.591 5.161 4.550 0.033 0.000 0.252 101 Y C 1.276 177.200 175.900 0.040 0.000 1.097 101 Y CA -0.132 57.998 58.100 0.049 0.000 1.250 101 Y CB 1.644 40.110 38.460 0.009 0.000 1.245 101 Y HN 0.335 nan 8.280 nan 0.000 0.522 102 G N 0.016 108.904 108.800 0.148 0.000 3.135 102 G HA2 0.073 3.845 3.960 -0.314 0.000 0.159 102 G HA3 0.073 3.845 3.960 -0.314 0.000 0.159 102 G C 0.662 175.594 174.900 0.055 0.000 1.244 102 G CA -0.058 45.102 45.100 0.100 0.000 0.965 102 G HN 0.127 nan 8.290 nan 0.000 0.599 103 N N -0.526 118.201 118.700 0.046 0.000 2.396 103 N HA -0.027 4.525 4.740 -0.314 0.000 0.180 103 N C 0.558 176.044 175.510 -0.039 0.000 1.028 103 N CA 0.039 53.079 53.050 -0.016 0.000 0.893 103 N CB -0.187 38.291 38.487 -0.016 0.000 0.967 103 N HN 0.214 nan 8.380 nan 0.000 0.440 104 F N 2.666 122.588 119.950 -0.047 0.000 2.502 104 F HA 0.135 4.472 4.527 -0.316 0.000 0.361 104 F C -0.239 175.533 175.800 -0.047 0.000 1.157 104 F CA -0.073 57.910 58.000 -0.029 0.000 1.096 104 F CB 0.030 39.033 39.000 0.005 0.000 1.141 104 F HN -0.075 nan 8.300 nan 0.000 0.579 105 D N 6.234 126.276 120.400 -0.597 0.000 2.478 105 D HA 0.174 4.626 4.640 -0.314 0.000 0.240 105 D C -1.736 174.195 176.300 -0.614 0.000 1.364 105 D CA -0.246 53.513 54.000 -0.402 0.000 0.987 105 D CB 0.590 41.187 40.800 -0.339 0.000 1.328 105 D HN 0.359 nan 8.370 nan 0.000 0.584 106 Y N 1.341 121.470 120.300 -0.284 0.000 2.462 106 Y HA 0.576 4.937 4.550 -0.316 0.000 0.346 106 Y C -0.551 175.344 175.900 -0.009 0.000 0.976 106 Y CA -0.800 57.212 58.100 -0.148 0.000 1.044 106 Y CB 1.672 39.934 38.460 -0.330 0.000 1.230 106 Y HN 0.212 nan 8.280 nan 0.000 0.455 107 W N 0.945 122.274 121.300 0.048 0.000 2.736 107 W HA 0.684 5.155 4.660 -0.314 0.000 0.335 107 W C 0.276 176.841 176.519 0.077 0.000 1.059 107 W CA -1.112 56.253 57.345 0.034 0.000 1.226 107 W CB 1.702 31.116 29.460 -0.076 0.000 1.416 107 W HN 0.681 nan 8.180 nan 0.000 0.505 108 G N 1.419 110.394 108.800 0.291 0.000 2.562 108 G HA2 0.236 4.008 3.960 -0.314 0.000 0.275 108 G HA3 0.236 4.008 3.960 -0.314 0.000 0.275 108 G C 0.630 175.729 174.900 0.332 0.000 1.196 108 G CA -0.430 44.805 45.100 0.226 0.000 0.908 108 G HN 0.501 nan 8.290 nan 0.000 0.524 109 Q N -0.171 119.767 119.800 0.231 0.000 2.436 109 Q HA 0.168 4.320 4.340 -0.314 0.000 0.209 109 Q C 0.981 177.108 176.000 0.211 0.000 0.965 109 Q CA 0.818 56.754 55.803 0.222 0.000 0.910 109 Q CB -0.598 28.220 28.738 0.133 0.000 0.980 109 Q HN 1.765 nan 8.270 nan 0.000 0.491 110 G N 0.336 109.220 108.800 0.140 0.000 2.785 110 G HA2 -0.143 3.629 3.960 -0.314 0.000 0.686 110 G HA3 -0.143 3.629 3.960 -0.314 0.000 0.686 110 G C -0.911 173.966 174.900 -0.037 0.000 1.155 110 G CA -0.254 44.745 45.100 -0.168 0.000 0.760 110 G HN 0.144 nan 8.290 nan 0.000 0.624 111 T N 1.820 116.381 114.554 0.013 0.000 2.788 111 T HA 0.595 4.757 4.350 -0.314 0.000 0.296 111 T C 0.783 175.553 174.700 0.117 0.000 1.009 111 T CA 0.462 62.626 62.100 0.106 0.000 0.949 111 T CB 1.104 70.094 68.868 0.204 0.000 0.946 111 T HN 1.424 nan 8.240 nan 0.000 0.453 112 T N 3.628 118.228 114.554 0.077 0.000 2.727 112 T HA 0.449 4.611 4.350 -0.314 0.000 0.295 112 T C -0.136 174.649 174.700 0.141 0.000 0.915 112 T CA -0.722 61.434 62.100 0.093 0.000 1.066 112 T CB -0.021 68.877 68.868 0.051 0.000 0.891 112 T HN 0.298 nan 8.240 nan 0.000 0.516 113 L N 5.383 126.739 121.223 0.223 0.000 2.264 113 L HA 0.524 4.676 4.340 -0.314 0.000 0.289 113 L C -0.017 176.966 176.870 0.189 0.000 1.044 113 L CA 0.136 55.094 54.840 0.197 0.000 0.807 113 L CB 1.363 43.554 42.059 0.220 0.000 1.192 113 L HN 0.805 nan 8.230 nan 0.000 0.425 114 T N 4.552 119.203 114.554 0.161 0.000 2.771 114 T HA 0.494 4.656 4.350 -0.314 0.000 0.281 114 T C -0.471 174.338 174.700 0.181 0.000 0.982 114 T CA -0.413 61.800 62.100 0.188 0.000 0.978 114 T CB 1.346 70.342 68.868 0.214 0.000 0.930 114 T HN 0.284 nan 8.240 nan 0.000 0.447 115 V N 3.449 123.455 119.914 0.154 0.000 2.311 115 V HA 0.694 4.626 4.120 -0.314 0.000 0.275 115 V C 0.048 176.184 176.094 0.070 0.000 1.022 115 V CA -0.337 62.025 