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 3c5c_1_D DATA FIRST_RESID 19 DATA SEQUENCE LEVNLAILGR RGAGKSALTV KFLTKRFISE YDPNLEDTYS SEETVDHQPV DATA SEQUENCE HLRVMDTADL XXXRNCERYL NWAHAFLVVY SVDSRQSFDS SSSYLELLAL DATA SEQUENCE HAKETQRSIP ALLLGNKLDM AQYRQVTKAE GVALAGRFGC LFFEVSACLD DATA SEQUENCE FEHVQHVFHE AVREARR 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.806 176.870 -0.106 0.000 1.165 19 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 19 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 20 E N 1.471 121.608 120.200 -0.105 0.000 2.324 20 E HA 0.394 4.734 4.350 -0.016 0.000 0.271 20 E C -1.235 175.316 176.600 -0.082 0.000 1.028 20 E CA -0.148 56.242 56.400 -0.018 0.000 0.890 20 E CB 1.085 30.799 29.700 0.023 0.000 1.004 20 E HN 0.123 nan 8.360 nan 0.000 0.431 21 V N 5.141 125.036 119.914 -0.032 0.000 2.448 21 V HA 0.252 4.362 4.120 -0.016 0.000 0.295 21 V C -0.644 175.465 176.094 0.025 0.000 1.025 21 V CA -1.141 61.123 62.300 -0.061 0.000 0.859 21 V CB 1.699 33.472 31.823 -0.084 0.000 0.988 21 V HN 0.674 nan 8.190 nan 0.000 0.431 22 N N 4.828 123.561 118.700 0.055 0.000 2.439 22 N HA 0.442 5.172 4.740 -0.016 0.000 0.249 22 N C -0.860 174.403 175.510 -0.412 0.000 1.003 22 N CA -0.173 52.523 53.050 -0.591 0.000 0.942 22 N CB 1.770 39.196 38.487 -1.768 0.000 1.115 22 N HN 0.600 nan 8.380 nan 0.000 0.505 23 L N 1.602 122.771 121.223 -0.091 0.000 2.296 23 L HA 0.668 4.998 4.340 -0.016 0.000 0.286 23 L C -0.385 176.611 176.870 0.210 0.000 1.023 23 L CA -0.764 54.066 54.840 -0.016 0.000 0.812 23 L CB 1.101 43.181 42.059 0.035 0.000 1.223 23 L HN 0.443 nan 8.230 nan 0.000 0.421 24 A N 6.107 128.986 122.820 0.097 0.000 2.304 24 A HA 0.691 5.002 4.320 -0.016 0.000 0.323 24 A C -0.786 176.845 177.584 0.077 0.000 1.195 24 A CA -0.613 51.547 52.037 0.205 0.000 0.826 24 A CB 0.892 20.078 19.000 0.309 0.000 1.184 24 A HN 0.494 nan 8.150 nan 0.000 0.496 25 I N 3.390 123.966 120.570 0.009 0.000 2.339 25 I HA 0.451 4.611 4.170 -0.016 0.000 0.290 25 I C -0.100 175.900 176.117 -0.193 0.000 0.994 25 I CA -0.425 60.827 61.300 -0.080 0.000 1.191 25 I CB 0.271 38.243 38.000 -0.046 0.000 1.343 25 I HN 0.524 nan 8.210 nan 0.000 0.458 26 L N 4.502 125.540 121.223 -0.307 0.000 2.256 26 L HA 1.043 5.373 4.340 -0.016 0.000 0.261 26 L C 0.422 176.938 176.870 -0.589 0.000 1.022 26 L CA -0.802 53.675 54.840 -0.606 0.000 0.828 26 L CB 2.161 43.712 42.059 -0.848 0.000 1.374 26 L HN 0.789 nan 8.230 nan 0.000 0.436 27 G N 0.278 108.508 108.800 -0.949 0.000 2.340 27 G HA2 -0.022 3.929 3.960 -0.016 0.000 0.527 27 G HA3 -0.022 3.929 3.960 -0.016 0.000 0.527 27 G C -1.561 173.298 174.900 -0.068 0.000 1.381 27 G CA -0.993 43.866 45.100 -0.401 0.000 1.001 27 G HN 0.654 nan 8.290 nan 0.000 0.626 28 R N 0.379 120.967 120.500 0.145 0.000 2.623 28 R HA 0.331 4.661 4.340 -0.016 0.000 0.271 28 R C 1.288 177.651 176.300 0.106 0.000 1.043 28 R CA -0.255 55.949 56.100 0.174 0.000 1.083 28 R CB 0.370 30.773 30.300 0.170 0.000 0.974 28 R HN 0.723 nan 8.270 nan 0.000 0.436 29 R N 2.674 123.236 120.500 0.103 0.000 2.523 29 R HA -0.108 4.222 4.340 -0.016 0.000 0.281 29 R C 0.470 176.820 176.300 0.084 0.000 0.969 29 R CA 1.600 57.750 56.100 0.083 0.000 1.093 29 R CB -0.072 30.275 30.300 0.079 0.000 0.917 29 R HN 0.962 nan 8.270 nan 0.000 0.408 30 G N 2.140 110.988 108.800 0.081 0.000 2.195 30 G HA2 -0.356 3.595 3.960 -0.016 0.000 0.246 30 G HA3 -0.356 3.595 3.960 -0.016 0.000 0.246 30 G C 0.717 175.671 174.900 0.090 0.000 0.984 30 G CA 0.394 45.545 45.100 0.084 0.000 0.633 30 G HN 0.849 nan 8.290 nan 0.000 0.525 31 A N -0.033 122.839 122.820 0.087 0.000 2.014 31 A HA 0.509 4.819 4.320 -0.016 0.000 0.218 31 A C 2.522 180.143 177.584 0.061 0.000 1.163 31 A CA 2.375 54.463 52.037 0.086 0.000 0.652 31 A CB -0.397 18.656 19.000 0.088 0.000 0.808 31 A HN 2.506 nan 8.150 nan 0.000 0.449 32 G N -1.088 107.749 108.800 0.062 0.000 2.155 32 G HA2 -0.160 3.790 3.960 -0.016 0.000 0.135 32 G HA3 -0.160 3.790 3.960 -0.016 0.000 0.135 32 G C 0.627 175.549 174.900 0.037 0.000 1.023 32 G CA 0.450 45.591 45.100 0.069 0.000 0.688 32 G HN 0.413 nan 8.290 nan 0.000 0.499 33 K N 0.368 120.779 120.400 0.017 0.000 2.032 33 K HA -0.071 4.239 4.320 -0.016 0.000 0.209 33 K C 2.599 179.184 176.600 -0.024 0.000 1.048 33 K CA 1.851 58.132 56.287 -0.009 0.000 0.927 33 K CB -0.209 32.277 32.500 -0.024 0.000 0.712 33 K HN 0.329 nan 8.250 nan 0.000 0.441 34 S N 0.818 116.501 115.700 -0.027 0.000 2.383 34 S HA -0.094 4.367 4.470 -0.016 0.000 0.227 34 S C 2.145 176.612 174.600 -0.221 0.000 1.026 34 S CA 1.038 59.141 58.200 -0.163 0.000 0.981 34 S CB -0.191 62.975 63.200 -0.057 0.000 0.818 34 S HN 0.422 nan 8.310 nan 0.000 0.472 35 A N 1.526 124.317 122.820 -0.049 0.000 1.908 35 A HA -0.034 4.276 4.320 -0.016 0.000 0.218 35 A C 2.105 179.718 177.584 0.048 0.000 1.181 35 A CA 1.218 53.283 52.037 0.046 0.000 0.627 35 A CB -0.695 18.468 19.000 0.272 0.000 0.818 35 A HN 0.453 nan 8.150 nan 0.000 0.445 36 L N -1.002 120.248 121.223 0.045 0.000 2.109 36 L HA -0.108 4.223 4.340 -0.016 0.000 0.207 36 L C 2.763 179.675 176.870 0.070 0.000 1.086 36 L CA 1.555 56.450 54.840 0.090 0.000 0.760 36 L CB -0.704 41.426 42.059 0.119 0.000 0.910 36 L HN 0.353 nan 8.230 nan 0.000 0.437 37 T N -0.666 113.881 114.554 -0.012 0.000 2.708 37 T HA -0.148 4.192 4.350 -0.016 0.000 0.266 37 T C 1.948 176.485 174.700 -0.273 0.000 1.037 37 T CA 1.307 63.302 62.100 -0.174 0.000 1.146 37 T CB -0.212 68.469 68.868 -0.312 