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 1hv4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KGVFSKISGH AEEYGAETLE RMFTAYPQTK TYFPHFDLQH DATA SEQUENCE GSAQIKAHGK KVVAALVEAV NHIDDIAGAL SKLSDLHAQK LRVDPVNFKF DATA SEQUENCE LGHCFLVVVA IHHPSALTAE VHASLDKFLC AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.567 123.813 121.223 0.040 0.000 2.456 2 L HA -0.060 4.281 4.340 0.001 0.000 0.574 2 L C 0.517 177.412 176.870 0.042 0.000 1.000 2 L CA 0.395 55.271 54.840 0.059 0.000 1.269 2 L CB -1.185 40.932 42.059 0.097 0.000 1.865 2 L HN 1.026 nan 8.230 nan 0.000 0.941 3 S N 2.009 117.731 115.700 0.037 0.000 2.634 3 S HA 0.575 5.045 4.470 0.001 0.000 0.254 3 S C 1.285 175.900 174.600 0.023 0.000 1.299 3 S CA 0.076 58.291 58.200 0.026 0.000 0.974 3 S CB 1.394 64.608 63.200 0.023 0.000 1.001 3 S HN 0.853 nan 8.310 nan 0.000 0.584 4 A N 0.720 123.550 122.820 0.017 0.000 1.872 4 A HA 0.258 4.579 4.320 0.001 0.000 0.214 4 A C 2.465 180.057 177.584 0.013 0.000 1.187 4 A CA 1.665 53.709 52.037 0.012 0.000 0.614 4 A CB -1.799 17.206 19.000 0.008 0.000 0.826 4 A HN 1.299 nan 8.150 nan 0.000 0.442 5 A N 0.251 123.081 122.820 0.016 0.000 1.883 5 A HA -0.229 4.091 4.320 0.001 0.000 0.217 5 A C 1.794 179.393 177.584 0.024 0.000 1.186 5 A CA 1.996 54.044 52.037 0.019 0.000 0.624 5 A CB -0.751 18.261 19.000 0.020 0.000 0.822 5 A HN 0.465 nan 8.150 nan 0.000 0.444 6 D N -0.191 120.228 120.400 0.032 0.000 2.133 6 D HA -0.153 4.488 4.640 0.001 0.000 0.195 6 D C 1.946 178.264 176.300 0.030 0.000 0.997 6 D CA 1.509 55.537 54.000 0.046 0.000 0.840 6 D CB -0.275 40.563 40.800 0.063 0.000 0.947 6 D HN 0.518 nan 8.370 nan 0.000 0.452 7 K N 0.015 120.427 120.400 0.020 0.000 2.026 7 K HA -0.076 4.245 4.320 0.001 0.000 0.208 7 K C 2.223 178.810 176.600 -0.021 0.000 1.048 7 K CA 1.209 57.491 56.287 -0.008 0.000 0.929 7 K CB -0.268 32.232 32.500 -0.001 0.000 0.713 7 K HN 0.080 nan 8.250 nan 0.000 0.439 8 T N 1.393 115.945 114.554 -0.003 0.000 2.708 8 T HA -0.128 4.223 4.350 0.001 0.000 0.266 8 T C 1.581 176.286 174.700 0.009 0.000 1.037 8 T CA 1.527 63.627 62.100 0.001 0.000 1.146 8 T CB -0.363 68.509 68.868 0.007 0.000 0.865 8 T HN 0.348 nan 8.240 nan 0.000 0.435 9 N N 0.549 119.259 118.700 0.017 0.000 2.084 9 N HA -0.088 4.653 4.740 0.001 0.000 0.190 9 N C 1.958 177.488 175.510 0.034 0.000 1.030 9 N CA 1.016 54.083 53.050 0.029 0.000 0.849 9 N CB -0.290 38.221 38.487 0.040 0.000 1.012 9 N HN 0.123 nan 8.380 nan 0.000 0.423 10 V N 1.923 121.843 119.914 0.010 0.000 2.252 10 V HA -0.283 3.838 4.120 0.001 0.000 0.249 10 V C 2.201 178.340 176.094 0.074 0.000 1.056 10 V CA 1.738 64.034 62.300 -0.007 0.000 1.022 10 V CB -0.489 31.172 31.823 -0.269 0.000 0.641 10 V HN 0.279 nan 8.190 nan 0.000 0.445 11 K N -0.040 120.353 120.400 -0.012 0.000 2.032 11 K HA -0.163 4.158 4.320 0.001 0.000 0.209 11 K C 2.246 178.898 176.600 0.087 0.000 1.048 11 K CA 1.581 57.880 56.287 0.019 0.000 0.927 11 K CB -0.805 31.685 32.500 -0.017 0.000 0.712 11 K HN 0.578 nan 8.250 nan 0.000 0.441 12 G N 0.799 109.633 108.800 0.058 0.000 2.545 12 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 12 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 12 G C 1.465 176.396 174.900 0.051 0.000 1.218 12 G CA 1.007 46.137 45.100 0.050 0.000 0.787 12 G HN 0.267 nan 8.290 nan 0.000 0.571 13 V N -0.355 119.578 119.914 0.033 0.000 2.720 13 V HA -0.015 4.106 4.120 0.001 0.000 0.256 13 V C 2.362 178.381 176.094 -0.126 0.000 1.082 13 V CA 1.599 63.865 62.300 -0.057 0.000 1.101 13 V CB -0.449 31.316 31.823 -0.098 0.000 0.693 13 V HN 0.315 nan 8.190 nan 0.000 0.479 14 F N 0.793 120.726 119.950 -0.028 0.000 2.512 14 F HA -0.020 4.508 4.527 0.001 0.000 0.296 14 F C 2.674 178.478 175.800 0.007 0.000 1.110 14 F CA 1.305 59.305 58.000 0.000 0.000 1.446 14 F CB -0.234 38.751 39.000 -0.024 0.000 1.092 14 F HN 0.373 nan 8.300 nan 0.000 0.554 15 S N -0.277 115.508 115.700 0.142 0.000 2.383 15 S HA -0.179 4.291 4.470 0.001 0.000 0.227 15 S C 1.916 176.559 174.600 0.071 0.000 1.026 15 S CA 0.998 59.256 58.200 0.097 0.000 0.981 15 S CB -0.285 62.958 63.200 0.072 0.000 0.818 15 S HN 0.201 nan 8.310 nan 0.000 0.472 16 K N 1.600 122.019 120.400 0.032 0.000 2.217 16 K HA 0.258 4.579 4.320 0.001 0.000 0.202 16 K C 1.994 178.573 176.600 -0.035 0.000 1.051 16 K CA 1.220 57.527 56.287 0.034 0.000 0.952 16 K CB -0.411 32.103 32.500 0.023 0.000 0.736 16 K HN 0.803 nan 8.250 nan 0.000 0.453 17 I N -1.827 118.682 120.570 -0.102 0.000 3.427 17 I HA 0.088 4.259 4.170 0.001 0.000 0.288 17 I C 0.418 176.613 176.117 0.129 0.000 1.249 17 I CA -0.486 60.811 61.300 -0.004 0.000 1.421 17 I CB -0.136 37.823 38.000 -0.069 0.000 1.086 17 I HN -0.102 nan 8.210 nan 0.000 0.448 18 S N 1.836 117.599 115.700 0.106 0.000 2.558 18 S HA 0.289 4.759 4.470 0.001 0.000 0.291 18 S C 1.190 175.780 174.600 -0.016 0.000 1.306 18 S