62.300 0.103 0.000 0.830 115 V CB 1.001 32.870 31.823 0.076 0.000 1.012 115 V HN 0.936 nan 8.190 nan 0.000 0.452 116 S N 2.755 118.479 115.700 0.040 0.000 2.543 116 S HA 0.335 4.617 4.470 -0.314 0.000 0.273 116 S C 0.820 175.303 174.600 -0.196 0.000 1.152 116 S CA -0.252 57.877 58.200 -0.118 0.000 0.910 116 S CB 2.209 65.252 63.200 -0.261 0.000 1.105 116 S HN 0.595 nan 8.310 nan 0.000 0.465 117 S N 2.369 117.943 115.700 -0.210 0.000 2.447 117 S HA 0.150 4.431 4.470 -0.314 0.000 0.233 117 S C 1.205 175.650 174.600 -0.258 0.000 1.006 117 S CA 0.681 58.774 58.200 -0.178 0.000 0.957 117 S CB -0.466 62.652 63.200 -0.136 0.000 0.773 117 S HN 1.051 nan 8.310 nan 0.000 0.507 118 A N 1.796 124.334 122.820 -0.471 0.000 2.536 118 A HA 0.160 4.292 4.320 -0.314 0.000 0.234 118 A C 0.433 177.748 177.584 -0.447 0.000 1.076 118 A CA 0.230 51.905 52.037 -0.603 0.000 0.769 118 A CB 0.133 18.441 19.000 -1.153 0.000 1.020 118 A HN 0.388 nan 8.150 nan 0.000 0.508 119 E N -0.174 119.901 120.200 -0.209 0.000 2.277 119 E HA 0.320 4.482 4.350 -0.314 0.000 0.266 119 E C -0.329 176.369 176.600 0.163 0.000 0.901 119 E CA -0.455 55.951 56.400 0.009 0.000 0.782 119 E CB 1.644 31.352 29.700 0.013 0.000 1.228 119 E HN 0.709 nan 8.360 nan 0.000 0.424 120 T N 2.382 117.095 114.554 0.265 0.000 2.571 120 T HA -0.017 4.145 4.350 -0.314 0.000 0.239 120 T C -0.492 174.370 174.700 0.271 0.000 1.092 120 T CA 0.515 62.808 62.100 0.322 0.000 1.546 120 T CB -0.912 68.082 68.868 0.211 0.000 1.090 120 T HN 0.315 nan 8.240 nan 0.000 0.510 121 T N 9.145 123.900 114.554 0.335 0.000 2.867 121 T HA 0.563 4.725 4.350 -0.314 0.000 0.282 121 T C -2.450 172.436 174.700 0.311 0.000 1.000 121 T CA -1.213 61.039 62.100 0.253 0.000 1.042 121 T CB 1.801 70.782 68.868 0.188 0.000 0.973 121 T HN 0.462 nan 8.240 nan 0.000 0.465 122 P HA 0.390 nan 4.420 nan 0.000 0.282 122 P C -2.848 174.515 177.300 0.105 0.000 1.259 122 P CA -2.166 61.060 63.100 0.210 0.000 0.826 122 P CB 0.442 32.225 31.700 0.139 0.000 1.064 123 P HA 0.172 nan 4.420 nan 0.000 0.281 123 P C -0.626 176.621 177.300 -0.088 0.000 1.249 123 P CA -0.348 62.741 63.100 -0.019 0.000 0.810 123 P CB 0.684 32.260 31.700 -0.207 0.000 1.008 124 S N 1.001 116.617 115.700 -0.141 0.000 2.423 124 S HA 0.281 4.563 4.470 -0.314 0.000 0.317 124 S C 0.105 174.303 174.600 -0.671 0.000 1.065 124 S CA -0.576 57.389 58.200 -0.393 0.000 1.111 124 S CB 0.142 63.138 63.200 -0.340 0.000 0.968 124 S HN 0.183 nan 8.310 nan 0.000 0.474 125 V N 5.246 124.835 119.914 -0.540 0.000 2.334 125 V HA 0.346 4.278 4.120 -0.314 0.000 0.267 125 V C -0.982 174.879 176.094 -0.389 0.000 1.040 125 V CA -0.648 61.414 62.300 -0.397 0.000 0.866 125 V CB -0.704 30.987 31.823 -0.220 0.000 1.019 125 V HN 0.683 nan 8.190 nan 0.000 0.468 126 Y N 6.389 126.706 120.300 0.028 0.000 2.387 126 Y HA 0.577 4.939 4.550 -0.314 0.000 0.336 126 Y C -2.098 173.834 175.900 0.052 0.000 1.067 126 Y CA -3.429 54.694 58.100 0.039 0.000 1.114 126 Y CB 1.558 40.045 38.460 0.045 0.000 1.208 126 Y HN 0.394 nan 8.280 nan 0.000 0.458 127 P HA 0.168 nan 4.420 nan 0.000 0.285 127 P C -1.083 176.325 177.300 0.179 0.000 1.259 127 P CA -0.317 62.891 63.100 0.180 0.000 0.794 127 P CB 1.561 33.362 31.700 0.169 0.000 0.940 128 L N 3.134 124.460 121.223 0.172 0.000 2.277 128 L HA 0.523 4.675 4.340 -0.314 0.000 0.284 128 L C 0.570 177.477 176.870 0.062 0.000 1.028 128 L CA -0.707 54.204 54.840 0.117 0.000 0.835 128 L CB 0.170 42.296 42.059 0.112 0.000 1.215 128 L HN 0.437 nan 8.230 nan 0.000 0.425 129 A N 5.521 128.387 122.820 0.077 0.000 2.317 129 A HA 0.861 4.993 4.320 -0.314 0.000 0.327 129 A C -2.213 175.408 177.584 0.062 0.000 1.178 129 A CA -1.272 50.812 52.037 0.079 0.000 0.817 129 A CB 0.134 19.261 19.000 0.210 0.000 1.189 129 A HN 0.574 nan 8.150 nan 0.000 0.489 130 P HA 0.250 nan 4.420 nan 0.000 0.266 130 P C 0.312 177.655 177.300 0.071 0.000 1.193 130 P CA 0.309 63.434 63.100 0.043 0.000 0.770 130 P CB 0.586 32.313 31.700 0.045 0.000 0.836 131 G N 0.692 109.518 108.800 0.044 0.000 2.404 131 G HA2 0.270 4.042 3.960 -0.314 0.000 0.316 