0.000 0.865 37 T HN 0.051 nan 8.240 nan 0.000 0.435 38 V N 1.385 121.107 119.914 -0.321 0.000 2.548 38 V HA -0.076 4.034 4.120 -0.016 0.000 0.249 38 V C 2.481 178.499 176.094 -0.127 0.000 1.055 38 V CA 1.312 63.433 62.300 -0.298 0.000 1.065 38 V CB -0.462 31.111 31.823 -0.416 0.000 0.681 38 V HN 0.282 nan 8.190 nan 0.000 0.462 39 K N 0.567 120.940 120.400 -0.044 0.000 2.057 39 K HA -0.161 4.149 4.320 -0.016 0.000 0.206 39 K C 1.913 178.559 176.600 0.077 0.000 1.050 39 K CA 1.660 57.979 56.287 0.053 0.000 0.935 39 K CB -0.691 31.860 32.500 0.086 0.000 0.715 39 K HN 0.352 nan 8.250 nan 0.000 0.439 40 F N 0.834 120.639 119.950 -0.243 0.000 2.102 40 F HA -0.087 4.430 4.527 -0.017 0.000 0.298 40 F C 1.568 177.297 175.800 -0.118 0.000 1.105 40 F CA 1.540 59.317 58.000 -0.372 0.000 1.239 40 F CB -0.290 38.006 39.000 -1.174 0.000 0.991 40 F HN -0.009 nan 8.300 nan 0.000 0.474 41 L N -0.404 120.654 121.223 -0.275 0.000 2.027 41 L HA -0.156 4.174 4.340 -0.016 0.000 0.206 41 L C 2.402 179.141 176.870 -0.218 0.000 1.074 41 L CA 1.913 56.584 54.840 -0.282 0.000 0.745 41 L CB -1.072 40.901 42.059 -0.143 0.000 0.898 41 L HN 0.371 nan 8.230 nan 0.000 0.433 42 T N -4.981 109.486 114.554 -0.145 0.000 3.023 42 T HA 0.141 4.481 4.350 -0.016 0.000 0.253 42 T C 0.926 175.543 174.700 -0.139 0.000 1.038 42 T CA -0.219 61.806 62.100 -0.126 0.000 0.962 42 T CB 0.191 69.012 68.868 -0.079 0.000 1.018 42 T HN 0.251 nan 8.240 nan 0.000 0.521 43 K N -0.707 119.629 120.400 -0.108 0.000 3.426 43 K HA -0.173 4.137 4.320 -0.016 0.000 0.315 43 K C 0.428 177.045 176.600 0.028 0.000 1.293 43 K CA 1.122 57.364 56.287 -0.075 0.000 0.955 43 K CB -2.276 30.000 32.500 -0.374 0.000 1.238 43 K HN 0.784 nan 8.250 nan 0.000 0.441 44 R N 1.048 121.567 120.500 0.033 0.000 2.686 44 R HA 0.588 4.919 4.340 -0.016 0.000 0.286 44 R C -1.082 175.292 176.300 0.122 0.000 0.969 44 R CA -0.499 55.641 56.100 0.067 0.000 0.898 44 R CB 0.624 30.933 30.300 0.016 0.000 1.183 44 R HN 0.206 nan 8.270 nan 0.000 0.456 45 F N 4.040 123.993 119.950 0.006 0.000 2.444 45 F HA 0.509 5.026 4.527 -0.016 0.000 0.360 45 F C -0.249 175.558 175.800 0.012 0.000 1.106 45 F CA -1.614 56.390 58.000 0.007 0.000 1.170 45 F CB 0.678 39.690 39.000 0.021 0.000 1.113 45 F HN 0.418 nan 8.300 nan 0.000 0.521 46 I N 7.049 127.337 120.570 -0.469 0.000 2.307 46 I HA 0.072 4.233 4.170 -0.016 0.000 0.289 46 I C 1.237 176.861 176.117 -0.822 0.000 1.021 46 I CA -0.043 60.973 61.300 -0.473 0.000 1.224 46 I CB 1.029 38.942 38.000 -0.145 0.000 1.376 46 I HN 0.782 nan 8.210 nan 0.000 0.470 47 S N 3.242 118.421 115.700 -0.869 0.000 2.436 47 S HA -0.081 4.379 4.470 -0.016 0.000 0.228 47 S C 1.128 175.605 174.600 -0.205 0.000 1.014 47 S CA 0.762 58.530 58.200 -0.720 0.000 0.950 47 S CB 0.072 63.078 63.200 -0.324 0.000 0.784 47 S HN 0.557 nan 8.310 nan 0.000 0.504 48 E N 0.087 120.214 120.200 -0.121 0.000 2.496 48 E HA 0.291 4.631 4.350 -0.016 0.000 0.202 48 E C -0.904 175.702 176.600 0.009 0.000 1.021 48 E CA -0.797 55.583 56.400 -0.033 0.000 1.015 48 E CB -0.614 29.062 29.700 -0.040 0.000 1.102 48 E HN 0.659 nan 8.360 nan 0.000 0.452 49 Y N 2.006 122.257 120.300 -0.082 0.000 2.544 49 Y HA 0.091 4.632 4.550 -0.015 0.000 0.330 49 Y C 0.665 176.557 175.900 -0.013 0.000 1.136 49 Y CA -0.423 57.648 58.100 -0.050 0.000 1.417 49 Y CB 0.384 38.812 38.460 -0.054 0.000 1.229 49 Y HN 0.114 nan 8.280 nan 0.000 0.532 50 D N 8.455 128.574 120.400 -0.468 0.000 3.659 50 D HA -0.136 4.494 4.640 -0.016 0.000 0.218 50 D C -1.809 174.441 176.300 -0.084 0.000 1.220 50 D CA -0.291 53.537 54.000 -0.287 0.000 0.803 50 D CB 0.972 41.537 40.800 -0.391 0.000 1.180 50 D HN 0.431 nan 8.370 nan 0.000 0.610 51 P HA -0.032 nan 4.420 nan 0.000 0.226 51 P C 0.613 177.942 177.300 0.048 0.000 1.153 51 P CA 0.582 63.709 63.100 0.045 0.000 0.777 51 P CB 0.342 32.063 31.700 0.035 0.000 0.794 52 N N -1.038 117.674 118.700 0.020 0.000 2.254 52 N HA 0.060 4.790 4.740 -0.016 0.000 0.190 52 N C 0.223 175.753 175.510 0.034 0.000 1.107 52 N CA -0.084 52.981 53.050 0.025 0.000 0.869 52 N CB 0.208 38.699 38.487 0.007 0.000 0.983 52 N HN 0.152 nan 8.380 nan 0.000 0.487 53 L N 2.060 123.306 121.223 0.038 0.000 2.278 53 L HA 0.231 4.561 4.340 -0.016 0.000 0.287 53 L C 0.158 177.114 176.870 0.143 0.000 1.072 53 L CA -0.181 54.697 54.840 0.064 0.000 0.819 53 L CB 0.433 42.506 42.059 0.022 0.000 1.176 53 L HN -0.008 nan 8.230 nan 0.000 0.435 54 E N 4.158 124.422 120.200 0.106 0.000 2.145 54 E HA 0.410 4.751 4.350 -0.016 0.000 0.270 54 E C -1.450 175.203 176.600 0.088 0.000 0.906 54 E CA -0.536 55.935 56.400 0.119 0.000 0.761 54 E CB 1.027 30.771 29.700 0.073 0.000 1.116 54 E HN 0.706 nan 8.360 nan 0.000 0.408 55 D N 1.950 122.437 120.400 0.144 0.000 2.596 55 D HA 0.331 4.962 4.640 -0.016 0.000 0.262 55 D C -1.359 174.964 176.300 0.039 0.000 1.210 55 D CA -0.410 53.582 54.000 -0.014 0.000 0.873 55 D CB 2.431 43.097 40.800 -0.223 0.000 1.408 55 D HN 0.342 nan 8.370 nan 0.000 0.441 56 T N 1.439 115.934 114.554 -0.097 0.000 2.795 56 T HA 0.480 4.821 4.350 -0.016 0.000 0.282 56 T C -0.677 173.981 174.700 -0.070 0.000 0.980 56 T CA -0.223 61.890 62.100 0.022 0.000 1.012 56 T CB 0.253 69.103 68.868 -0.030 0.000 0.936 56 T HN 0.119 nan 8.240 nan 0.000 0.457 57 Y N 0.831 121.191 120.300 0.100 0.000 2.409 57 Y HA 0.543 5.084 4.550 -0.016 0.000 0.339 57 Y C 0.701 176.670 175.900 0.115 0.000 1.033 57 Y CA -0.887 57.267 58.100 0.089 0.000 1.094 57 Y CB 1.827 40.330 38.460 0.072 0.000 