CA 0.280 58.532 58.200 0.087 0.000 1.056 18 S CB 0.486 63.741 63.200 0.092 0.000 0.836 18 S HN 1.182 nan 8.310 nan 0.000 0.504 19 G N 1.886 110.626 108.800 -0.100 0.000 2.142 19 G HA2 -0.175 3.786 3.960 0.001 0.000 0.225 19 G HA3 -0.175 3.786 3.960 0.001 0.000 0.225 19 G C 0.158 174.673 174.900 -0.642 0.000 1.015 19 G CA 0.342 45.268 45.100 -0.291 0.000 0.716 19 G HN 0.978 nan 8.290 nan 0.000 0.508 20 H N -2.302 116.633 119.070 -0.224 0.000 3.627 20 H HA 0.362 4.919 4.556 0.001 0.000 0.262 20 H C 2.151 177.250 175.328 -0.382 0.000 1.166 20 H CA 0.602 56.347 56.048 -0.505 0.000 1.122 20 H CB -0.094 28.940 29.762 -1.214 0.000 1.787 20 H HN 0.530 nan 8.280 nan 0.000 0.783 21 A N 1.695 124.485 122.820 -0.051 0.000 1.863 21 A HA -0.344 3.977 4.320 0.001 0.000 0.218 21 A C 2.271 179.887 177.584 0.054 0.000 1.233 21 A CA 2.672 54.742 52.037 0.056 0.000 0.655 21 A CB -0.533 18.503 19.000 0.061 0.000 0.839 21 A HN 0.421 nan 8.150 nan 0.000 0.454 22 E N -0.198 120.015 120.200 0.022 0.000 2.095 22 E HA -0.300 4.051 4.350 0.001 0.000 0.212 22 E C 2.020 178.663 176.600 0.072 0.000 1.044 22 E CA 2.446 58.870 56.400 0.040 0.000 0.857 22 E CB -0.433 29.277 29.700 0.017 0.000 0.764 22 E HN 0.729 nan 8.360 nan 0.000 0.462 23 E N -1.236 118.996 120.200 0.054 0.000 2.031 23 E HA -0.207 4.144 4.350 0.001 0.000 0.193 23 E C 2.295 179.065 176.600 0.283 0.000 0.994 23 E CA 1.430 57.912 56.400 0.137 0.000 0.800 23 E CB -0.367 29.410 29.700 0.129 0.000 0.752 23 E HN 0.587 nan 8.360 nan 0.000 0.447 24 Y N -0.207 120.156 120.300 0.104 0.000 2.163 24 Y HA -0.112 4.439 4.550 0.001 0.000 0.288 24 Y C 2.598 178.538 175.900 0.066 0.000 1.136 24 Y CA 0.158 58.270 58.100 0.021 0.000 1.147 24 Y CB -0.442 38.007 38.460 -0.019 0.000 0.987 24 Y HN 0.244 nan 8.280 nan 0.000 0.509 25 G N 0.368 109.335 108.800 0.278 0.000 2.476 25 G HA2 -0.338 3.623 3.960 0.001 0.000 0.218 25 G HA3 -0.338 3.623 3.960 0.001 0.000 0.218 25 G C 1.832 176.816 174.900 0.141 0.000 1.164 25 G CA 1.167 46.382 45.100 0.192 0.000 0.768 25 G HN 0.465 nan 8.290 nan 0.000 0.560 26 A N 0.189 123.096 122.820 0.145 0.000 1.933 26 A HA -0.014 4.307 4.320 0.001 0.000 0.218 26 A C 2.173 179.832 177.584 0.125 0.000 1.175 26 A CA 1.977 54.094 52.037 0.134 0.000 0.628 26 A CB -0.352 18.729 19.000 0.134 0.000 0.814 26 A HN 0.470 nan 8.150 nan 0.000 0.444 27 E N -0.758 119.517 120.200 0.126 0.000 2.072 27 E HA -0.144 4.207 4.350 0.001 0.000 0.190 27 E C 2.288 178.897 176.600 0.015 0.000 0.982 27 E CA 1.547 57.990 56.400 0.072 0.000 0.803 27 E CB -0.118 29.607 29.700 0.041 0.000 0.755 27 E HN 0.760 nan 8.360 nan 0.000 0.453 28 T N -0.403 114.168 114.554 0.028 0.000 2.821 28 T HA -0.113 4.237 4.350 0.001 0.000 0.267 28 T C 2.066 176.736 174.700 -0.050 0.000 1.046 28 T CA 0.788 62.897 62.100 0.014 0.000 1.139 28 T CB -0.346 68.604 68.868 0.137 0.000 0.871 28 T HN 0.090 nan 8.240 nan 0.000 0.454 29 L N 0.509 121.689 121.223 -0.072 0.000 2.017 29 L HA -0.018 4.323 4.340 0.001 0.000 0.208 29 L C 3.072 179.737 176.870 -0.343 0.000 1.073 29 L CA 2.058 56.731 54.840 -0.278 0.000 0.745 29 L CB -0.568 41.415 42.059 -0.126 0.000 0.894 29 L HN 0.431 nan 8.230 nan 0.000 0.432 30 E N 0.105 120.285 120.200 -0.033 0.000 2.150 30 E HA -0.204 4.146 4.350 0.001 0.000 0.193 30 E C 2.311 178.930 176.600 0.032 0.000 0.985 30 E CA 0.821 57.280 56.400 0.099 0.000 0.814 30 E CB 0.190 29.974 29.700 0.140 0.000 0.752 30 E HN 0.373 nan 8.360 nan 0.000 0.466 31 R N -0.189 120.293 120.500 -0.030 0.000 2.115 31 R HA -0.038 4.303 4.340 0.001 0.000 0.226 31 R C 2.426 178.713 176.300 -0.021 0.000 1.100 31 R CA 1.162 57.242 56.100 -0.034 0.000 0.980 31 R CB -0.195 30.075 30.300 -0.050 0.000 0.875 31 R HN 0.282 nan 8.270 nan 0.000 0.445 32 M N 0.116 119.673 119.600 -0.071 0.000 2.099 32 M HA -0.136 4.345 4.480 0.001 0.000 0.262 32 M C 1.241 177.556 176.300 0.025 0.000 1.067 32 M CA 1.795 57.088 55.300 -0.011 0.000 1.124 32 M CB 0.003 32.477 32.600 -0.209 0.000 1.353 32 M HN -0.012 nan 8.290 nan 0.000 0.410 33 F N 0.163 120.165 119.950 0.087 0.000 2.216 33 F HA -0.113 4.415 4.527 0.001 0.000 0.300 33 F C 2.467 178.281 175.800 0.024 0.000 1.085 33 F CA 1.445 59.484 58.000 0.065 0.000 1.326 33 F CB -1.553 37.473 39.000 0.042 0.000 1.027 33 F HN 0.191 nan 8.300 nan 0.000 0.497 34 T N -0.795 113.853 114.554 0.156 0.000 2.942 34 T HA 0.059 4.410 4.350 0.001 0.000 0.265 34 T C 2.154 176.820 174.700 -0.057 0.000 1.062 34 T CA 1.181 63.310 62.100 0.048 0.000 1.139 34 T CB -0.269 68.608 68.868 0.015 0.000 0.883 34 T HN 0.261 nan 8.240 nan 0.000 0.468 35 A N -0.208 122.522 122.820 -0.150 0.000 2.140 35 A HA 0.312 4.633 4.320 0.001 0.000 0.209 35 A C 0.410 177.590 177.584 -0.674 0.000 1.181 35 A CA 0.098 51.891 52.037 -0.408 0.000 0.824 35 A CB 0.040 18.730 19.000 -0.516 0.000 0.879 35 A HN 0.564 nan 8.150 nan 0.000 0.480 36 Y N 0.010 120.244 120.300 -0.110 0.000 2.495 36 Y HA 0.244 4.796 4.550 0.002 0.000 0.362 36 Y C -1.646 174.226 175.900 -0.047 0.000 0.956 36 Y CA -1.990 55.963 58.100 -0.246 0.000 1.127 36 Y CB 0.841 38.970 38.460 -0.551 0.000 1.173 36 Y HN 0.221 nan 8.280 nan 0.000 0.639 37 P HA -0.337 nan 4.420 nan 0.000 0.218 37 P C 1.286 178.693 177.300 0.179 0.000 1.152 37 P CA 1.798 64.983 63.100 0.141 0.000 0.857 37 P CB 0.375 32.114 31.700 0.065 0.000 0.787 38 Q N 0.559 120.451 119.800 0.154 0.000 2.364 38 Q HA -0.123 4.218 4.340 0.001 0.000 0.209 38 Q C 1.575 177.747 176.000 0.287 0.000 0.977 38 Q CA 2.276 58.187 55.803 0.179 0.000 0.885 38 Q CB -2.009 26.824 28.738 0.158 0.000 0.941 38 Q HN 0.367 nan 8.270 nan 0.000 0.464 39 T N -1.888 112.887 114.554 0.368 0.000 3.072 39 T HA 0.015 4.366 4.350 0.001 0.000 0.266 39 T C 1.533 176.614 174.700 0.635 0.000 1.127 39 T CA 0.809 63.222 62.100 0.523 0.000 1.107 39 T CB 0.006 69.165 68.868 0.485 0.000 0.910 39 T HN 0.327 nan 8.240 nan 0.000 0.513 40 K N 0.884 121.557 120.400 0.454 0.000 2.063 40 K HA -0.080 4.241 4.320 0.001 0.000 0.208 40 K C 2.483 179.235 176.600 0.254 0.000 1.048 40 K CA 1.628 58.075 56.287 0.267 0.000 0.928 40 K CB -0.709 31.835 32.500 0.074 0.000 0.713 40 K HN 0.259 nan 8.250 nan 0.000 0.442 41 T N 0.375 115.039 114.554 0.183 0.000 2.795 41 T HA -0.216 4.135 4.350 0.001 0.000 0.266 41 T C 1.116 175.757 174.700 -0.099 0.000 1.056 41 T CA 1.550 63.659 62.100 0.015 0.000 1.141 41 T CB -0.310 68.519 68.868 -0.064 0.000 0.840 41 T HN 0.295 nan 8.240 nan 0.000 0.493 42 Y N -1.179 119.101 120.300 -0.034 0.000 2.511 42 Y HA 0.269 4.820 4.550 0.001 0.000 0.279 42 Y C 0.367 175.856 175.900 -0.685 0.000 1.157 42 Y CA -0.130 57.759 58.100 -0.352 0.000 1.300 42 Y CB 0.299 38.468 38.460 -0.483 0.000 1.052 42 Y HN 0.170 nan 8.280 nan 0.000 0.529 43 F N -0.937 119.011 119.950 -0.002 0.000 2.597 43 F HA 0.366 4.893 4.527 0.001 0.000 0.336 43 F C -2.091 173.668 175.800 -0.067 0.000 1.432 43 F CA -2.518 55.346 58.000 -0.227 0.000 1.120 43 F CB 0.526 39.158 39.000 -0.614 0.000 1.253 43 F HN -0.106 nan 8.300 nan 0.000 0.546 44 P HA -0.185 nan 4.420 nan 0.000 0.218 44 P C 1.332 178.772 177.300 0.233 0.000 1.149 44 P CA 1.461 64.654 63.100 0.155 0.000 0.817 44 P CB -0.119 31.637 31.700 0.094 0.000 0.785 45 H N -2.344 116.802 119.070 0.126 0.000 2.566 45 H HA 0.196 4.753 4.556 0.001 0.000 0.280 45 H C -0.113 175.472 175.328 0.429 0.000 1.042 45 H CA -0.527 55.647 56.048 0.211 0.000 1.168 45 H CB -1.385 28.489 29.762 0.187 0.000 1.340 45 H HN 0.168 nan 8.280 nan 0.000 0.597 46 F N 1.086 120.925 119.950 -0.186 0.000 2.458 46 F HA 0.171 4.698 4.527 0.000 0.000 0.330 46 F C 0.708 176.429 175.800 -0.131 0.000 1.082 46 F CA -1.281 56.594 58.000 -0.209 0.000 0.995 46 F CB 1.825 40.677 39.000 -0.247 0.000 1.170 46 F HN 0.044 nan 8.300 nan 0.000 0.478 47 D N 4.042 124.401 120.400 -0.068 0.000 2.402 47 D HA 0.078 4.719 4.640 0.001 0.000 0.235 47 D C 0.334 176.601 176.300 -0.055 0.000 1.226 47 D CA -0.090 53.868 54.000 -0.070 0.000 0.918 47 D CB 0.896 41.627 40.800 -0.116 0.000 1.043 47 D HN 0.373 nan 8.370 nan 0.000 0.506 48 L N 3.433 124.629 121.223 -0.046 0.000 2.591 48 L HA -0.021 4.320 4.340 0.001 0.000 0.228 48 L C 0.940 177.814 176.870 0.007 0.000 1.133 48 L CA 0.394 55.194 54.840 -0.066 0.000 0.880 48 L CB -0.355 41.596 42.059 -0.180 0.000 1.033 48 L HN 0.451 nan 8.230 nan 0.000 0.450 49 Q N 0.040 119.846 119.800 0.010 0.000 2.300 49 Q HA -0.075 4.265 4.340 0.001 0.000 0.280 49 Q C 0.088 176.133 176.000 0.075 0.000 1.033 49 Q CA -0.234 55.593 55.803 0.040 0.000 0.903 49 Q CB -0.415 28.328 28.738 0.010 0.000 1.195 49 Q HN 0.258 nan 8.270 nan 0.000 0.386 50 H N 2.157 121.246 119.070 0.031 0.000 3.193 50 H HA 0.043 4.599 4.556 0.000 0.000 0.306 50 H C 1.223 176.572 175.328 0.035 0.000 0.960 50 H CA 1.724 57.798 56.048 0.044 0.000 1.375 50 H CB -0.120 29.664 29.762 0.038 0.000 1.321 50 H HN 0.949 nan 8.280 nan 0.000 0.578 51 G N 3.562 112.302 108.800 -0.100 0.000 2.160 51 G HA2 -0.296 3.665 3.960 0.001 0.000 0.251 51 G HA3 -0.296 3.665 3.960 0.001 0.000 0.251 51 G C 0.421 175.249 174.900 -0.121 0.000 1.008 51 G CA 0.736 45.694 45.100 -0.236 0.000 0.724 51 G HN 1.243 nan 8.290 nan 0.000 0.514 52 S N -0.711 114.957 115.700 -0.054 0.000 2.573 52 S HA 0.642 5.113 4.470 0.001 0.000 0.277 52 S C 1.818 176.382 174.600 -0.060 0.000 1.346 52 S CA 0.523 58.686 58.200 -0.062 0.000 1.034 52 S CB 1.678 64.841 63.200 -0.061 0.000 0.879 52 S HN 1.727 nan 8.310 nan 0.000 0.528 53 A N 1.807 124.581 122.820 -0.077 0.000 1.930 53 A HA -0.085 4.235 4.320 0.001 0.000 0.217 53 A C 2.356 179.881 177.584 -0.099 0.000 1.175 53 A CA 1.519 53.515 52.037 -0.069 0.000 0.627 53 A CB -0.991 17.968 19.000 -0.067 0.000 0.815 53 A HN 0.938 nan 8.150 nan 0.000 0.443 54 Q N -0.510 119.175 119.800 -0.192 0.000 2.002 54 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 