131 G HA3 0.270 4.042 3.960 -0.314 0.000 0.316 131 G C 1.089 176.015 174.900 0.044 0.000 1.074 131 G CA -0.306 44.818 45.100 0.041 0.000 0.989 131 G HN 0.545 nan 8.290 nan 0.000 0.430 132 T N 1.012 115.600 114.554 0.057 0.000 2.814 132 T HA -0.365 3.797 4.350 -0.314 0.000 0.264 132 T C 2.373 177.101 174.700 0.046 0.000 1.050 132 T CA 1.649 63.786 62.100 0.062 0.000 1.147 132 T CB -0.178 68.724 68.868 0.056 0.000 0.833 132 T HN 0.713 nan 8.240 nan 0.000 0.498 133 A N 0.724 123.564 122.820 0.032 0.000 2.248 133 A HA 0.544 4.676 4.320 -0.314 0.000 0.210 133 A C 2.375 179.973 177.584 0.024 0.000 1.174 133 A CA 1.136 53.188 52.037 0.025 0.000 0.750 133 A CB -0.713 18.297 19.000 0.018 0.000 0.780 133 A HN 0.755 nan 8.150 nan 0.000 0.478 134 A N -1.307 121.530 122.820 0.027 0.000 2.259 134 A HA 0.392 4.524 4.320 -0.314 0.000 0.213 134 A C 1.709 179.312 177.584 0.032 0.000 1.209 134 A CA 0.599 52.648 52.037 0.020 0.000 0.910 134 A CB -0.230 18.774 19.000 0.006 0.000 0.946 134 A HN 0.674 nan 8.150 nan 0.000 0.497 135 L N -0.314 120.946 121.223 0.062 0.000 2.179 135 L HA 0.233 4.385 4.340 -0.314 0.000 0.208 135 L C 1.762 178.680 176.870 0.080 0.000 1.096 135 L CA 2.023 56.925 54.840 0.104 0.000 0.779 135 L CB -0.256 41.910 42.059 0.177 0.000 0.922 135 L HN 0.155 nan 8.230 nan 0.000 0.443 136 K N 0.050 120.486 120.400 0.059 0.000 2.585 136 K HA 0.040 4.172 4.320 -0.314 0.000 0.194 136 K C 0.295 176.914 176.600 0.033 0.000 1.037 136 K CA 0.225 56.537 56.287 0.042 0.000 0.964 136 K CB -0.062 32.459 32.500 0.034 0.000 0.787 136 K HN 0.422 nan 8.250 nan 0.000 0.488 137 S N -1.383 114.336 115.700 0.032 0.000 2.745 137 S HA 0.108 4.389 4.470 -0.314 0.000 0.292 137 S C 0.951 175.565 174.600 0.023 0.000 1.133 137 S CA -0.423 57.790 58.200 0.022 0.000 0.998 137 S CB 1.669 64.877 63.200 0.015 0.000 1.087 137 S HN 0.362 nan 8.310 nan 0.000 0.551 138 S N 0.665 116.374 115.700 0.016 0.000 2.387 138 S HA -0.044 4.238 4.470 -0.314 0.000 0.230 138 S C 0.550 175.158 174.600 0.014 0.000 1.035 138 S CA 1.214 59.422 58.200 0.014 0.000 1.014 138 S CB -0.367 62.837 63.200 0.008 0.000 0.836 138 S HN 0.574 nan 8.310 nan 0.000 0.466 139 M N 0.384 119.988 119.600 0.007 0.000 2.619 139 M HA 0.646 4.938 4.480 -0.314 0.000 0.297 139 M C -1.360 174.935 176.300 -0.008 0.000 1.229 139 M CA -0.633 54.664 55.300 -0.004 0.000 0.860 139 M CB 2.705 35.292 32.600 -0.022 0.000 1.741 139 M HN 0.051 nan 8.290 nan 0.000 0.462 140 V N 0.907 120.803 119.914 -0.029 0.000 2.876 140 V HA 0.674 4.606 4.120 -0.314 0.000 0.312 140 V C -0.907 175.100 176.094 -0.145 0.000 1.085 140 V CA -0.110 62.157 62.300 -0.055 0.000 0.945 140 V CB 2.537 34.357 31.823 -0.006 0.000 1.017 140 V HN 0.936 nan 8.190 nan 0.000 0.428 141 T N 7.489 121.952 114.554 -0.152 0.000 2.824 141 T HA 0.744 4.906 4.350 -0.314 0.000 0.280 141 T C -0.532 174.005 174.700 -0.272 0.000 0.995 141 T CA -0.210 61.770 62.100 -0.200 0.000 1.009 141 T CB 1.139 69.941 68.868 -0.110 0.000 0.955 141 T HN 0.575 nan 8.240 nan 0.000 0.452 142 L N 1.056 122.057 121.223 -0.370 0.000 2.277 142 L HA 0.975 5.127 4.340 -0.314 0.000 0.254 142 L C 0.534 177.260 176.870 -0.239 0.000 1.044 142 L CA -0.994 53.627 54.840 -0.364 0.000 0.842 142 L CB 2.219 43.920 42.059 -0.597 0.000 1.422 142 L HN 0.843 nan 8.230 nan 0.000 0.422 143 G N -1.158 107.654 108.800 0.020 0.000 2.634 143 G HA2 0.602 4.374 3.960 -0.314 0.000 0.309 143 G HA3 0.602 4.374 3.960 -0.314 0.000 0.309 143 G C -2.191 173.000 174.900 0.485 0.000 1.299 143 G CA -0.377 44.895 45.100 0.287 0.000 0.798 143 G HN 0.592 nan 8.290 nan 0.000 0.490 144 c N -0.052 118.790 118.600 0.404 0.000 2.716 144 c HA 0.535 4.917 4.570 -0.314 0.000 0.366 144 c C -0.285 173.907 174.090 0.170 0.000 1.073 144 c CA -0.568 55.892 56.329 0.218 0.000 1.260 144 c CB 0.581 43.108 42.510 0.028 0.000 1.755 144 c HN 0.737 nan 8.230 nan 0.000 0.475 145 L N 4.252 125.568 121.223 0.156 0.000 2.261 145 L HA 0.506 4.658 4.340 -0.314 0.000 0.289 145 L C -0.520 176.395 176.870 0.075 0.000 1.059 145 L CA -0.013 54.920 54.840 0.155 0.000 0.816 145 L CB 0.809 