1.210 57 Y HN 0.501 nan 8.280 nan 0.000 0.456 58 S N 1.832 117.649 115.700 0.195 0.000 2.482 58 S HA 0.738 5.199 4.470 -0.016 0.000 0.303 58 S C -0.993 173.668 174.600 0.100 0.000 1.091 58 S CA -0.855 57.432 58.200 0.144 0.000 1.057 58 S CB 1.372 64.627 63.200 0.091 0.000 1.031 58 S HN 0.664 nan 8.310 nan 0.000 0.485 59 S N 1.818 117.569 115.700 0.086 0.000 2.537 59 S HA 0.536 4.996 4.470 -0.016 0.000 0.270 59 S C -1.563 173.030 174.600 -0.013 0.000 1.142 59 S CA -1.034 57.180 58.200 0.024 0.000 0.870 59 S CB 1.377 64.596 63.200 0.033 0.000 1.112 59 S HN 0.577 nan 8.310 nan 0.000 0.466 60 E N 1.183 121.335 120.200 -0.080 0.000 2.146 60 E HA 0.438 4.778 4.350 -0.016 0.000 0.282 60 E C -0.538 176.047 176.600 -0.024 0.000 0.989 60 E CA -0.508 55.823 56.400 -0.115 0.000 0.799 60 E CB 0.809 30.390 29.700 -0.199 0.000 1.088 60 E HN 0.495 nan 8.360 nan 0.000 0.397 61 E N 1.589 121.809 120.200 0.034 0.000 2.320 61 E HA 0.441 4.781 4.350 -0.016 0.000 0.264 61 E C -0.783 175.827 176.600 0.018 0.000 0.923 61 E CA -0.775 55.662 56.400 0.061 0.000 0.796 61 E CB 2.172 31.962 29.700 0.150 0.000 1.262 61 E HN 0.254 nan 8.360 nan 0.000 0.428 62 T N 0.613 115.157 114.554 -0.017 0.000 2.812 62 T HA 0.465 4.805 4.350 -0.016 0.000 0.282 62 T C -0.613 173.958 174.700 -0.214 0.000 0.990 62 T CA -0.551 61.510 62.100 -0.066 0.000 0.960 62 T CB 1.076 69.928 68.868 -0.027 0.000 0.948 62 T HN 0.110 nan 8.240 nan 0.000 0.438 63 V N 3.244 123.010 119.914 -0.247 0.000 2.483 63 V HA 0.352 4.463 4.120 -0.016 0.000 0.297 63 V C -0.365 175.619 176.094 -0.183 0.000 1.027 63 V CA -0.984 61.107 62.300 -0.348 0.000 0.855 63 V CB 1.461 33.045 31.823 -0.399 0.000 0.995 63 V HN 0.973 nan 8.190 nan 0.000 0.424 64 D N 4.680 124.963 120.400 -0.195 0.000 2.699 64 D HA -0.201 4.430 4.640 -0.016 0.000 0.239 64 D C 0.824 177.098 176.300 -0.043 0.000 1.136 64 D CA 1.347 55.267 54.000 -0.133 0.000 0.668 64 D CB -0.959 39.843 40.800 0.002 0.000 1.060 64 D HN 1.054 nan 8.370 nan 0.000 0.429 65 H N -3.476 115.591 119.070 -0.005 0.000 3.415 65 H HA -0.186 4.373 4.556 0.005 0.000 0.213 65 H C 0.138 175.462 175.328 -0.006 0.000 1.091 65 H CA 1.478 57.527 56.048 0.001 0.000 1.182 65 H CB -1.042 28.724 29.762 0.007 0.000 1.160 65 H HN 0.442 nan 8.280 nan 0.000 0.319 66 Q N 1.183 121.008 119.800 0.040 0.000 2.309 66 Q HA 0.398 4.729 4.340 -0.016 0.000 0.264 66 Q C -2.315 173.685 176.000 -0.001 0.000 1.008 66 Q CA -1.818 53.998 55.803 0.022 0.000 0.853 66 Q CB 2.788 31.530 28.738 0.008 0.000 1.314 66 Q HN 0.118 nan 8.270 nan 0.000 0.448 67 P HA 0.247 nan 4.420 nan 0.000 0.274 67 P C -0.679 176.651 177.300 0.051 0.000 1.231 67 P CA -0.304 62.823 63.100 0.045 0.000 0.790 67 P CB 0.995 32.740 31.700 0.075 0.000 0.951 68 V N 2.684 122.656 119.914 0.097 0.000 2.711 68 V HA 0.152 4.263 4.120 -0.016 0.000 0.304 68 V C -0.591 175.645 176.094 0.236 0.000 1.097 68 V CA -0.600 61.769 62.300 0.114 0.000 0.906 68 V CB 1.327 33.171 31.823 0.035 0.000 1.015 68 V HN 0.515 nan 8.190 nan 0.000 0.427 69 H N 4.259 123.337 119.070 0.014 0.000 2.969 69 H HA 0.451 4.997 4.556 -0.017 0.000 0.269 69 H C -0.239 175.126 175.328 0.061 0.000 1.223 69 H CA -0.389 55.682 56.048 0.039 0.000 1.400 69 H CB 0.685 30.466 29.762 0.032 0.000 1.500 69 H HN 0.435 nan 8.280 nan 0.000 0.486 70 L N 4.110 125.436 121.223 0.170 0.000 2.305 70 L HA 0.357 4.688 4.340 -0.016 0.000 0.281 70 L C -0.343 176.653 176.870 0.209 0.000 1.085 70 L CA -0.323 54.626 54.840 0.182 0.000 0.813 70 L CB 0.410 42.612 42.059 0.238 0.000 1.157 70 L HN 0.406 nan 8.230 nan 0.000 0.436 71 R N 5.005 125.639 120.500 0.223 0.000 2.388 71 R HA 0.491 4.821 4.340 -0.016 0.000 0.314 71 R C -1.443 175.102 176.300 0.407 0.000 0.959 71 R CA -0.677 55.617 56.100 0.325 0.000 0.851 71 R CB 1.342 31.885 30.300 0.405 0.000 1.168 71 R HN 0.404 nan 8.270 nan 0.000 0.472 72 V N 4.358 124.509 119.914 0.395 0.000 2.328 72 V HA 0.367 4.477 4.120 -0.016 0.000 0.278 72 V C 0.594 176.917 176.094 0.381 0.000 1.021 72 V CA -0.619 61.905 62.300 0.374 0.000 0.838 72 V CB 1.585 33.583 31.823 0.292 0.000 0.999 72 V HN 0.657 nan 8.190 nan 0.000 0.447 73 M N 4.433 124.235 119.600 0.336 0.000 2.135 73 M HA 0.320 4.791 4.480 -0.016 0.000 0.345 73 M C -0.285 176.094 176.300 0.132 0.000 1.340 73 M CA -0.405 54.972 55.300 0.128 0.000 1.162 73 M CB 0.264 32.756 32.600 -0.179 0.000 1.570 73 M HN 0.706 nan 8.290 nan 0.000 0.454 74 D N 4.677 125.185 120.400 0.180 0.000 2.422 74 D HA 0.124 4.755 4.640 -0.016 0.000 0.227 74 D C -0.068 176.291 176.300 0.097 0.000 1.190 74 D CA -0.003 54.065 54.000 0.113 0.000 0.905 74 D CB 0.682 41.544 40.800 0.104 0.000 1.034 74 D HN 0.634 nan 8.370 nan 0.000 0.507 75 T N 0.244 114.814 114.554 0.027 0.000 2.828 75 T HA 0.558 4.899 4.350 -0.016 0.000 0.290 75 T C 0.485 175.212 174.700 0.045 0.000 1.019 75 T CA -0.728 61.390 62.100 0.031 0.000 1.031 75 T CB 1.744 70.599 68.868 -0.023 0.000 1.001 75 T HN 0.289 nan 8.240 nan 0.000 0.531 76 A N 1.440 124.303 122.820 0.071 0.000 2.992 76 A HA 0.415 4.725 4.320 -0.016 0.000 0.263 76 A C -0.228 177.407 177.584 0.085 0.000 0.928 76 A CA -0.751 51.332 52.037 0.076 0.000 1.061 76 A CB -0.153 18.897 19.000 0.084 0.000 1.173 76 A HN 0.789 nan 8.150 nan 0.000 0.482 77 D N 0.736 121.200 120.400 0.107 0.000 2.449 77 D HA 0.311 4.941 4.640 -0.016 0.000 0.236 77 D C 0.539 176.906 176.300 0.113 0.000 1.149 77 D CA 0.763 54.846 54.000 0.138 0.000 0.878 77 D CB 0.883 41.824 40.800 0.234 0.000 1.198 77 D HN 0.413 nan 8.370 nan 