54 Q C 2.087 177.959 176.000 -0.214 0.000 0.988 54 Q CA 1.737 57.317 55.803 -0.371 0.000 0.843 54 Q CB -0.335 27.951 28.738 -0.754 0.000 0.908 54 Q HN 0.724 nan 8.270 nan 0.000 0.420 55 I N 0.834 121.347 120.570 -0.095 0.000 2.194 55 I HA -0.352 3.818 4.170 0.001 0.000 0.246 55 I C 2.230 178.421 176.117 0.123 0.000 1.093 55 I CA 1.402 62.768 61.300 0.110 0.000 1.355 55 I CB -0.229 37.862 38.000 0.150 0.000 1.046 55 I HN 0.201 nan 8.210 nan 0.000 0.413 56 K N 0.704 121.142 120.400 0.063 0.000 2.002 56 K HA -0.149 4.171 4.320 0.001 0.000 0.209 56 K C 2.301 178.947 176.600 0.076 0.000 1.048 56 K CA 1.558 57.885 56.287 0.068 0.000 0.930 56 K CB -0.338 32.183 32.500 0.036 0.000 0.714 56 K HN 0.306 nan 8.250 nan 0.000 0.438 57 A N 1.182 124.037 122.820 0.058 0.000 1.883 57 A HA -0.244 4.077 4.320 0.001 0.000 0.217 57 A C 2.021 179.695 177.584 0.148 0.000 1.186 57 A CA 1.951 54.033 52.037 0.076 0.000 0.624 57 A CB -0.815 18.210 19.000 0.041 0.000 0.822 57 A HN 0.351 nan 8.150 nan 0.000 0.444 58 H N -0.489 118.638 119.070 0.094 0.000 2.357 58 H HA 0.023 4.580 4.556 0.001 0.000 0.301 58 H C 2.246 177.665 175.328 0.151 0.000 1.082 58 H CA 1.579 57.739 56.048 0.187 0.000 1.342 58 H CB -0.694 29.278 29.762 0.350 0.000 1.389 58 H HN 0.356 nan 8.280 nan 0.000 0.511 59 G N 0.626 109.507 108.800 0.135 0.000 2.553 59 G HA2 -0.403 3.558 3.960 0.001 0.000 0.218 59 G HA3 -0.403 3.558 3.960 0.001 0.000 0.218 59 G C 1.734 176.659 174.900 0.042 0.000 1.195 59 G CA 1.095 46.239 45.100 0.073 0.000 0.779 59 G HN 0.458 nan 8.290 nan 0.000 0.577 60 K N 0.265 120.701 120.400 0.060 0.000 2.074 60 K HA -0.176 4.145 4.320 0.001 0.000 0.209 60 K C 2.546 179.164 176.600 0.029 0.000 1.048 60 K CA 1.506 57.824 56.287 0.052 0.000 0.926 60 K CB -0.078 32.452 32.500 0.049 0.000 0.713 60 K HN 0.129 nan 8.250 nan 0.000 0.444 61 K N 0.365 120.766 120.400 0.002 0.000 2.057 61 K HA -0.096 4.224 4.320 0.001 0.000 0.206 61 K C 2.194 178.762 176.600 -0.054 0.000 1.050 61 K CA 1.114 57.392 56.287 -0.015 0.000 0.935 61 K CB -0.436 32.063 32.500 -0.002 0.000 0.715 61 K HN 0.055 nan 8.250 nan 0.000 0.439 62 V N 1.519 121.351 119.914 -0.135 0.000 2.220 62 V HA -0.227 3.894 4.120 0.001 0.000 0.246 62 V C 2.477 178.549 176.094 -0.037 0.000 1.049 62 V CA 2.052 64.284 62.300 -0.115 0.000 1.003 62 V CB -0.702 31.037 31.823 -0.141 0.000 0.634 62 V HN 0.188 nan 8.190 nan 0.000 0.444 63 V N 0.308 120.233 119.914 0.019 0.000 2.490 63 V HA -0.173 3.948 4.120 0.001 0.000 0.250 63 V C 2.479 178.640 176.094 0.111 0.000 1.061 63 V CA 2.175 64.534 62.300 0.099 0.000 1.064 63 V CB -0.646 31.306 31.823 0.216 0.000 0.670 63 V HN 0.483 nan 8.190 nan 0.000 0.461 64 A N 0.247 123.108 122.820 0.068 0.000 1.940 64 A HA -0.055 4.265 4.320 0.001 0.000 0.219 64 A C 2.482 180.085 177.584 0.033 0.000 1.176 64 A CA 2.404 54.474 52.037 0.056 0.000 0.631 64 A CB -1.059 17.964 19.000 0.038 0.000 0.814 64 A HN 1.003 nan 8.150 nan 0.000 0.446 65 A N -0.506 122.322 122.820 0.013 0.000 1.929 65 A HA 0.090 4.411 4.320 0.001 0.000 0.216 65 A C 2.130 179.702 177.584 -0.019 0.000 1.176 65 A CA 1.260 53.290 52.037 -0.012 0.000 0.628 65 A CB -0.515 18.474 19.000 -0.018 0.000 0.816 65 A HN 0.454 nan 8.150 nan 0.000 0.444 66 L N -0.503 120.720 121.223 -0.000 0.000 2.083 66 L HA -0.156 4.184 4.340 0.001 0.000 0.209 66 L C 2.499 179.310 176.870 -0.098 0.000 1.083 66 L CA 0.938 55.790 54.840 0.019 0.000 0.752 66 L CB -0.557 41.559 42.059 0.095 0.000 0.899 66 L HN 0.234 nan 8.230 nan 0.000 0.433 67 V N -0.289 119.592 119.914 -0.054 0.000 2.261 67 V HA -0.282 3.839 4.120 0.001 0.000 0.246 67 V C 2.530 178.570 176.094 -0.089 0.000 1.047 67 V CA 1.939 64.164 62.300 -0.124 0.000 1.015 67 V CB -0.430 31.428 31.823 0.058 0.000 0.642 67 V HN 0.405 nan 8.190 nan 0.000 0.446 68 E N 0.685 120.869 120.200 -0.026 0.000 2.097 68 E HA -0.240 4.111 4.350 0.001 0.000 0.196 68 E C 2.106 178.710 176.600 0.006 0.000 1.000 68 E CA 1.789 58.182 56.400 -0.011 0.000 0.804 68 E CB -0.526 29.140 29.700 -0.058 0.000 0.740 68 E HN 0.550 nan 8.360 nan 0.000 0.454 69 A N -0.311 122.502 122.820 -0.011 0.000 1.969 69 A HA -0.116 4.204 4.320 0.001 0.000 0.218 69 A C 2.449 180.093 177.584 0.099 0.000 1.169 69 A CA 1.482 53.552 52.037 0.054 0.000 0.635 69 A CB -0.524 18.530 19.000 0.090 0.000 0.810 69 A HN 0.192 nan 8.150 nan 0.000 0.445 70 V N 1.150 121.025 119.914 -0.065 0.000 2.427 70 V HA -0.241 3.880 4.120 0.001 0.000 0.248 70 V C 2.132 178.186 176.094 -0.067 0.000 1.051 70 V CA 1.949 64.122 62.300 -0.212 0.000 1.048 70 V CB -0.962 30.538 31.823 -0.539 0.000 0.666 70 V HN 0.559 nan 8.190 nan 0.000 0.456 71 N N 0.264 118.979 118.700 0.025 0.000 2.223 71 N HA -0.134 4.607 4.740 0.001 0.000 0.185 71 N C 1.021 176.491 175.510 -0.065 0.000 1.016 71 N CA 1.251 54.315 53.050 0.022 0.000 0.863 71 N CB -0.297 38.259 38.487 0.115 