43.008 42.059 0.234 0.000 1.191 145 L HN 0.551 nan 8.230 nan 0.000 0.431 146 V N 6.060 126.021 119.914 0.078 0.000 2.247 146 V HA 0.209 4.141 4.120 -0.314 0.000 0.262 146 V C 0.335 176.529 176.094 0.167 0.000 1.096 146 V CA -0.446 61.873 62.300 0.031 0.000 0.895 146 V CB 0.694 32.508 31.823 -0.015 0.000 1.141 146 V HN 0.662 nan 8.190 nan 0.000 0.478 147 K N 2.862 123.323 120.400 0.102 0.000 2.095 147 K HA 0.623 4.755 4.320 -0.314 0.000 0.252 147 K C 0.941 177.643 176.600 0.170 0.000 0.977 147 K CA 0.192 56.575 56.287 0.160 0.000 0.900 147 K CB 1.356 33.968 32.500 0.186 0.000 1.060 147 K HN 0.724 nan 8.250 nan 0.000 0.449 148 G N 2.630 111.503 108.800 0.122 0.000 2.393 148 G HA2 -0.275 3.497 3.960 -0.314 0.000 0.299 148 G HA3 -0.275 3.497 3.960 -0.314 0.000 0.299 148 G C -0.666 174.309 174.900 0.126 0.000 0.990 148 G CA 1.260 46.407 45.100 0.078 0.000 1.118 148 G HN 0.644 nan 8.290 nan 0.000 0.513 149 Y N -2.270 118.059 120.300 0.049 0.000 2.650 149 Y HA 0.899 5.261 4.550 -0.314 0.000 0.331 149 Y C -0.436 175.607 175.900 0.238 0.000 1.082 149 Y CA -3.160 54.953 58.100 0.022 0.000 1.171 149 Y CB 1.435 39.731 38.460 -0.273 0.000 1.326 149 Y HN 0.528 nan 8.280 nan 0.000 0.513 150 F N 0.937 121.034 119.950 0.244 0.000 2.680 150 F HA 0.595 4.933 4.527 -0.314 0.000 0.315 150 F C -3.359 172.705 175.800 0.440 0.000 1.099 150 F CA -1.752 56.425 58.000 0.295 0.000 1.033 150 F CB 1.919 40.970 39.000 0.084 0.000 1.285 150 F HN 0.400 nan 8.300 nan 0.000 0.457 151 P HA 0.352 nan 4.420 nan 0.000 0.292 151 P C -1.112 176.268 177.300 0.135 0.000 1.304 151 P CA -0.532 62.317 63.100 -0.418 0.000 0.848 151 P CB 1.104 32.386 31.700 -0.697 0.000 1.260 152 E N 0.634 120.770 120.200 -0.107 0.000 2.422 152 E HA 0.130 4.292 4.350 -0.314 0.000 0.260 152 E C -1.756 174.845 176.600 0.001 0.000 1.108 152 E CA -0.514 55.829 56.400 -0.096 0.000 0.943 152 E CB -0.283 29.177 29.700 -0.401 0.000 0.961 152 E HN 0.445 nan 8.360 nan 0.000 0.443 153 P HA 0.416 nan 4.420 nan 0.000 0.319 153 P C -1.059 176.259 177.300 0.030 0.000 1.291 153 P CA -0.550 62.554 63.100 0.007 0.000 0.817 153 P CB 1.274 32.954 31.700 -0.034 0.000 1.349 154 V N -4.163 115.701 119.914 -0.083 0.000 3.078 154 V HA 0.861 4.793 4.120 -0.314 0.000 0.311 154 V C -0.500 175.533 176.094 -0.102 0.000 1.138 154 V CA -0.685 61.525 62.300 -0.151 0.000 1.007 154 V CB 1.172 32.760 31.823 -0.392 0.000 1.045 154 V HN 0.889 nan 8.190 nan 0.000 0.432 155 T N -0.236 114.258 114.554 -0.099 0.000 2.887 155 T HA 0.865 5.027 4.350 -0.314 0.000 0.288 155 T C -0.891 173.749 174.700 -0.100 0.000 1.021 155 T CA -0.695 61.358 62.100 -0.078 0.000 1.000 155 T CB 1.695 70.525 68.868 -0.062 0.000 1.034 155 T HN 1.106 nan 8.240 nan 0.000 0.467 156 V N 2.448 122.310 119.914 -0.086 0.000 2.789 156 V HA 0.785 4.716 4.120 -0.314 0.000 0.311 156 V C -0.209 175.814 176.094 -0.118 0.000 1.073 156 V CA -0.646 61.574 62.300 -0.133 0.000 0.921 156 V CB 2.366 34.124 31.823 -0.108 0.000 1.009 156 V HN 1.270 nan 8.190 nan 0.000 0.426 157 T N 1.425 115.846 114.554 -0.221 0.000 2.864 157 T HA 0.626 4.788 4.350 -0.314 0.000 0.299 157 T C -1.604 172.904 174.700 -0.321 0.000 1.166 157 T CA -0.628 61.391 62.100 -0.136 0.000 1.007 157 T CB 1.861 70.686 68.868 -0.070 0.000 1.219 157 T HN 0.546 nan 8.240 nan 0.000 0.506 158 W N 0.958 122.245 121.300 -0.022 0.000 2.702 158 W HA 0.499 4.971 4.660 -0.314 0.000 0.331 158 W C 0.066 176.580 176.519 -0.009 0.000 1.049 158 W CA -0.465 56.870 57.345 -0.017 0.000 1.230 158 W CB 0.836 30.279 29.460 -0.029 0.000 1.408 158 W HN 0.653 nan 8.180 nan 0.000 0.492 159 N N 1.775 120.611 118.700 0.228 0.000 2.702 159 N HA -0.263 4.289 4.740 -0.314 0.000 0.255 159 N C 0.664 176.223 175.510 0.082 0.000 0.983 159 N CA 1.686 54.822 53.050 0.142 0.000 0.768 159 N CB -1.328 37.250 38.487 0.153 0.000 0.918 159 N HN 0.561 nan 8.380 nan 0.000 0.540 160 S N -3.285 112.440 115.700 0.041 0.000 3.017 160 S HA -0.259 4.023 4.470 -0.314 0.000 0.283 160 S C 1.265 175.876 174.600 0.019 0.000 1.304 160 S CA 2.444 60.651 58.200 0.011 0.000 1.224 160 S CB -1.123 62.083 