0.000 0.446 83 N N -1.472 117.201 118.700 -0.046 0.000 2.716 83 N HA -0.213 4.517 4.740 -0.016 0.000 0.250 83 N C 1.313 176.697 175.510 -0.211 0.000 1.033 83 N CA 1.783 54.779 53.050 -0.089 0.000 0.727 83 N CB -2.563 35.892 38.487 -0.053 0.000 0.950 83 N HN 1.642 nan 8.380 nan 0.000 0.541 84 C N -0.989 118.142 119.300 -0.281 0.000 2.432 84 C HA -0.027 4.423 4.460 -0.016 0.000 0.280 84 C C 2.436 176.942 174.990 -0.808 0.000 1.353 84 C CA 1.053 59.669 59.018 -0.669 0.000 1.766 84 C CB -0.748 26.772 27.740 -0.366 0.000 1.924 84 C HN 0.852 nan 8.230 nan 0.000 0.509 85 E N 1.188 121.147 120.200 -0.402 0.000 2.209 85 E HA -0.210 4.131 4.350 -0.016 0.000 0.196 85 E C 2.279 178.747 176.600 -0.220 0.000 0.993 85 E CA 0.908 57.147 56.400 -0.267 0.000 0.819 85 E CB -0.407 29.223 29.700 -0.117 0.000 0.745 85 E HN 0.734 nan 8.360 nan 0.000 0.477 86 R N 0.172 120.513 120.500 -0.265 0.000 2.193 86 R HA -0.186 4.145 4.340 -0.016 0.000 0.229 86 R C 1.550 177.827 176.300 -0.038 0.000 1.110 86 R CA 1.746 57.760 56.100 -0.144 0.000 0.988 86 R CB -0.505 29.719 30.300 -0.127 0.000 0.871 86 R HN 0.511 nan 8.270 nan 0.000 0.458 87 Y N -2.161 118.191 120.300 0.088 0.000 2.581 87 Y HA 0.362 4.903 4.550 -0.016 0.000 0.271 87 Y C 1.928 178.053 175.900 0.375 0.000 1.100 87 Y CA -0.700 57.560 58.100 0.266 0.000 1.281 87 Y CB -0.173 38.468 38.460 0.303 0.000 1.237 87 Y HN -0.197 nan 8.280 nan 0.000 0.514 88 L N 1.229 122.549 121.223 0.161 0.000 2.127 88 L HA -0.162 4.169 4.340 -0.016 0.000 0.211 88 L C 1.143 178.115 176.870 0.171 0.000 1.089 88 L CA 1.479 56.349 54.840 0.051 0.000 0.757 88 L CB -0.329 41.305 42.059 -0.709 0.000 0.899 88 L HN 0.391 nan 8.230 nan 0.000 0.434 89 N N -2.218 116.586 118.700 0.174 0.000 2.236 89 N HA -0.057 4.673 4.740 -0.016 0.000 0.196 89 N C 1.169 176.801 175.510 0.203 0.000 1.114 89 N CA 0.203 53.388 53.050 0.224 0.000 0.859 89 N CB 0.425 39.024 38.487 0.187 0.000 0.982 89 N HN 0.406 nan 8.380 nan 0.000 0.493 90 W N 1.658 122.969 121.300 0.018 0.000 2.728 90 W HA 0.433 5.084 4.660 -0.015 0.000 0.270 90 W C 0.441 176.829 176.519 -0.219 0.000 1.150 90 W CA 0.205 57.513 57.345 -0.063 0.000 1.518 90 W CB -0.009 29.450 29.460 -0.002 0.000 1.069 90 W HN -0.167 nan 8.180 nan 0.000 0.590 91 A N 0.516 123.259 122.820 -0.128 0.000 2.388 91 A HA 0.185 4.495 4.320 -0.016 0.000 0.257 91 A C 0.092 177.263 177.584 -0.688 0.000 1.095 91 A CA 0.108 51.777 52.037 -0.612 0.000 0.791 91 A CB 0.107 18.667 19.000 -0.733 0.000 1.029 91 A HN 0.518 nan 8.150 nan 0.000 0.489 92 H N 0.835 119.605 119.070 -0.500 0.000 2.497 92 H HA 0.428 4.975 4.556 -0.015 0.000 0.282 92 H C 0.725 175.870 175.328 -0.305 0.000 1.003 92 H CA 1.134 56.986 56.048 -0.327 0.000 1.307 92 H CB 0.389 29.984 29.762 -0.278 0.000 1.437 92 H HN 0.812 nan 8.280 nan 0.000 0.544 93 A N 0.088 122.705 122.820 -0.338 0.000 2.594 93 A HA 0.542 4.853 4.320 -0.016 0.000 0.295 93 A C -1.802 175.480 177.584 -0.503 0.000 1.071 93 A CA -0.665 51.197 52.037 -0.291 0.000 0.685 93 A CB 1.012 19.939 19.000 -0.122 0.000 1.285 93 A HN 0.079 nan 8.150 nan 0.000 0.405 94 F N 0.370 120.307 119.950 -0.022 0.000 2.495 94 F HA 0.651 5.169 4.527 -0.015 0.000 0.327 94 F C -0.109 175.625 175.800 -0.111 0.000 1.103 94 F CA -0.566 57.398 58.000 -0.059 0.000 0.949 94 F CB 2.011 40.983 39.000 -0.047 0.000 1.142 94 F HN 0.370 nan 8.300 nan 0.000 0.457 95 L N 3.958 125.186 121.223 0.009 0.000 2.287 95 L HA 0.629 4.960 4.340 -0.016 0.000 0.287 95 L C -0.903 175.917 176.870 -0.084 0.000 1.022 95 L CA -0.951 53.827 54.840 -0.103 0.000 0.814 95 L CB 1.523 43.402 42.059 -0.301 0.000 1.217 95 L HN 0.285 nan 8.230 nan 0.000 0.420 96 V N 4.532 124.414 119.914 -0.055 0.000 2.347 96 V HA 0.361 4.471 4.120 -0.016 0.000 0.280 96 V C 0.083 176.171 176.094 -0.011 0.000 1.021 96 V CA -0.593 61.662 62.300 -0.075 0.000 0.847 96 V CB 1.906 33.703 31.823 -0.045 0.000 0.990 96 V HN 0.438 nan 8.190 nan 0.000 0.444 97 V N 6.448 126.335 119.914 -0.045 0.000 2.435 97 V HA 0.565 4.676 4.120 -0.016 0.000 0.290 97 V C -0.482 175.681 176.094 0.115 0.000 1.030 97 V CA -0.688 61.601 62.300 -0.017 0.000 0.881 97 V CB 1.172 32.956 31.823 -0.066 0.000 0.983 97 V HN 0.860 nan 8.190 nan 0.000 0.445 98 Y N 1.820 122.185 120.300 0.109 0.000 2.630 98 Y HA 0.864 5.405 4.550 -0.016 0.000 0.337 98 Y C 0.123 176.106 175.900 0.139 0.000 1.051 98 Y CA -1.268 56.923 58.100 0.152 0.000 1.121 98 Y CB 1.584 40.201 38.460 0.263 0.000 1.299 98 Y HN 0.553 nan 8.280 nan 0.000 0.498 99 S N 0.526 116.388 115.700 0.269 0.000 2.451 99 S HA 0.351 4.812 4.470 -0.016 0.000 0.301 99 S C 0.689 175.470 174.600 0.301 0.000 1.116 99 S CA -0.225 58.063 58.200 0.148 0.000 1.093 99 S CB 1.191 64.465 63.200 0.123 0.000 1.017 99 S HN 1.430 nan 8.310 nan 0.000 0.482 100 V N -0.526 119.494 119.914 0.177 0.000 2.867 100 V HA -0.086 4.024 4.120 -0.016 0.000 0.260 100 V C 1.362 177.552 176.094 0.160 0.000 1.099 100 V CA 1.824 64.263 62.300 0.231 0.000 1.122 100 V CB -1.042 30.861 31.823 0.133 0.000 0.708 100 V HN 0.961 nan 8.190 nan 0.000 0.490 101 D N 0.248 120.734 120.400 0.144 0.000 2.325 101 D HA 0.131 4.761 4.640 -0.016 0.000 0.225 101 D C 0.754 177.126 176.300 0.121 0.000 1.096 101 D CA 0.615 54.690 54.000 0.125 0.000 0.844 101 D CB 0.324 41.199 40.800 0.125 0.000 0.925 101 D HN 0.517 nan 8.370 nan 0.000 0.513 102 S N 0.025 115.817 115.700 0.153 0.000 2.746 102 S HA 0.335 4.796 4.470 -0.016 0.000 0.273 102 S C 0.573 175.274 174.600 0.170 0.000 1.172 102 S CA -0.743 57.546 58.200 