0.000 0.983 71 N HN 0.630 nan 8.380 nan 0.000 0.429 72 H N -0.315 118.737 119.070 -0.031 0.000 2.481 72 H HA 0.319 4.876 4.556 0.001 0.000 0.273 72 H C 1.028 176.356 175.328 -0.000 0.000 1.145 72 H CA -0.396 55.643 56.048 -0.016 0.000 0.964 72 H CB -0.212 29.541 29.762 -0.015 0.000 1.722 72 H HN 0.073 nan 8.280 nan 0.000 0.573 73 I N 0.248 120.872 120.570 0.090 0.000 3.102 73 I HA -0.229 3.941 4.170 0.001 0.000 0.278 73 I C 0.155 176.316 176.117 0.073 0.000 1.316 73 I CA 1.389 62.747 61.300 0.097 0.000 1.425 73 I CB 0.156 38.177 38.000 0.035 0.000 1.073 73 I HN 0.336 nan 8.210 nan 0.000 0.503 74 D N -0.427 120.005 120.400 0.053 0.000 2.392 74 D HA 0.000 4.641 4.640 0.001 0.000 0.206 74 D C 0.327 176.648 176.300 0.035 0.000 1.046 74 D CA 0.270 54.290 54.000 0.033 0.000 0.865 74 D CB 0.349 41.156 40.800 0.011 0.000 0.969 74 D HN 0.117 nan 8.370 nan 0.000 0.509 75 D N 0.062 120.495 120.400 0.055 0.000 2.945 75 D HA 0.165 4.806 4.640 0.001 0.000 0.340 75 D C 1.028 177.343 176.300 0.024 0.000 1.240 75 D CA -0.220 53.802 54.000 0.036 0.000 0.749 75 D CB -0.095 40.732 40.800 0.046 0.000 1.217 75 D HN -0.009 nan 8.370 nan 0.000 0.514 76 I N 0.421 120.996 120.570 0.008 0.000 2.194 76 I HA -0.296 3.875 4.170 0.001 0.000 0.246 76 I C 2.413 178.487 176.117 -0.073 0.000 1.093 76 I CA 1.371 62.650 61.300 -0.034 0.000 1.355 76 I CB -0.209 37.746 38.000 -0.074 0.000 1.046 76 I HN 0.242 nan 8.210 nan 0.000 0.413 77 A N 1.288 124.066 122.820 -0.070 0.000 1.841 77 A HA -0.171 4.150 4.320 0.001 0.000 0.216 77 A C 2.499 180.043 177.584 -0.067 0.000 1.199 77 A CA 2.178 54.167 52.037 -0.081 0.000 0.621 77 A CB -1.613 17.345 19.000 -0.070 0.000 0.835 77 A HN 0.444 nan 8.150 nan 0.000 0.445 78 G N -0.566 108.207 108.800 -0.045 0.000 2.491 78 G HA2 -0.092 3.869 3.960 0.001 0.000 0.218 78 G HA3 -0.092 3.869 3.960 0.001 0.000 0.218 78 G C 1.786 176.649 174.900 -0.063 0.000 1.180 78 G CA 1.952 47.029 45.100 -0.038 0.000 0.774 78 G HN 0.991 nan 8.290 nan 0.000 0.562 79 A N -0.018 122.754 122.820 -0.080 0.000 1.978 79 A HA 0.112 4.432 4.320 0.001 0.000 0.220 79 A C 2.041 179.546 177.584 -0.132 0.000 1.170 79 A CA 1.463 53.405 52.037 -0.159 0.000 0.636 79 A CB -0.217 18.678 19.000 -0.174 0.000 0.810 79 A HN 0.420 nan 8.150 nan 0.000 0.448 80 L N -0.251 120.911 121.223 -0.102 0.000 3.122 80 L HA 0.095 4.435 4.340 0.001 0.000 0.274 80 L C 1.984 178.812 176.870 -0.071 0.000 1.222 80 L CA 0.577 55.364 54.840 -0.089 0.000 1.028 80 L CB 0.409 42.401 42.059 -0.112 0.000 1.386 80 L HN 0.355 nan 8.230 nan 0.000 0.578 81 S N -0.287 115.373 115.700 -0.066 0.000 2.380 81 S HA -0.259 4.212 4.470 0.001 0.000 0.229 81 S C 2.064 176.643 174.600 -0.034 0.000 1.043 81 S CA 1.171 59.338 58.200 -0.055 0.000 1.038 81 S CB -0.227 62.945 63.200 -0.047 0.000 0.872 81 S HN 0.311 nan 8.310 nan 0.000 0.456 82 K N 1.374 121.761 120.400 -0.022 0.000 2.147 82 K HA 0.130 4.450 4.320 0.001 0.000 0.205 82 K C 1.952 178.570 176.600 0.029 0.000 1.049 82 K CA 1.037 57.324 56.287 -0.000 0.000 0.936 82 K CB -0.542 31.959 32.500 0.001 0.000 0.722 82 K HN 0.522 nan 8.250 nan 0.000 0.446 83 L N 0.699 121.946 121.223 0.040 0.000 2.341 83 L HA -0.064 4.277 4.340 0.001 0.000 0.214 83 L C 2.190 179.161 176.870 0.169 0.000 1.115 83 L CA 0.840 55.760 54.840 0.133 0.000 0.820 83 L CB -0.246 41.880 42.059 0.111 0.000 0.944 83 L HN 0.120 nan 8.230 nan 0.000 0.452 84 S N -1.491 114.225 115.700 0.027 0.000 2.428 84 S HA -0.127 4.343 4.470 0.001 0.000 0.230 84 S C 1.434 176.029 174.600 -0.008 0.000 1.014 84 S CA 0.761 58.943 58.200 -0.031 0.000 0.957 84 S CB -0.194 62.930 63.200 -0.128 0.000 0.784 84 S HN 0.294 nan 8.310 nan 0.000 0.499 85 D N 1.896 122.299 120.400 0.004 0.000 2.078 85 D HA -0.000 4.640 4.640 0.001 0.000 0.193 85 D C 1.936 178.251 176.300 0.025 0.000 0.990 85 D CA 0.936 54.938 54.000 0.002 0.000 0.827 85 D CB -0.566 40.235 40.800 0.002 0.000 0.975 85 D HN 0.277 nan 8.370 nan 0.000 0.451 86 L N 0.078 121.325 121.223 0.040 0.000 1.990 86 L HA -0.272 4.068 4.340 0.001 0.000 0.213 86 L C 2.069 178.911 176.870 -0.046 0.000 1.072 86 L CA 1.801 56.635 54.840 -0.010 0.000 0.755 86 L CB -0.233 41.813 42.059 -0.022 0.000 0.889 86 L HN 0.210 nan 8.230 nan 0.000 0.432 87 H N -1.299 117.804 119.070 0.055 0.000 2.502 87 H HA 0.063 4.620 4.556 0.001 0.000 0.283 87 H C 1.767 177.162 175.328 0.110 0.000 1.015 87 H CA 0.986 57.098 56.048 0.107 0.000 1.298 87 H CB 0.120 30.004 29.762 0.204 0.000 1.411 87 H HN 0.463 nan 8.280 nan 0.000 0.556 88 A N 0.254 123.155 122.820 0.134 0.000 1.982 88 A HA -0.025 4.296 4.320 0.001 0.000 0.217 88 A C 2.021 179.694 177.584 0.148 0.000 1.457 88 A CA 0.268 52.362 52.037 0.094 0.000 0.654 88 A CB -0.053 18.826 19.000 -0.203 0.000 1.150 88 A HN 0.157 nan 8.150 nan 0.000 0.509 89 Q N -0.012 119.834 119.800 0.077 0.000 2.084 89 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 