63.200 0.010 0.000 1.480 160 S HN 1.470 nan 8.310 nan 0.000 0.698 161 G N -1.491 107.336 108.800 0.044 0.000 2.559 161 G HA2 -0.073 3.699 3.960 -0.314 0.000 0.202 161 G HA3 -0.073 3.699 3.960 -0.314 0.000 0.202 161 G C 0.467 175.392 174.900 0.042 0.000 0.992 161 G CA 0.608 45.731 45.100 0.038 0.000 0.764 161 G HN 0.535 nan 8.290 nan 0.000 0.525 162 S N -0.418 115.314 115.700 0.053 0.000 2.562 162 S HA 0.303 4.584 4.470 -0.314 0.000 0.221 162 S C 0.405 175.037 174.600 0.053 0.000 0.975 162 S CA 0.483 58.711 58.200 0.047 0.000 0.918 162 S CB 0.025 63.255 63.200 0.049 0.000 0.772 162 S HN 0.223 nan 8.310 nan 0.000 0.531 163 L N 0.981 122.252 121.223 0.080 0.000 2.457 163 L HA 0.423 4.575 4.340 -0.314 0.000 0.252 163 L C 0.854 177.766 176.870 0.071 0.000 1.132 163 L CA 0.099 54.982 54.840 0.073 0.000 0.938 163 L CB 0.969 43.106 42.059 0.131 0.000 1.246 163 L HN -0.041 nan 8.230 nan 0.000 0.476 164 S N -0.526 115.188 115.700 0.023 0.000 2.470 164 S HA 0.174 4.455 4.470 -0.314 0.000 0.222 164 S C 0.861 175.441 174.600 -0.033 0.000 1.024 164 S CA 0.568 58.775 58.200 0.011 0.000 0.931 164 S CB 0.305 63.507 63.200 0.003 0.000 0.791 164 S HN 0.645 nan 8.310 nan 0.000 0.513 165 S N -1.521 114.140 115.700 -0.065 0.000 2.677 165 S HA 0.686 4.968 4.470 -0.314 0.000 0.304 165 S C 0.694 175.195 174.600 -0.165 0.000 1.108 165 S CA 0.059 58.189 58.200 -0.116 0.000 0.944 165 S CB 1.192 64.335 63.200 -0.094 0.000 1.127 165 S HN 0.953 nan 8.310 nan 0.000 0.511 166 G N -0.836 107.826 108.800 -0.230 0.000 2.136 166 G HA2 -0.154 3.618 3.960 -0.314 0.000 0.242 166 G HA3 -0.154 3.618 3.960 -0.314 0.000 0.242 166 G C -0.143 174.551 174.900 -0.343 0.000 0.989 166 G CA 0.098 45.045 45.100 -0.254 0.000 0.682 166 G HN 1.511 nan 8.290 nan 0.000 0.522 167 V N 1.007 120.688 119.914 -0.387 0.000 2.628 167 V HA 0.848 4.780 4.120 -0.314 0.000 0.306 167 V C -0.788 175.033 176.094 -0.454 0.000 1.045 167 V CA -0.989 61.109 62.300 -0.337 0.000 0.905 167 V CB 1.851 33.586 31.823 -0.146 0.000 0.997 167 V HN 0.332 nan 8.190 nan 0.000 0.436 168 H N 3.409 122.396 119.070 -0.138 0.000 3.172 168 H HA 0.342 4.710 4.556 -0.314 0.000 0.322 168 H C -0.787 174.315 175.328 -0.376 0.000 1.003 168 H CA -0.417 55.450 56.048 -0.302 0.000 1.466 168 H CB 1.784 31.305 29.762 -0.402 0.000 1.673 168 H HN 0.597 nan 8.280 nan 0.000 0.512 169 T N 5.016 119.465 114.554 -0.175 0.000 2.762 169 T HA 0.250 4.412 4.350 -0.314 0.000 0.303 169 T C 0.441 175.015 174.700 -0.210 0.000 0.977 169 T CA -0.454 61.593 62.100 -0.088 0.000 0.961 169 T CB -0.272 68.611 68.868 0.025 0.000 0.944 169 T HN 0.159 nan 8.240 nan 0.000 0.481 170 F N 4.306 124.317 119.950 0.101 0.000 2.484 170 F HA 0.296 4.635 4.527 -0.314 0.000 0.360 170 F C -1.572 174.266 175.800 0.064 0.000 1.101 170 F CA -2.258 55.785 58.000 0.072 0.000 1.251 170 F CB -0.195 38.844 39.000 0.065 0.000 1.132 170 F HN 0.339 nan 8.300 nan 0.000 0.570 171 P HA 0.080 nan 4.420 nan 0.000 0.266 171 P C -0.841 176.546 177.300 0.145 0.000 1.193 171 P CA -0.076 63.097 63.100 0.122 0.000 0.770 171 P CB 0.512 32.274 31.700 0.104 0.000 0.836 172 A N 2.377 125.252 122.820 0.092 0.000 2.322 172 A HA 0.511 4.643 4.320 -0.314 0.000 0.269 172 A C -0.594 177.086 177.584 0.159 0.000 1.094 172 A CA -0.230 51.874 52.037 0.111 0.000 0.807 172 A CB 0.367 19.362 19.000 -0.008 0.000 1.047 172 A HN 0.355 nan 8.150 nan 0.000 0.487 173 V N 3.017 123.064 119.914 0.222 0.000 2.482 173 V HA 0.254 4.185 4.120 -0.314 0.000 0.295 173 V C -0.222 175.995 176.094 0.204 0.000 1.026 173 V CA -0.351 62.076 62.300 0.213 0.000 0.856 173 V CB 1.439 33.334 31.823 0.119 0.000 1.001 173 V HN 0.826 nan 8.190 nan 0.000 0.424 174 L N 5.328 126.655 121.223 0.173 0.000 2.407 174 L HA 0.392 4.544 4.340 -0.314 0.000 0.282 174 L C -0.119 176.690 176.870 -0.101 0.000 1.110 174 L CA 0.335 55.060 54.840 -0.192 0.000 0.863 174 L CB 0.397 42.253 42.059 -0.338 0.000 1.207 174 L HN 0.731 nan 8.230 nan 0.000 0.454 175 Q N 2.800 122.536 119.800 -0.107 0.000 2.356 175 Q HA 0.272 4.424 4.340 -0.314 0.000 0.270 175 Q C 0.128 176.074 176.000 -0.090 