0.148 0.000 1.116 102 S CB 1.396 64.689 63.200 0.154 0.000 1.057 102 S HN -0.019 nan 8.310 nan 0.000 0.483 103 R N 3.614 124.188 120.500 0.123 0.000 2.105 103 R HA -0.061 4.270 4.340 -0.016 0.000 0.239 103 R C 1.836 178.233 176.300 0.163 0.000 1.135 103 R CA 2.187 58.368 56.100 0.136 0.000 0.967 103 R CB -0.469 29.884 30.300 0.089 0.000 0.861 103 R HN 0.792 nan 8.270 nan 0.000 0.442 104 Q N -0.586 119.290 119.800 0.127 0.000 2.079 104 Q HA -0.123 4.207 4.340 -0.016 0.000 0.200 104 Q C 2.051 178.128 176.000 0.128 0.000 0.974 104 Q CA 2.009 57.876 55.803 0.107 0.000 0.840 104 Q CB -0.105 28.685 28.738 0.086 0.000 0.898 104 Q HN 0.578 nan 8.270 nan 0.000 0.430 105 S N 0.002 115.807 115.700 0.176 0.000 2.402 105 S HA -0.162 4.299 4.470 -0.016 0.000 0.229 105 S C 1.737 176.484 174.600 0.245 0.000 1.021 105 S CA 0.769 59.099 58.200 0.218 0.000 0.974 105 S CB -0.458 62.899 63.200 0.261 0.000 0.800 105 S HN 0.403 nan 8.310 nan 0.000 0.484 106 F N 3.213 123.182 119.950 0.031 0.000 2.113 106 F HA 0.013 4.530 4.527 -0.016 0.000 0.297 106 F C 1.810 177.533 175.800 -0.128 0.000 1.103 106 F CA 1.693 59.562 58.000 -0.218 0.000 1.248 106 F CB -0.637 38.141 39.000 -0.371 0.000 0.999 106 F HN 0.092 nan 8.300 nan 0.000 0.475 107 D N -0.214 120.135 120.400 -0.085 0.000 2.133 107 D HA -0.174 4.456 4.640 -0.016 0.000 0.195 107 D C 2.452 178.671 176.300 -0.136 0.000 0.997 107 D CA 1.680 55.590 54.000 -0.151 0.000 0.840 107 D CB -0.526 40.259 40.800 -0.025 0.000 0.947 107 D HN 0.263 nan 8.370 nan 0.000 0.452 108 S N 0.117 115.795 115.700 -0.037 0.000 2.402 108 S HA -0.130 4.330 4.470 -0.016 0.000 0.229 108 S C 2.145 176.777 174.600 0.053 0.000 1.021 108 S CA 1.135 59.337 58.200 0.003 0.000 0.974 108 S CB -0.131 63.138 63.200 0.116 0.000 0.800 108 S HN 0.419 nan 8.310 nan 0.000 0.484 109 S N 2.376 118.097 115.700 0.036 0.000 2.370 109 S HA -0.160 4.300 4.470 -0.016 0.000 0.226 109 S C 2.062 176.594 174.600 -0.112 0.000 1.033 109 S CA 1.637 59.867 58.200 0.050 0.000 1.011 109 S CB -0.836 62.410 63.200 0.076 0.000 0.852 109 S HN 0.622 nan 8.310 nan 0.000 0.457 110 S N 1.712 117.258 115.700 -0.256 0.000 2.382 110 S HA -0.079 4.381 4.470 -0.016 0.000 0.228 110 S C 2.013 176.467 174.600 -0.244 0.000 1.027 110 S CA 1.285 59.325 58.200 -0.265 0.000 0.991 110 S CB -1.117 61.967 63.200 -0.194 0.000 0.823 110 S HN 0.530 nan 8.310 nan 0.000 0.469 111 S N 1.020 116.601 115.700 -0.198 0.000 2.359 111 S HA -0.043 4.418 4.470 -0.016 0.000 0.224 111 S C 1.602 176.030 174.600 -0.287 0.000 1.035 111 S CA 1.513 59.571 58.200 -0.237 0.000 1.018 111 S CB -0.647 62.373 63.200 -0.300 0.000 0.876 111 S HN 0.655 nan 8.310 nan 0.000 0.448 112 Y N 1.710 121.896 120.300 -0.190 0.000 2.145 112 Y HA -0.012 4.529 4.550 -0.016 0.000 0.286 112 Y C 2.172 177.878 175.900 -0.322 0.000 1.145 112 Y CA 0.735 58.710 58.100 -0.207 0.000 1.148 112 Y CB -0.629 37.720 38.460 -0.185 0.000 0.981 112 Y HN 0.147 nan 8.280 nan 0.000 0.507 113 L N -0.311 120.712 121.223 -0.334 0.000 2.079 113 L HA -0.247 4.083 4.340 -0.016 0.000 0.210 113 L C 2.177 178.592 176.870 -0.758 0.000 1.081 113 L CA 1.542 55.937 54.840 -0.740 0.000 0.752 113 L CB -0.518 40.735 42.059 -1.342 0.000 0.896 113 L HN 0.288 nan 8.230 nan 0.000 0.433 114 E N -0.005 119.894 120.200 -0.501 0.000 2.051 114 E HA -0.260 4.081 4.350 -0.016 0.000 0.192 114 E C 2.120 178.703 176.600 -0.027 0.000 0.991 114 E CA 1.097 57.471 56.400 -0.043 0.000 0.799 114 E CB -0.183 29.540 29.700 0.040 0.000 0.748 114 E HN 0.258 nan 8.360 nan 0.000 0.449 115 L N 1.001 122.174 121.223 -0.084 0.000 2.012 115 L HA -0.217 4.114 4.340 -0.016 0.000 0.210 115 L C 2.067 178.924 176.870 -0.021 0.000 1.073 115 L CA 1.592 56.407 54.840 -0.043 0.000 0.748 115 L CB -0.231 41.800 42.059 -0.047 0.000 0.891 115 L HN 0.138 nan 8.230 nan 0.000 0.431 116 L N -0.991 120.174 121.223 -0.096 0.000 2.046 116 L HA -0.197 4.133 4.340 -0.016 0.000 0.208 116 L C 2.729 179.622 176.870 0.038 0.000 1.077 116 L CA 1.152 55.928 54.840 -0.107 0.000 0.747 116 L CB -1.121 40.774 42.059 -0.273 0.000 0.896 116 L HN 0.389 nan 8.230 nan 0.000 0.432 117 A N 0.339 123.193 122.820 0.058 0.000 1.873 117 A HA -0.269 4.042 4.320 -0.016 0.000 0.218 117 A C 2.235 179.886 177.584 0.111 0.000 1.193 117 A CA 2.035 54.156 52.037 0.139 0.000 0.629 117 A CB -0.883 18.273 19.000 0.260 0.000 0.826 117 A HN 0.318 nan 8.150 nan 0.000 0.447 118 L N -0.908 120.374 121.223 0.098 0.000 2.042 118 L HA -0.188 4.142 4.340 -0.016 0.000 0.210 118 L C 2.320 179.247 176.870 0.095 0.000 1.076 118 L CA 2.881 57.770 54.840 0.081 0.000 0.749 118 L CB -1.003 41.096 42.059 0.067 0.000 0.893 118 L HN 0.632 nan 8.230 nan 0.000 0.432 119 H N -0.659 118.425 119.070 0.024 0.000 2.321 119 H HA -0.057 4.489 4.556 -0.016 0.000 0.300 119 H C 2.103 177.461 175.328 0.050 0.000 1.087 119 H CA 1.745 57.813 56.048 0.033 0.000 1.319 119 H CB -0.152 29.632 29.762 0.036 0.000 1.379 119 H HN 0.429 nan 8.280 nan 0.000 0.501 120 A N 0.645 123.523 122.820 0.096 0.000 1.865 120 A HA -0.226 4.085 4.320 -0.016 0.000 0.217 120 A C 2.561 180.143 177.584 -0.004 0.000 1.191 120 A CA 2.992 55.057 52.037 0.047 0.000 0.623 120 A CB -1.358 17.703 19.000 0.101 0.000 0.826 120 A HN 0.604 nan 8.150 nan 0.000 0.444 121 K N -0.051 120.357 120.400 0.014 0.000 2.097 121 K HA -0.149 4.162 4.320 -0.016 0.000 0.206 121 K C 1.790 178.373 176.600 -0.028 0.000 1.049 121 K CA 1.880 58.168 56.287 0.002 0.000 0.933 121 K CB -0.754 31.757 32.500 0.018 0.000 0.717 121 K HN 