89 Q C 1.960 177.995 176.000 0.058 0.000 0.978 89 Q CA 1.963 57.810 55.803 0.074 0.000 0.844 89 Q CB -0.306 28.454 28.738 0.037 0.000 0.898 89 Q HN 0.585 nan 8.270 nan 0.000 0.426 90 K N 0.867 121.289 120.400 0.037 0.000 2.019 90 K HA 0.021 4.341 4.320 0.001 0.000 0.209 90 K C 2.100 178.709 176.600 0.015 0.000 1.032 90 K CA 0.695 56.989 56.287 0.012 0.000 0.947 90 K CB -0.322 32.169 32.500 -0.016 0.000 0.757 90 K HN 0.057 nan 8.250 nan 0.000 0.444 91 L N 0.902 122.132 121.223 0.012 0.000 2.291 91 L HA 0.046 4.387 4.340 0.001 0.000 0.214 91 L C -0.040 176.911 176.870 0.136 0.000 1.120 91 L CA 0.170 55.035 54.840 0.042 0.000 0.799 91 L CB -0.368 41.693 42.059 0.004 0.000 0.925 91 L HN 0.281 nan 8.230 nan 0.000 0.446 92 R N -0.272 120.323 120.500 0.158 0.000 3.205 92 R HA -0.130 4.211 4.340 0.001 0.000 0.249 92 R C -0.670 175.806 176.300 0.292 0.000 0.937 92 R CA 0.165 56.390 56.100 0.208 0.000 0.641 92 R CB -2.896 27.480 30.300 0.128 0.000 1.114 92 R HN 0.090 nan 8.270 nan 0.000 0.451 93 V N 1.553 121.664 119.914 0.329 0.000 2.521 93 V HA 0.011 4.132 4.120 0.001 0.000 0.286 93 V C 1.309 177.594 176.094 0.318 0.000 1.034 93 V CA -0.321 62.159 62.300 0.300 0.000 1.045 93 V CB 1.214 33.123 31.823 0.143 0.000 0.974 93 V HN 0.249 nan 8.190 nan 0.000 0.480 94 D N 8.334 128.904 120.400 0.283 0.000 2.434 94 D HA 0.050 4.691 4.640 0.001 0.000 0.252 94 D C -1.018 175.400 176.300 0.197 0.000 1.185 94 D CA -1.563 52.561 54.000 0.207 0.000 0.886 94 D CB 1.728 42.643 40.800 0.191 0.000 1.148 94 D HN 0.311 nan 8.370 nan 0.000 0.483 95 P HA -0.189 nan 4.420 nan 0.000 0.219 95 P C 1.545 178.901 177.300 0.093 0.000 1.144 95 P CA 0.410 63.637 63.100 0.212 0.000 0.806 95 P CB 0.386 32.147 31.700 0.103 0.000 0.771 96 V N 0.383 120.275 119.914 -0.036 0.000 2.515 96 V HA -0.213 3.908 4.120 0.001 0.000 0.250 96 V C 1.922 177.611 176.094 -0.675 0.000 1.058 96 V CA 2.113 64.258 62.300 -0.260 0.000 1.064 96 V CB -1.366 30.352 31.823 -0.176 0.000 0.675 96 V HN 0.088 nan 8.190 nan 0.000 0.461 97 N N -0.626 117.782 118.700 -0.486 0.000 2.381 97 N HA -0.073 4.668 4.740 0.001 0.000 0.182 97 N C 1.499 176.672 175.510 -0.562 0.000 1.025 97 N CA 1.208 53.888 53.050 -0.616 0.000 0.888 97 N CB -0.236 38.075 38.487 -0.294 0.000 0.965 97 N HN 0.511 nan 8.380 nan 0.000 0.438 98 F N 1.350 121.097 119.950 -0.339 0.000 2.216 98 F HA -0.077 4.452 4.527 0.002 0.000 0.300 98 F C 2.091 177.743 175.800 -0.247 0.000 1.085 98 F CA 1.003 58.859 58.000 -0.239 0.000 1.326 98 F CB -0.039 38.841 39.000 -0.200 0.000 1.027 98 F HN -0.055 nan 8.300 nan 0.000 0.497 99 K N -0.055 120.202 120.400 -0.238 0.000 2.002 99 K HA -0.158 4.163 4.320 0.001 0.000 0.209 99 K C 1.966 178.470 176.600 -0.160 0.000 1.048 99 K CA 1.824 57.977 56.287 -0.222 0.000 0.930 99 K CB -0.583 31.713 32.500 -0.340 0.000 0.714 99 K HN 0.198 nan 8.250 nan 0.000 0.438 100 F N 1.015 120.795 119.950 -0.284 0.000 2.120 100 F HA -0.275 4.254 4.527 0.002 0.000 0.300 100 F C 2.379 178.115 175.800 -0.106 0.000 1.095 100 F CA 0.553 58.270 58.000 -0.472 0.000 1.249 100 F CB -0.368 38.174 39.000 -0.764 0.000 0.995 100 F HN 0.026 nan 8.300 nan 0.000 0.480 101 L N 0.344 121.603 121.223 0.060 0.000 2.056 101 L HA -0.074 4.267 4.340 0.001 0.000 0.207 101 L C 2.605 179.541 176.870 0.110 0.000 1.078 101 L CA 1.643 56.510 54.840 0.044 0.000 0.749 101 L CB -0.882 41.131 42.059 -0.077 0.000 0.901 101 L HN 0.155 nan 8.230 nan 0.000 0.433 102 G N -1.818 107.049 108.800 0.111 0.000 2.422 102 G HA2 -0.365 3.595 3.960 0.001 0.000 0.218 102 G HA3 -0.365 3.595 3.960 0.001 0.000 0.218 102 G C 1.334 176.393 174.900 0.266 0.000 1.146 102 G CA 1.009 46.214 45.100 0.175 0.000 0.769 102 G HN 0.527 nan 8.290 nan 0.000 0.547 103 H N 0.240 119.398 119.070 0.147 0.000 2.293 103 H HA -0.089 4.468 4.556 0.001 0.000 0.300 103 H C 2.522 177.940 175.328 0.151 0.000 1.082 103 H CA 1.785 57.932 56.048 0.164 0.000 1.308 103 H CB -0.717 29.172 29.762 0.212 0.000 1.375 103 H HN 0.252 nan 8.280 nan 0.000 0.495 104 C N -0.054 119.319 119.300 0.121 0.000 2.429 104 C HA -0.106 4.355 4.460 0.001 0.000 0.277 104 C C 2.736 177.718 174.990 -0.013 0.000 1.262 104 C CA 0.976 59.988 59.018 -0.009 0.000 1.733 104 C CB -1.625 26.164 27.740 0.082 0.000 2.010 104 C HN 0.652 nan 8.230 nan 0.000 0.483 105 F N 1.369 121.275 119.950 -0.074 0.000 2.095 105 F HA -0.190 4.338 4.527 0.001 0.000 0.298 105 F C 2.137 177.838 175.800 -0.165 0.000 1.104 105 F CA 1.633 59.574 58.000 -0.098 0.000 1.232 105 F CB -0.239 38.746 39.000 -0.024 0.000 0.987 105 F HN 0.119 nan 8.300 nan 0.000 0.475 106 L N -0.730 120.436 121.223 -0.095 0.000 2.083 106 L HA -0.227 4.113 4.340 0.001 0.000 0.209 106 L C 2.315 178.975 176.870 -0.349 0.000 1.083 106 L CA 0.703 55.388 54.840 -0.259 0.000 0.752 106 L CB -0.819 41.158 42.059 -0.137 0.000 0.899 106 L HN 0.038 nan 8.230 nan 0.000 0.433 107 V N -0.751 118.971 119.914 -0.320 0.000 2.343 107 V HA -0.246 3.875 4.120 0.001 0.000 0.247 107 V C 2.406 178.290 176.094 -0.350 0.000 1.051 107 V CA 1.507 63.620 62.300 -0.311 0.000 1.036 107 V CB -0.072 31.572 31.823 -0.300 0.000 0.654 107 V HN 0.188 nan 8.190 nan 0.000 0.451 108 V N -0.462 119.192 119.914 -0.434 0.000 2.295 108 V HA -0.222 3.899 4.120 0.001 0.000 0.246 108 V C 2.409 178.027 176.094 -0.793 0.000 1.049 108 V CA 1.987 63.917 62.300 -0.616 0.000 1.024 108 V CB -0.364 31.092 31.823 -0.613 0.000 0.648 108 V HN 0.401 nan 8.190 nan 0.000 0.447 109 V N 0.304 119.742 119.914 -0.794 0.000 2.332 109 V HA -0.279 3.842 4.120 0.001 0.000 0.248 109 V C 2.710 178.568 176.094 -0.394 0.000 1.055 109 V CA 2.025 63.912 62.300 -0.688 0.000 1.038 109 V CB -1.166 30.233 31.823 -0.707 0.000 0.651 109 V HN 0.570 nan 8.190 nan 0.000 0.450 110 A N -0.147 122.468 122.820 -0.341 0.000 1.908 110 A HA -0.201 4.120 4.320 0.001 0.000 0.218 110 A C 2.181 179.678 177.584 -0.146 0.000 1.181 110 A CA 2.043 53.951 52.037 -0.215 0.000 0.627 110 A CB -0.540 18.338 19.000 -0.203 0.000 0.818 110 A HN 0.524 nan 8.150 nan 0.000 0.445 111 I N -1.500 118.973 120.570 -0.162 0.000 2.315 111 I HA -0.224 3.947 4.170 0.001 0.000 0.248 111 I C 2.231 178.412 176.117 0.107 0.000 1.117 111 I CA 1.421 62.703 61.300 -0.030 0.000 1.404 111 I CB -0.476 37.525 38.000 0.002 0.000 1.071 111 I HN 0.503 nan 8.210 nan 0.000 0.419 112 H N -1.507 117.439 119.070 -0.207 0.000 2.553 112 H HA 0.102 4.658 4.556 0.001 0.000 0.276 112 H C 0.224 175.456 175.328 -0.160 0.000 0.979 112 H CA 0.321 56.276 56.048 -0.155 0.000 1.268 112 H CB 0.549 30.219 29.762 -0.152 0.000 1.450 112 H HN 0.341 nan 8.280 nan 0.000 0.527 113 H N 0.088 119.097 119.070 -0.102 0.000 2.616 113 H HA 0.109 4.665 4.556 0.001 0.000 0.229 113 H C -1.846 173.420 175.328 -0.104 0.000 1.418 113 H CA -1.862 54.132 56.048 -0.090 0.000 1.248 113 H CB 0.628 30.334 29.762 -0.093 0.000 1.822 113 H HN 0.229 nan 8.280 nan 0.000 0.522 114 P HA -0.197 nan 4.420 nan 0.000 0.220 114 P C 1.219 178.506 177.300 -0.022 0.000 1.144 114 P CA 1.398 64.475 63.100 -0.038 0.000 0.800 114 P CB 0.469 32.142 31.700 -0.045 0.000 0.772 115 S N -0.618 115.077 115.700 -0.007 0.000 2.458 115 S HA 0.203 4.673 4.470 0.001 0.000 0.223 115 S C 2.192 176.800 174.600 0.013 0.000 1.019 115 S CA 0.505 58.706 58.200 0.000 0.000 0.937 115 S CB -0.902 62.297 63.200 -0.002 0.000 0.788 115 S HN 0.130 nan 8.310 nan 0.000 0.511 116 A N 0.864 123.702 122.820 0.031 0.000 2.067 116 A HA 0.372 4.692 4.320 0.001 0.000 0.217 116 A C 1.374 178.947 177.584 -0.018 0.000 1.156 116 A CA 0.422 52.472 52.037 0.022 0.000 0.683 116 A CB -0.372 18.656 19.000 0.047 0.000 0.808 116 A HN 0.464 nan 8.150 nan 0.000 0.455 117 L N 2.257 123.457 121.223 -0.037 0.000 2.865 117 L HA 0.223 4.564 4.340 0.001 0.000 0.233 117 L C 0.856 177.717 176.870 -0.015 0.000 1.320 117 L CA 0.107 54.911 54.840 -0.061 0.000 1.225 117 L CB -0.727 41.251 42.059 -0.135 0.000 1.542 117 L HN 0.342 nan 8.230 nan 0.000 0.432 118 T N -2.646 111.916 114.554 0.013 0.000 2.856 118 T HA 0.298 4.649 4.350 0.001 0.000 0.306 118 T C 1.598 176.343 174.700 0.075 0.000 1.062 118 T CA -0.006 62.115 62.100 0.035 0.000 1.083 118 T CB 1.122 70.008 68.868 0.030 0.000 0.984 118 T HN 0.406 nan 8.240 nan 0.000 0.542 119 A N 0.525 123.397 122.820 0.085 0.000 1.986 119 A HA -0.133 4.188 4.320 0.001 0.000 0.220 119 A C 2.333 179.977 177.584 0.100 0.000 1.171 119 A CA 2.027 54.133 52.037 0.116 0.000 0.640 119 A CB -1.098 17.942 19.000 0.066 0.000 0.811 119 A HN 1.025 nan 8.150 nan 0.000 0.451 120 E N -0.554 119.687 120.200 0.069 0.000 2.047 120 E HA -0.118 4.233 4.350 0.001 0.000 0.191 120 E C 1.971 178.618 176.600 0.078 0.000 0.987 120 E CA 1.333 57.767 56.400 0.057 0.000 0.799 120 E CB -0.117 29.608 29.700 0.041 0.000 0.752 120 E HN 0.367 nan 8.360 nan 0.000 0.449 121 V N 0.498 120.461 119.914 0.081 0.000 2.295 121 V HA -0.304 3.816 4.120 0.001 0.000 0.246 121 V C 2.229 178.411 176.094 0.146 0.000 1.049 121 V CA 2.326 64.678 62.300 0.086 0.000 1.024 121 V CB -0.783 31.070 31.823 0.050 0.000 0.648 121 V HN 0.468 nan 8.190 nan 0.000 0.447 122 H N 0.058 119.147 119.070 0.032 0.000 2.362 122 H HA -0.278 4.279 4.556 0.001 0.000 0.294 122 H C 2.193 177.560 175.328 0.066 0.000 1.113 122 H CA 1.587 57.661 56.048 0.045 0.000 1.253 122 H CB 0.114 29.896 29.762 0.032 0.000 1.363 122 H HN 0.460 nan 8.280 nan 0.000 0.494 123 A N -0.337 122.576 122.820 0.155 0.000 1.897 123 A HA -0.105 4.216 4.320 0.001 0.000 0.215 123 A C 2.567 180.222 177.584 0.118 0.000 1.181 123 A CA 1.331 53.411 52.037 0.072 0.000 0.620 123 A CB -0.496 18.516 19.000 0.020 0.000 0.821 123 A HN 0.456 nan 8.150 nan 0.000 0.443 124 S N -0.031 115.742 115.700 0.122 0.000 2.382 124 S HA -0.071 4.400 4.470 0.001 0.000 0.228 124 S C 1.820 176.534 174.600 0.190 0.000 1.027 124 