0.000 1.058 175 Q CA -0.743 55.019 55.803 -0.067 0.000 0.802 175 Q CB 2.155 30.875 28.738 -0.030 0.000 1.303 175 Q HN 0.701 nan 8.270 nan 0.000 0.444 176 S N 2.766 118.420 115.700 -0.077 0.000 3.559 176 S HA -0.216 4.066 4.470 -0.314 0.000 0.369 176 S C -0.000 174.524 174.600 -0.126 0.000 0.987 176 S CA 1.133 59.284 58.200 -0.083 0.000 1.187 176 S CB -1.157 62.007 63.200 -0.061 0.000 0.914 176 S HN 1.008 nan 8.310 nan 0.000 0.480 177 D N -2.339 117.962 120.400 -0.165 0.000 2.653 177 D HA -0.201 4.251 4.640 -0.314 0.000 0.184 177 D C 0.087 176.204 176.300 -0.304 0.000 0.993 177 D CA 1.782 55.629 54.000 -0.255 0.000 1.027 177 D CB -0.779 39.858 40.800 -0.272 0.000 1.089 177 D HN 0.544 nan 8.370 nan 0.000 0.447 178 L N 0.135 121.216 121.223 -0.237 0.000 2.333 178 L HA 0.523 4.675 4.340 -0.314 0.000 0.269 178 L C 0.106 176.779 176.870 -0.329 0.000 1.010 178 L CA -0.976 53.729 54.840 -0.224 0.000 0.818 178 L CB 1.091 43.080 42.059 -0.117 0.000 1.306 178 L HN -0.202 nan 8.230 nan 0.000 0.430 179 Y N -0.248 119.864 120.300 -0.313 0.000 2.392 179 Y HA 0.608 4.970 4.550 -0.314 0.000 0.323 179 Y C 0.320 175.933 175.900 -0.479 0.000 1.291 179 Y CA -0.469 57.339 58.100 -0.486 0.000 1.345 179 Y CB 1.777 39.707 38.460 -0.883 0.000 1.320 179 Y HN 0.414 nan 8.280 nan 0.000 0.518 180 T N 2.376 116.926 114.554 -0.008 0.000 3.159 180 T HA 0.560 4.722 4.350 -0.314 0.000 0.343 180 T C -1.707 173.122 174.700 0.215 0.000 1.364 180 T CA -0.772 61.411 62.100 0.139 0.000 1.102 180 T CB 1.258 70.183 68.868 0.095 0.000 1.263 180 T HN 0.525 nan 8.240 nan 0.000 0.477 181 L N -0.164 121.221 121.223 0.271 0.000 2.397 181 L HA 1.065 5.217 4.340 -0.314 0.000 0.251 181 L C -0.555 176.445 176.870 0.215 0.000 1.064 181 L CA -0.798 54.184 54.840 0.237 0.000 0.859 181 L CB 1.379 43.582 42.059 0.240 0.000 1.468 181 L HN 0.733 nan 8.230 nan 0.000 0.411 182 T N -2.078 112.643 114.554 0.278 0.000 2.883 182 T HA 0.794 4.956 4.350 -0.314 0.000 0.301 182 T C -0.713 174.265 174.700 0.463 0.000 1.158 182 T CA -0.678 61.609 62.100 0.312 0.000 1.007 182 T CB 1.436 70.436 68.868 0.219 0.000 1.186 182 T HN 0.842 nan 8.240 nan 0.000 0.499 183 S N 0.302 116.263 115.700 0.435 0.000 2.575 183 S HA 0.734 5.016 4.470 -0.314 0.000 0.278 183 S C -0.940 173.941 174.600 0.469 0.000 1.139 183 S CA -0.579 57.897 58.200 0.461 0.000 0.954 183 S CB 1.635 65.126 63.200 0.485 0.000 1.054 183 S HN 0.942 nan 8.310 nan 0.000 0.483 184 S N 2.628 118.517 115.700 0.314 0.000 2.621 184 S HA 0.893 5.175 4.470 -0.314 0.000 0.302 184 S C -1.274 173.165 174.600 -0.269 0.000 1.093 184 S CA -0.490 57.770 58.200 0.099 0.000 1.017 184 S CB 1.545 64.898 63.200 0.255 0.000 1.077 184 S HN 0.765 nan 8.310 nan 0.000 0.517 185 V N 2.873 122.483 119.914 -0.506 0.000 2.777 185 V HA 0.573 4.505 4.120 -0.314 0.000 0.306 185 V C -1.104 174.718 176.094 -0.454 0.000 1.112 185 V CA -0.308 61.577 62.300 -0.693 0.000 0.917 185 V CB 2.359 33.341 31.823 -1.402 0.000 1.018 185 V HN 1.022 nan 8.190 nan 0.000 0.426 186 T N 5.866 120.229 114.554 -0.319 0.000 2.791 186 T HA 0.681 4.843 4.350 -0.314 0.000 0.288 186 T C -0.508 174.085 174.700 -0.179 0.000 0.999 186 T CA -0.356 61.617 62.100 -0.211 0.000 0.952 186 T CB 1.251 70.042 68.868 -0.130 0.000 0.938 186 T HN 0.973 nan 8.240 nan 0.000 0.444 187 V N 1.756 121.579 119.914 -0.151 0.000 3.040 187 V HA 0.828 4.759 4.120 -0.314 0.000 0.312 187 V C -3.153 172.922 176.094 -0.031 0.000 1.115 187 V CA -3.415 58.834 62.300 -0.084 0.000 0.998 187 V CB 1.906 33.688 31.823 -0.069 0.000 1.042 187 V HN 0.428 nan 8.190 nan 0.000 0.433 188 P HA 0.212 nan 4.420 nan 0.000 0.272 188 P C 0.942 178.280 177.300 0.064 0.000 1.223 188 P CA 0.311 63.425 63.100 0.024 0.000 0.784 188 P CB 0.949 32.662 31.700 0.022 0.000 0.923 189 S N 0.324 116.064 115.700 0.066 0.000 2.500 189 S HA -0.137 4.145 4.470 -0.314 0.000 0.239 189 S C 1.500 176.156 174.600 0.094 0.000 0.989 189 S CA 1.489 59.750 58.200 0.101 0.000 0.951 189 S CB -1.268 61.978 63.200 0.077 0.000 0.759 189 S HN 0.477 nan 8.310 nan 0.000 0.523 190 S N 0.361 116.101 115.700 0.067 0.000 