0.779 nan 8.250 nan 0.000 0.442 122 E N -0.301 119.864 120.200 -0.058 0.000 2.107 122 E HA -0.085 4.255 4.350 -0.016 0.000 0.191 122 E C 2.112 178.641 176.600 -0.119 0.000 0.982 122 E CA 1.666 58.019 56.400 -0.080 0.000 0.809 122 E CB 0.195 29.849 29.700 -0.078 0.000 0.756 122 E HN 0.785 nan 8.360 nan 0.000 0.459 123 T N -2.874 111.559 114.554 -0.201 0.000 3.010 123 T HA 0.063 4.403 4.350 -0.016 0.000 0.257 123 T C 0.710 175.353 174.700 -0.095 0.000 1.020 123 T CA -0.263 61.723 62.100 -0.190 0.000 0.938 123 T CB 0.628 69.272 68.868 -0.374 0.000 1.049 123 T HN -0.089 nan 8.240 nan 0.000 0.522 124 Q N -0.162 119.600 119.800 -0.064 0.000 2.362 124 Q HA -0.196 4.135 4.340 -0.016 0.000 0.220 124 Q C 0.283 176.286 176.000 0.006 0.000 0.713 124 Q CA 0.846 56.639 55.803 -0.017 0.000 1.345 124 Q CB -1.578 27.154 28.738 -0.009 0.000 1.570 124 Q HN 0.729 nan 8.270 nan 0.000 0.701 125 R N 1.434 121.935 120.500 0.002 0.000 2.291 125 R HA 0.344 4.674 4.340 -0.016 0.000 0.333 125 R C 0.122 176.485 176.300 0.104 0.000 1.082 125 R CA 1.002 57.141 56.100 0.064 0.000 0.948 125 R CB 0.162 30.526 30.300 0.107 0.000 1.009 125 R HN 0.283 nan 8.270 nan 0.000 0.460 126 S N 6.056 121.810 115.700 0.091 0.000 2.409 126 S HA 0.354 4.814 4.470 -0.016 0.000 0.308 126 S C -0.014 174.658 174.600 0.120 0.000 1.080 126 S CA -0.567 57.691 58.200 0.098 0.000 1.081 126 S CB 0.096 63.337 63.200 0.068 0.000 1.009 126 S HN 0.601 nan 8.310 nan 0.000 0.502 127 I N 5.056 125.730 120.570 0.174 0.000 2.447 127 I HA 0.355 4.515 4.170 -0.016 0.000 0.287 127 I C -2.148 174.101 176.117 0.219 0.000 1.023 127 I CA -2.053 59.364 61.300 0.196 0.000 1.083 127 I CB 2.355 40.541 38.000 0.310 0.000 1.245 127 I HN 0.396 nan 8.210 nan 0.000 0.434 128 P HA 0.353 nan 4.420 nan 0.000 0.272 128 P C -1.032 176.385 177.300 0.195 0.000 1.223 128 P CA -0.322 62.862 63.100 0.140 0.000 0.784 128 P CB 1.231 32.979 31.700 0.080 0.000 0.923 129 A N 1.870 124.792 122.820 0.171 0.000 2.414 129 A HA 0.648 4.959 4.320 -0.016 0.000 0.306 129 A C -1.349 176.306 177.584 0.118 0.000 1.054 129 A CA -0.603 51.536 52.037 0.171 0.000 0.724 129 A CB 0.955 20.045 19.000 0.150 0.000 1.267 129 A HN 0.389 nan 8.150 nan 0.000 0.418 130 L N 1.492 122.771 121.223 0.093 0.000 2.322 130 L HA 0.568 4.898 4.340 -0.016 0.000 0.281 130 L C -0.551 176.382 176.870 0.106 0.000 1.014 130 L CA -0.392 54.510 54.840 0.104 0.000 0.815 130 L CB 1.649 43.752 42.059 0.074 0.000 1.247 130 L HN 0.686 nan 8.230 nan 0.000 0.421 131 L N 4.752 126.087 121.223 0.187 0.000 2.275 131 L HA 0.554 4.884 4.340 -0.016 0.000 0.288 131 L C -1.078 175.934 176.870 0.237 0.000 1.046 131 L CA 0.065 55.070 54.840 0.275 0.000 0.805 131 L CB 0.688 43.017 42.059 0.450 0.000 1.193 131 L HN 0.427 nan 8.230 nan 0.000 0.426 132 L N 5.503 126.780 121.223 0.090 0.000 2.319 132 L HA 0.521 4.852 4.340 -0.016 0.000 0.281 132 L C 0.632 177.294 176.870 -0.347 0.000 1.005 132 L CA -0.668 54.109 54.840 -0.104 0.000 0.828 132 L CB 1.572 43.544 42.059 -0.144 0.000 1.227 132 L HN 0.782 nan 8.230 nan 0.000 0.415 133 G N 1.804 110.326 108.800 -0.463 0.000 2.530 133 G HA2 0.133 4.084 3.960 -0.016 0.000 0.313 133 G HA3 0.133 4.084 3.960 -0.016 0.000 0.313 133 G C -0.204 174.464 174.900 -0.387 0.000 0.971 133 G CA -0.238 44.357 45.100 -0.842 0.000 1.237 133 G HN 0.561 nan 8.290 nan 0.000 0.446 134 N N 1.316 119.813 118.700 -0.338 0.000 2.408 134 N HA 0.229 4.960 4.740 -0.016 0.000 0.260 134 N C 0.738 176.206 175.510 -0.071 0.000 1.242 134 N CA -0.405 52.560 53.050 -0.143 0.000 0.959 134 N CB 0.402 38.832 38.487 -0.095 0.000 1.201 134 N HN 0.514 nan 8.380 nan 0.000 0.511 135 K N -0.068 120.313 120.400 -0.033 0.000 3.167 135 K HA -0.186 4.124 4.320 -0.016 0.000 0.272 135 K C 0.515 177.114 176.600 -0.001 0.000 1.137 135 K CA 0.198 56.478 56.287 -0.012 0.000 0.800 135 K CB -1.812 30.700 32.500 0.020 0.000 1.253 135 K HN 0.386 nan 8.250 nan 0.000 0.497 136 L N 2.442 123.656 121.223 -0.015 0.000 2.081 136 L HA -0.211 4.119 4.340 -0.016 0.000 0.212 136 L C 2.251 179.112 176.870 -0.015 0.000 1.080 136 L CA 2.644 57.475 54.840 -0.015 0.000 0.754 136 L CB -0.394 41.644 42.059 -0.035 0.000 0.893 136 L HN 0.446 nan 8.230 nan 0.000 0.433 137 D N -1.441 118.944 120.400 -0.025 0.000 2.311 137 D HA -0.241 4.389 4.640 -0.016 0.000 0.212 137 D C 1.329 177.647 176.300 0.031 0.000 0.972 137 D CA 0.883 54.871 54.000 -0.020 0.000 0.887 137 D CB -0.231 40.538 40.800 -0.051 0.000 0.915 137 D HN 0.386 nan 8.370 nan 0.000 0.497 138 M N 0.401 120.038 119.600 0.062 0.000 2.549 138 M HA 0.288 4.758 4.480 -0.016 0.000 0.273 138 M C 1.551 177.938 176.300 0.145 0.000 1.213 138 M CA -0.287 55.113 55.300 0.167 0.000 0.976 138 M CB 0.402 33.093 32.600 0.151 0.000 1.457 138 M HN 0.056 nan 8.290 nan 0.000 0.485 139 A N 0.240 123.085 122.820 0.040 0.000 2.121 139 A HA -0.060 4.251 4.320 -0.016 0.000 0.218 139 A C 2.152 179.685 177.584 -0.084 0.000 1.154 139 A CA 1.838 53.872 52.037 -0.006 0.000 0.679 139 A CB -0.534 18.455 19.000 -0.018 0.000 0.795 139 A HN 0.593 nan 8.150 nan 0.000 0.458 140 Q N -1.746 117.931 119.800 -0.206 0.000 2.482 140 Q HA 0.072 4.402 4.340 -0.016 0.000 0.209 140 Q C 0.624 176.196 176.000 -0.714 0.000 0.961 140 Q CA 0.981 56.505 55.803 -0.465 0.000 0.945 140 Q CB -0.943 27.424 28.738 -0.619 0.000 1.012 140 Q HN 0.873 nan 8.270 nan 0.000 0.515 141 Y N -0.789 119.514 120.300 0.006 0.000 2.698 141 Y HA 0.321 4.862 4.550 -0.016 0.000 0.261 141 Y C 0.401 176.310 175.900 0.015 0.000 1.104 