S CA 1.206 59.482 58.200 0.127 0.000 0.991 124 S CB -0.387 62.870 63.200 0.094 0.000 0.823 124 S HN 0.490 nan 8.310 nan 0.000 0.469 125 L N 0.992 122.345 121.223 0.216 0.000 2.093 125 L HA -0.159 4.182 4.340 0.001 0.000 0.208 125 L C 2.343 179.412 176.870 0.332 0.000 1.085 125 L CA 1.552 56.571 54.840 0.299 0.000 0.755 125 L CB -0.481 41.734 42.059 0.260 0.000 0.904 125 L HN 0.316 nan 8.230 nan 0.000 0.435 126 D N -0.123 120.438 120.400 0.269 0.000 2.144 126 D HA -0.199 4.442 4.640 0.001 0.000 0.199 126 D C 2.119 178.514 176.300 0.158 0.000 0.984 126 D CA 1.227 55.357 54.000 0.216 0.000 0.834 126 D CB 0.235 41.142 40.800 0.178 0.000 0.955 126 D HN 0.139 nan 8.370 nan 0.000 0.465 127 K N -0.717 119.776 120.400 0.154 0.000 2.155 127 K HA -0.095 4.225 4.320 0.001 0.000 0.203 127 K C 1.938 178.617 176.600 0.131 0.000 1.052 127 K CA 0.516 56.870 56.287 0.111 0.000 0.948 127 K CB -0.234 32.326 32.500 0.101 0.000 0.728 127 K HN 0.213 nan 8.250 nan 0.000 0.448 128 F N 2.234 122.217 119.950 0.054 0.000 2.102 128 F HA -0.134 4.394 4.527 0.001 0.000 0.298 128 F C 1.782 177.594 175.800 0.021 0.000 1.105 128 F CA 1.297 59.322 58.000 0.041 0.000 1.239 128 F CB -0.282 38.769 39.000 0.085 0.000 0.991 128 F HN -0.152 nan 8.300 nan 0.000 0.474 129 L N -1.120 120.100 121.223 -0.006 0.000 2.056 129 L HA -0.257 4.084 4.340 0.001 0.000 0.207 129 L C 2.752 179.538 176.870 -0.139 0.000 1.078 129 L CA 1.190 55.963 54.840 -0.112 0.000 0.749 129 L CB -1.144 40.960 42.059 0.076 0.000 0.901 129 L HN 0.296 nan 8.230 nan 0.000 0.433 130 C N -0.147 119.110 119.300 -0.071 0.000 2.425 130 C HA -0.112 4.348 4.460 0.001 0.000 0.277 130 C C 3.132 178.027 174.990 -0.158 0.000 1.280 130 C CA 0.719 59.683 59.018 -0.090 0.000 1.744 130 C CB -0.731 26.984 27.740 -0.042 0.000 1.989 130 C HN 0.599 nan 8.230 nan 0.000 0.491 131 A N -0.395 122.320 122.820 -0.174 0.000 1.877 131 A HA -0.097 4.224 4.320 0.001 0.000 0.216 131 A C 2.289 179.694 177.584 -0.298 0.000 1.186 131 A CA 2.233 54.147 52.037 -0.205 0.000 0.620 131 A CB -0.852 18.043 19.000 -0.175 0.000 0.822 131 A HN 0.367 nan 8.150 nan 0.000 0.443 132 V N -0.053 119.606 119.914 -0.426 0.000 2.237 132 V HA -0.198 3.923 4.120 0.001 0.000 0.245 132 V C 2.873 178.728 176.094 -0.399 0.000 1.046 132 V CA 2.161 64.193 62.300 -0.447 0.000 1.007 132 V CB -1.518 29.962 31.823 -0.572 0.000 0.638 132 V HN 0.616 nan 8.190 nan 0.000 0.445 133 G N -1.031 107.542 108.800 -0.380 0.000 2.475 133 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 133 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 133 G C 1.658 176.174 174.900 -0.640 0.000 1.125 133 G CA 1.661 46.398 45.100 -0.604 0.000 0.755 133 G HN 0.475 nan 8.290 nan 0.000 0.565 134 T N 0.698 115.018 114.554 -0.389 0.000 2.595 134 T HA -0.144 4.206 4.350 0.001 0.000 0.264 134 T C 2.548 177.040 174.700 -0.346 0.000 1.058 134 T CA 1.467 63.381 62.100 -0.309 0.000 1.166 134 T CB -0.468 68.278 68.868 -0.204 0.000 0.863 134 T HN 0.042 nan 8.240 nan 0.000 0.415 135 V N 1.970 121.698 119.914 -0.311 0.000 2.324 135 V HA -0.140 3.981 4.120 0.001 0.000 0.250 135 V C 2.404 178.297 176.094 -0.336 0.000 1.060 135 V CA 1.284 63.414 62.300 -0.282 0.000 1.042 135 V CB -0.620 31.064 31.823 -0.232 0.000 0.650 135 V HN 0.432 nan 8.190 nan 0.000 0.450 136 L N 0.628 121.590 121.223 -0.435 0.000 2.549 136 L HA -0.052 4.288 4.340 0.001 0.000 0.229 136 L C 2.129 178.732 176.870 -0.445 0.000 1.158 136 L CA 2.361 56.940 54.840 -0.435 0.000 0.842 136 L CB -1.502 40.234 42.059 -0.539 0.000 0.952 136 L HN 0.746 nan 8.230 nan 0.000 0.452 137 T N -6.459 107.761 114.554 -0.558 0.000 2.966 137 T HA 0.197 4.548 4.350 0.001 0.000 0.254 137 T C 1.818 175.951 174.700 -0.946 0.000 0.961 137 T CA 0.476 62.226 62.100 -0.585 0.000 0.915 137 T CB 0.135 68.841 68.868 -0.271 0.000 1.186 137 T HN 0.035 nan 8.240 nan 0.000 0.505 138 A N 2.269 124.756 122.820 -0.555 0.000 2.171 138 A HA -0.249 4.072 4.320 0.001 0.000 0.223 138 A C 2.142 179.474 177.584 -0.420 0.000 1.166 138 A CA 2.352 54.150 52.037 -0.398 0.000 0.668 138 A CB -0.970 17.872 19.000 -0.263 0.000 0.807 138 A HN 0.473 nan 8.150 nan 0.000 0.475 139 K N -0.173 119.889 120.400 -0.564 0.000 2.207 139 K HA -0.216 4.104 4.320 0.001 0.000 0.208 139 K C 0.958 177.445 176.600 -0.190 0.000 1.046 139 K CA 2.055 58.131 56.287 -0.350 0.000 0.929 139 K CB -0.810 31.491 32.500 -0.332 0.000 0.720 139 K HN 0.763 nan 8.250 nan 0.000 0.463 140 Y N -0.720 119.553 120.300 -0.045 0.000 2.488 140 Y HA 0.191 4.742 4.550 0.001 0.000 0.319 140 Y C 0.671 176.545 175.900 -0.043 0.000 1.212 140 Y CA -0.819 57.258 58.100 -0.038 0.000 1.273 140 Y CB 0.140 38.578 38.460 -0.037 0.000 1.074 140 Y HN -0.139 nan 8.280 nan 0.000 0.503 141 R N 0.000 120.504 120.500 0.007 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 141 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535