2.489 190 S HA 0.025 4.306 4.470 -0.314 0.000 0.228 190 S C 1.347 175.985 174.600 0.063 0.000 0.995 190 S CA 0.726 58.956 58.200 0.050 0.000 0.934 190 S CB -0.713 62.507 63.200 0.033 0.000 0.771 190 S HN 0.544 nan 8.310 nan 0.000 0.522 191 T N 0.562 115.174 114.554 0.098 0.000 3.105 191 T HA 0.313 4.475 4.350 -0.314 0.000 0.253 191 T C -0.688 174.154 174.700 0.236 0.000 1.047 191 T CA -0.290 61.885 62.100 0.123 0.000 0.944 191 T CB -0.369 68.561 68.868 0.102 0.000 1.016 191 T HN 0.654 nan 8.240 nan 0.000 0.544 192 W N 1.757 123.059 121.300 0.004 0.000 3.736 192 W HA 0.300 4.772 4.660 -0.313 0.000 0.276 192 W C -2.690 173.835 176.519 0.010 0.000 1.268 192 W CA -1.358 55.993 57.345 0.010 0.000 1.216 192 W CB 1.159 30.624 29.460 0.008 0.000 1.284 192 W HN -0.294 nan 8.180 nan 0.000 0.562 193 P HA 0.058 nan 4.420 nan 0.000 0.255 193 P C 0.581 177.560 177.300 -0.535 0.000 1.427 193 P CA 0.631 62.950 63.100 -1.303 0.000 0.863 193 P CB 0.535 31.366 31.700 -1.448 0.000 1.444 194 S N -0.221 115.329 115.700 -0.250 0.000 2.345 194 S HA -0.085 4.197 4.470 -0.314 0.000 0.220 194 S C 1.235 175.785 174.600 -0.083 0.000 1.031 194 S CA 0.925 59.050 58.200 -0.126 0.000 0.996 194 S CB -0.309 62.858 63.200 -0.055 0.000 0.882 194 S HN 0.348 nan 8.310 nan 0.000 0.445 195 Q N 0.544 120.329 119.800 -0.025 0.000 2.180 195 Q HA 0.484 4.636 4.340 -0.314 0.000 0.241 195 Q C -0.286 175.758 176.000 0.073 0.000 0.970 195 Q CA -0.164 55.657 55.803 0.030 0.000 0.919 195 Q CB 0.448 29.227 28.738 0.068 0.000 1.222 195 Q HN 0.070 nan 8.270 nan 0.000 0.482 196 T N 0.061 114.685 114.554 0.117 0.000 2.927 196 T HA 0.554 4.715 4.350 -0.314 0.000 0.281 196 T C -0.822 174.062 174.700 0.307 0.000 0.998 196 T CA -0.469 61.751 62.100 0.201 0.000 1.019 196 T CB 0.796 69.745 68.868 0.134 0.000 1.061 196 T HN 0.304 nan 8.240 nan 0.000 0.518 197 V N 2.020 122.174 119.914 0.400 0.000 2.612 197 V HA 0.605 4.537 4.120 -0.314 0.000 0.301 197 V C -0.285 176.018 176.094 0.350 0.000 1.059 197 V CA -0.754 61.756 62.300 0.351 0.000 0.886 197 V CB 1.953 33.921 31.823 0.243 0.000 1.007 197 V HN 0.953 nan 8.190 nan 0.000 0.426 198 T N 3.943 118.681 114.554 0.307 0.000 2.912 198 T HA 0.556 4.718 4.350 -0.314 0.000 0.299 198 T C -0.432 174.234 174.700 -0.055 0.000 1.052 198 T CA -0.347 61.846 62.100 0.153 0.000 0.996 198 T CB 1.051 69.965 68.868 0.077 0.000 1.070 198 T HN 1.108 nan 8.240 nan 0.000 0.465 199 c N 3.748 122.076 118.600 -0.453 0.000 2.365 199 c HA 0.889 5.271 4.570 -0.314 0.000 0.349 199 c C -0.412 173.376 174.090 -0.504 0.000 1.191 199 c CA -0.872 54.854 56.329 -1.004 0.000 2.114 199 c CB -0.358 41.080 42.510 -1.787 0.000 2.367 199 c HN 0.967 nan 8.230 nan 0.000 0.530 200 N N 1.461 119.886 118.700 -0.458 0.000 2.504 200 N HA 0.542 5.094 4.740 -0.314 0.000 0.280 200 N C -0.689 174.673 175.510 -0.246 0.000 1.052 200 N CA -0.632 52.260 53.050 -0.263 0.000 0.887 200 N CB 1.912 40.295 38.487 -0.174 0.000 1.323 200 N HN 0.929 nan 8.380 nan 0.000 0.509 201 V N -0.200 119.588 119.914 -0.210 0.000 2.850 201 V HA 1.017 4.949 4.120 -0.314 0.000 0.315 201 V C -0.544 175.468 176.094 -0.137 0.000 1.064 201 V CA -0.827 61.362 62.300 -0.185 0.000 0.979 201 V CB 1.486 33.188 31.823 -0.202 0.000 1.039 201 V HN 0.748 nan 8.190 nan 0.000 0.452 202 A N 2.224 124.971 122.820 -0.121 0.000 2.437 202 A HA 0.691 4.823 4.320 -0.314 0.000 0.293 202 A C -1.210 176.345 177.584 -0.049 0.000 1.038 202 A CA -0.417 51.573 52.037 -0.079 0.000 0.708 202 A CB 1.130 20.088 19.000 -0.070 0.000 1.251 202 A HN 1.584 nan 8.150 nan 0.000 0.409 203 H N 4.045 123.023 119.070 -0.153 0.000 2.418 203 H HA 0.449 4.817 4.556 -0.314 0.000 0.238 203 H C -2.312 172.965 175.328 -0.085 0.000 1.403 203 H CA -2.105 53.848 56.048 -0.158 0.000 1.419 203 H CB 0.833 30.476 29.762 -0.198 0.000 1.463 203 H HN 0.336 nan 8.280 nan 0.000 0.515 204 P HA -0.335 nan 4.420 nan 0.000 0.226 204 P C 1.281 178.410 177.300 -0.285 0.000 1.154 204 P CA 2.874 65.864 63.100 -0.185 0.000 0.918 204 P CB 0.090 31.714 31.700 -0.127 0.000 0.790 205 A N -1.037 121.482 122.820 -0.502 0.000 