141 Y CA -1.148 56.959 58.100 0.011 0.000 1.145 141 Y CB 0.265 38.733 38.460 0.014 0.000 1.191 141 Y HN 0.250 nan 8.280 nan 0.000 0.564 142 R N 1.350 121.894 120.500 0.073 0.000 2.442 142 R HA 0.079 4.410 4.340 -0.016 0.000 0.291 142 R C 0.561 176.888 176.300 0.044 0.000 1.069 142 R CA 0.476 56.609 56.100 0.055 0.000 1.022 142 R CB 0.690 30.999 30.300 0.014 0.000 0.976 142 R HN 0.515 nan 8.270 nan 0.000 0.443 143 Q N 2.071 121.897 119.800 0.043 0.000 2.392 143 Q HA 0.147 4.477 4.340 -0.016 0.000 0.219 143 Q C -0.446 175.521 176.000 -0.054 0.000 0.895 143 Q CA 0.261 56.072 55.803 0.014 0.000 0.929 143 Q CB 1.270 30.032 28.738 0.041 0.000 1.077 143 Q HN 0.361 nan 8.270 nan 0.000 0.532 144 V N 1.772 121.637 119.914 -0.081 0.000 2.487 144 V HA 0.241 4.351 4.120 -0.016 0.000 0.298 144 V C 0.202 176.214 176.094 -0.138 0.000 1.028 144 V CA -0.882 61.272 62.300 -0.245 0.000 0.860 144 V CB 1.507 33.067 31.823 -0.439 0.000 0.991 144 V HN 0.216 nan 8.190 nan 0.000 0.427 145 T N 1.112 115.571 114.554 -0.158 0.000 2.868 145 T HA 0.182 4.523 4.350 -0.016 0.000 0.292 145 T C 1.320 176.001 174.700 -0.032 0.000 1.028 145 T CA 0.001 62.059 62.100 -0.069 0.000 1.059 145 T CB 1.321 70.152 68.868 -0.063 0.000 0.991 145 T HN 0.691 nan 8.240 nan 0.000 0.531 146 K N 0.801 121.233 120.400 0.054 0.000 2.097 146 K HA 0.001 4.311 4.320 -0.016 0.000 0.206 146 K C 2.731 179.348 176.600 0.028 0.000 1.049 146 K CA 1.035 57.415 56.287 0.155 0.000 0.933 146 K CB -1.847 30.771 32.500 0.197 0.000 0.717 146 K HN 0.900 nan 8.250 nan 0.000 0.442 147 A N 1.583 124.394 122.820 -0.015 0.000 1.940 147 A HA -0.224 4.086 4.320 -0.016 0.000 0.219 147 A C 2.330 179.849 177.584 -0.108 0.000 1.176 147 A CA 1.920 53.924 52.037 -0.054 0.000 0.631 147 A CB -0.602 18.378 19.000 -0.035 0.000 0.814 147 A HN 0.693 nan 8.150 nan 0.000 0.446 148 E N -0.905 119.216 120.200 -0.132 0.000 2.106 148 E HA -0.095 4.246 4.350 -0.016 0.000 0.192 148 E C 2.175 178.706 176.600 -0.114 0.000 0.984 148 E CA 0.649 56.964 56.400 -0.141 0.000 0.806 148 E CB -0.327 29.172 29.700 -0.335 0.000 0.750 148 E HN 0.630 nan 8.360 nan 0.000 0.458 149 G N 0.931 109.567 108.800 -0.274 0.000 2.421 149 G HA2 -0.245 3.705 3.960 -0.016 0.000 0.216 149 G HA3 -0.245 3.705 3.960 -0.016 0.000 0.216 149 G C 1.734 176.017 174.900 -1.030 0.000 1.171 149 G CA 0.843 45.569 45.100 -0.624 0.000 0.775 149 G HN 0.120 nan 8.290 nan 0.000 0.543 150 V N 1.726 121.129 119.914 -0.851 0.000 2.287 150 V HA -0.179 3.931 4.120 -0.016 0.000 0.248 150 V C 3.356 179.321 176.094 -0.216 0.000 1.053 150 V CA 2.181 64.217 62.300 -0.441 0.000 1.027 150 V CB -1.063 30.661 31.823 -0.165 0.000 0.646 150 V HN 0.489 nan 8.190 nan 0.000 0.447 151 A N -0.132 122.601 122.820 -0.145 0.000 1.883 151 A HA -0.218 4.092 4.320 -0.016 0.000 0.217 151 A C 2.186 179.746 177.584 -0.041 0.000 1.186 151 A CA 2.211 54.207 52.037 -0.067 0.000 0.624 151 A CB -0.669 18.310 19.000 -0.035 0.000 0.822 151 A HN 0.451 nan 8.150 nan 0.000 0.444 152 L N -0.052 121.164 121.223 -0.011 0.000 2.012 152 L HA -0.125 4.206 4.340 -0.016 0.000 0.210 152 L C 2.691 179.620 176.870 0.100 0.000 1.073 152 L CA 2.392 57.257 54.840 0.042 0.000 0.748 152 L CB -1.002 41.067 42.059 0.017 0.000 0.891 152 L HN 0.369 nan 8.230 nan 0.000 0.431 153 A N -0.493 122.342 122.820 0.025 0.000 1.948 153 A HA -0.172 4.139 4.320 -0.016 0.000 0.220 153 A C 2.354 179.985 177.584 0.078 0.000 1.177 153 A CA 1.814 53.902 52.037 0.084 0.000 0.636 153 A CB -1.671 17.350 19.000 0.035 0.000 0.815 153 A HN 0.576 nan 8.150 nan 0.000 0.449 154 G N -0.932 107.872 108.800 0.007 0.000 2.432 154 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.219 154 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.219 154 G C 1.726 176.585 174.900 -0.069 0.000 1.135 154 G CA 0.888 45.975 45.100 -0.021 0.000 0.767 154 G HN 0.580 nan 8.290 nan 0.000 0.550 155 R N -0.903 119.522 120.500 -0.125 0.000 2.120 155 R HA 0.017 4.347 4.340 -0.016 0.000 0.234 155 R C 1.384 177.327 176.300 -0.595 0.000 1.123 155 R CA 1.096 56.960 56.100 -0.393 0.000 0.975 155 R CB -0.212 29.759 30.300 -0.547 0.000 0.866 155 R HN 0.486 nan 8.270 nan 0.000 0.446 156 F N -1.467 118.473 119.950 -0.016 0.000 2.706 156 F HA 0.336 4.854 4.527 -0.016 0.000 0.313 156 F C 1.138 176.946 175.800 0.013 0.000 1.096 156 F CA 0.117 58.116 58.000 -0.001 0.000 1.219 156 F CB 1.135 40.135 39.000 0.000 0.000 1.051 156 F HN 0.057 nan 8.300 nan 0.000 0.568 157 G N 1.612 110.484 108.800 0.119 0.000 2.246 157 G HA2 -0.295 3.656 3.960 -0.016 0.000 0.273 157 G HA3 -0.295 3.656 3.960 -0.016 0.000 0.273 157 G C 0.102 175.066 174.900 0.107 0.000 1.055 157 G CA 0.099 45.250 45.100 0.085 0.000 0.851 157 G HN 0.597 nan 8.290 nan 0.000 0.500 158 C N -1.080 118.298 119.300 0.130 0.000 2.595 158 C HA 0.893 5.344 4.460 -0.016 0.000 0.338 158 C C 1.071 176.121 174.990 0.100 0.000 1.219 158 C CA -1.898 57.194 59.018 0.124 0.000 1.811 158 C CB 1.136 28.963 27.740 0.146 0.000 2.313 158 C HN 0.503 nan 8.230 nan 0.000 0.499 159 L N 1.384 122.656 121.223 0.081 0.000 2.473 159 L HA 0.409 4.739 4.340 -0.016 0.000 0.268 159 L C -0.165 176.729 176.870 0.039 0.000 1.215 159 L CA 0.199 55.044 54.840 0.008 0.000 0.823 159 L CB 0.346 42.420 42.059 0.025 0.000 1.099 159 L HN 0.784 nan 8.230 nan 0.000 0.483 160 F N 1.679 121.396 119.950 -0.389 0.000 2.574 160 F HA 0.623 5.141 4.527 -0.015 0.000 0.313 160 F C -1.446 173.965 175.800 -0.649 0.000 1.130 160 F CA -0.869 56.951 58.000 -0.300 0.000 0.936 160 F