2.186 205 A HA -0.165 3.967 4.320 -0.314 0.000 0.219 205 A C 2.059 179.437 177.584 -0.343 0.000 1.159 205 A CA 2.150 53.923 52.037 -0.439 0.000 0.680 205 A CB -1.092 17.645 19.000 -0.437 0.000 0.787 205 A HN 0.410 nan 8.150 nan 0.000 0.467 206 S N -3.582 111.902 115.700 -0.359 0.000 2.526 206 S HA 0.271 4.553 4.470 -0.314 0.000 0.220 206 S C 0.700 175.278 174.600 -0.038 0.000 1.017 206 S CA 0.821 58.987 58.200 -0.057 0.000 0.930 206 S CB 0.077 63.381 63.200 0.173 0.000 0.856 206 S HN 0.857 nan 8.310 nan 0.000 0.497 207 S N 0.393 116.043 115.700 -0.082 0.000 3.315 207 S HA -0.129 4.153 4.470 -0.314 0.000 0.283 207 S C 0.131 174.714 174.600 -0.028 0.000 1.279 207 S CA 0.850 59.019 58.200 -0.052 0.000 0.984 207 S CB -2.417 60.762 63.200 -0.035 0.000 1.184 207 S HN 0.693 nan 8.310 nan 0.000 0.653 208 T N 2.518 117.063 114.554 -0.015 0.000 2.817 208 T HA 0.451 4.612 4.350 -0.314 0.000 0.293 208 T C -0.042 174.645 174.700 -0.022 0.000 0.964 208 T CA 0.063 62.162 62.100 -0.001 0.000 1.085 208 T CB 0.839 69.730 68.868 0.039 0.000 0.921 208 T HN 0.230 nan 8.240 nan 0.000 0.502 209 K N 3.840 124.221 120.400 -0.032 0.000 2.716 209 K HA 0.452 4.584 4.320 -0.314 0.000 0.249 209 K C -0.722 175.846 176.600 -0.053 0.000 1.004 209 K CA -0.546 55.711 56.287 -0.049 0.000 0.968 209 K CB 1.154 33.625 32.500 -0.048 0.000 1.214 209 K HN 0.514 nan 8.250 nan 0.000 0.476 210 V N -0.220 119.652 119.914 -0.071 0.000 3.193 210 V HA 0.709 4.641 4.120 -0.314 0.000 0.320 210 V C -0.859 175.181 176.094 -0.090 0.000 1.112 210 V CA -0.365 61.892 62.300 -0.071 0.000 1.026 210 V CB 1.988 33.764 31.823 -0.078 0.000 1.128 210 V HN 0.653 nan 8.190 nan 0.000 0.452 211 D N 0.284 120.638 120.400 -0.077 0.000 2.732 211 D HA 0.720 5.172 4.640 -0.314 0.000 0.229 211 D C -1.279 174.982 176.300 -0.065 0.000 1.152 211 D CA -0.366 53.583 54.000 -0.085 0.000 0.854 211 D CB 2.127 42.895 40.800 -0.054 0.000 1.590 211 D HN 0.866 nan 8.370 nan 0.000 0.468 212 K N 1.071 121.427 120.400 -0.074 0.000 2.656 212 K HA 0.241 4.373 4.320 -0.314 0.000 0.253 212 K C -1.325 175.296 176.600 0.035 0.000 1.002 212 K CA -0.788 55.488 56.287 -0.018 0.000 0.880 212 K CB 1.216 33.698 32.500 -0.030 0.000 1.232 212 K HN 0.222 nan 8.250 nan 0.000 0.456 213 K N 4.599 125.050 120.400 0.085 0.000 2.322 213 K HA 0.199 4.331 4.320 -0.314 0.000 0.283 213 K C -0.586 176.145 176.600 0.218 0.000 1.042 213 K CA -0.428 55.952 56.287 0.156 0.000 0.958 213 K CB 0.492 33.073 32.500 0.135 0.000 0.984 213 K HN 0.486 nan 8.250 nan 0.000 0.473 214 I N 5.311 126.079 120.570 0.330 0.000 2.337 214 I HA 0.029 4.011 4.170 -0.314 0.000 0.291 214 I C -0.113 176.347 176.117 0.571 0.000 1.046 214 I CA -0.042 61.495 61.300 0.395 0.000 1.324 214 I CB 1.195 39.362 38.000 0.278 0.000 1.409 214 I HN 0.314 nan 8.210 nan 0.000 0.494 215 V N 8.065 128.211 119.914 0.387 0.000 2.581 215 V HA 0.709 4.641 4.120 -0.314 0.000 0.303 215 V C -2.450 173.814 176.094 0.284 0.000 1.041 215 V CA -2.137 60.324 62.300 0.267 0.000 0.907 215 V CB 1.759 33.659 31.823 0.128 0.000 0.994 215 V HN 0.522 nan 8.190 nan 0.000 0.442 216 P HA 0.239 nan 4.420 nan 0.000 0.269 216 P C -0.182 177.189 177.300 0.118 0.000 1.209 216 P CA -0.139 63.062 63.100 0.170 0.000 0.776 216 P CB 0.350 32.039 31.700 -0.017 0.000 0.876 217 R N 2.709 123.284 120.500 0.124 0.000 3.066 217 R HA 0.145 4.297 4.340 -0.314 0.000 0.220 217 R C 0.504 176.834 176.300 0.051 0.000 1.122 217 R CA -0.347 55.801 56.100 0.080 0.000 1.083 217 R CB -0.419 29.925 30.300 0.073 0.000 0.947 217 R HN 0.372 nan 8.270 nan 0.000 0.495 218 N N -0.103 118.619 118.700 0.037 0.000 2.926 218 N HA 0.059 4.611 4.740 -0.314 0.000 0.284 218 N C -0.755 174.770 175.510 0.025 0.000 1.303 218 N CA -0.102 52.962 53.050 0.024 0.000 1.062 218 N CB -0.475 38.022 38.487 0.018 0.000 1.389 218 N HN 0.331 nan 8.380 nan 0.000 0.538 219 C N 0.000 119.321 119.300 0.035 0.000 2.653 219 C HA 0.000 4.272 4.460 -0.314 0.000 0.325 219 C CA 0.000 59.041 59.018 0.039 0.000 1.963 219 C CB 0.000 27.769 27.740 0.048 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568