CB 1.363 40.300 39.000 -0.106 0.000 1.219 160 F HN 0.081 nan 8.300 nan 0.000 0.445 161 F N 3.103 122.518 119.950 -0.892 0.000 2.591 161 F HA 0.431 4.948 4.527 -0.016 0.000 0.309 161 F C -0.530 174.733 175.800 -0.894 0.000 1.098 161 F CA -0.843 56.702 58.000 -0.757 0.000 0.937 161 F CB 2.149 40.956 39.000 -0.321 0.000 1.250 161 F HN 0.354 nan 8.300 nan 0.000 0.447 162 E N 2.352 122.302 120.200 -0.417 0.000 2.197 162 E HA 0.627 4.968 4.350 -0.016 0.000 0.281 162 E C -0.924 175.644 176.600 -0.053 0.000 0.995 162 E CA -0.673 55.592 56.400 -0.225 0.000 0.808 162 E CB 2.306 31.941 29.700 -0.108 0.000 1.093 162 E HN 0.483 nan 8.360 nan 0.000 0.394 163 V N -0.618 119.276 119.914 -0.033 0.000 3.182 163 V HA 0.809 4.920 4.120 -0.016 0.000 0.308 163 V C -0.760 175.398 176.094 0.107 0.000 1.240 163 V CA -0.762 61.606 62.300 0.113 0.000 1.063 163 V CB 2.128 33.953 31.823 0.002 0.000 1.076 163 V HN 0.528 nan 8.190 nan 0.000 0.446 164 S N -0.071 115.795 115.700 0.277 0.000 2.546 164 S HA 0.745 5.205 4.470 -0.016 0.000 0.272 164 S C 0.506 175.131 174.600 0.042 0.000 1.140 164 S CA 0.096 58.352 58.200 0.094 0.000 0.920 164 S CB 1.729 64.953 63.200 0.040 0.000 1.083 164 S HN 2.029 nan 8.310 nan 0.000 0.476 165 A N 2.181 124.975 122.820 -0.044 0.000 2.206 165 A HA 0.141 4.451 4.320 -0.016 0.000 0.211 165 A C 1.365 178.854 177.584 -0.159 0.000 1.158 165 A CA 0.872 52.894 52.037 -0.025 0.000 0.761 165 A CB -1.066 18.007 19.000 0.121 0.000 0.801 165 A HN 1.411 nan 8.150 nan 0.000 0.473 166 C N -2.020 117.078 119.300 -0.337 0.000 2.741 166 C HA 0.772 5.223 4.460 -0.016 0.000 0.267 166 C C 0.582 175.493 174.990 -0.132 0.000 1.549 166 C CA -1.049 57.734 59.018 -0.392 0.000 1.772 166 C CB -1.965 25.248 27.740 -0.878 0.000 2.962 166 C HN 0.343 nan 8.230 nan 0.000 0.514 167 L N 0.717 121.941 121.223 0.003 0.000 2.818 167 L HA 0.555 4.886 4.340 -0.016 0.000 0.230 167 L C 0.252 177.202 176.870 0.135 0.000 2.013 167 L CA -0.696 54.174 54.840 0.050 0.000 2.420 167 L CB -0.053 42.004 42.059 -0.004 0.000 2.612 167 L HN 0.226 nan 8.230 nan 0.000 0.595 168 D N -0.441 120.062 120.400 0.172 0.000 2.357 168 D HA -0.071 4.560 4.640 -0.016 0.000 0.242 168 D C 0.613 177.050 176.300 0.228 0.000 1.153 168 D CA -0.063 54.052 54.000 0.191 0.000 0.918 168 D CB 0.937 41.821 40.800 0.140 0.000 1.181 168 D HN 0.411 nan 8.370 nan 0.000 0.435 169 F N 0.988 120.965 119.950 0.044 0.000 2.186 169 F HA -0.073 4.443 4.527 -0.018 0.000 0.299 169 F C 1.819 177.601 175.800 -0.030 0.000 1.090 169 F CA 1.236 59.224 58.000 -0.019 0.000 1.307 169 F CB 0.088 39.060 39.000 -0.047 0.000 1.019 169 F HN 0.313 nan 8.300 nan 0.000 0.489 170 E N -0.154 120.028 120.200 -0.029 0.000 2.110 170 E HA -0.234 4.106 4.350 -0.016 0.000 0.193 170 E C 2.237 178.724 176.600 -0.189 0.000 0.988 170 E CA 1.606 57.931 56.400 -0.125 0.000 0.804 170 E CB -0.701 29.037 29.700 0.063 0.000 0.745 170 E HN 0.693 nan 8.360 nan 0.000 0.458 171 H N -0.296 118.669 119.070 -0.175 0.000 2.428 171 H HA 0.027 4.573 4.556 -0.017 0.000 0.296 171 H C 1.877 177.095 175.328 -0.183 0.000 1.062 171 H CA 1.351 57.310 56.048 -0.148 0.000 1.350 171 H CB -0.567 29.130 29.762 -0.108 0.000 1.403 171 H HN 0.055 nan 8.280 nan 0.000 0.533 172 V N 1.739 121.153 119.914 -0.832 0.000 2.307 172 V HA -0.257 3.854 4.120 -0.016 0.000 0.245 172 V C 2.999 178.905 176.094 -0.314 0.000 1.045 172 V CA 2.047 64.011 62.300 -0.560 0.000 1.024 172 V CB -0.828 30.718 31.823 -0.462 0.000 0.651 172 V HN 0.405 nan 8.190 nan 0.000 0.449 173 Q N -0.453 118.988 119.800 -0.599 0.000 2.112 173 Q HA -0.316 4.014 4.340 -0.016 0.000 0.206 173 Q C 2.360 178.077 176.000 -0.472 0.000 0.987 173 Q CA 2.264 57.744 55.803 -0.539 0.000 0.858 173 Q CB -0.356 27.820 28.738 -0.938 0.000 0.905 173 Q HN 0.830 nan 8.270 nan 0.000 0.420 174 H N -0.103 118.708 119.070 -0.432 0.000 2.319 174 H HA -0.135 4.411 4.556 -0.017 0.000 0.299 174 H C 2.041 177.150 175.328 -0.365 0.000 1.092 174 H CA 2.060 57.909 56.048 -0.331 0.000 1.302 174 H CB 0.067 29.663 29.762 -0.276 0.000 1.373 174 H HN 0.326 nan 8.280 nan 0.000 0.497 175 V N -1.462 118.079 119.914 -0.622 0.000 2.427 175 V HA -0.172 3.938 4.120 -0.016 0.000 0.248 175 V C 2.242 177.976 176.094 -0.600 0.000 1.051 175 V CA 1.566 63.388 62.300 -0.796 0.000 1.048 175 V CB -1.406 29.980 31.823 -0.729 0.000 0.666 175 V HN 0.167 nan 8.190 nan 0.000 0.456 176 F N 0.658 120.290 119.950 -0.529 0.000 2.171 176 F HA -0.037 4.479 4.527 -0.017 0.000 0.300 176 F C 2.611 178.269 175.800 -0.238 0.000 1.090 176 F CA 2.177 59.856 58.000 -0.535 0.000 1.293 176 F CB -0.588 37.726 39.000 -1.144 0.000 1.013 176 F HN 0.239 nan 8.300 nan 0.000 0.486 177 H N -0.735 118.243 119.070 -0.153 0.000 2.395 177 H HA -0.093 4.453 4.556 -0.016 0.000 0.299 177 H C 2.045 177.265 175.328 -0.180 0.000 1.070 177 H CA 1.322 57.306 56.048 -0.107 0.000 1.356 177 H CB -0.516 29.221 29.762 -0.041 0.000 1.401 177 H HN 0.132 nan 8.280 nan 0.000 0.524 178 E N 0.790 120.858 120.200 -0.220 0.000 2.085 178 E HA -0.109 4.231 4.350 -0.016 0.000 0.194 178 E C 2.317 178.845 176.600 -0.121 0.000 0.994 178 E CA 1.207 57.470 56.400 -0.228 0.000 0.801 178 E CB -0.297 29.143 29.700 -0.434 0.000 0.743 178 E HN 0.405 nan 8.360 nan 0.000 0.453 179 A N -0.182 122.540 122.820 -0.163 0.000 1.933 179 A HA -0.152 4.158 4.320 -0.016 0.000 0.218 179 A C 2.487 180.022 177.584 -0.081 0.000 1.175 179 A CA 1.645 53.608 52.037 -0.124 0.000 0.628 179 A CB -0.683 18.195 19.000 -0.203 0.000 0.814 179 A HN 0.195 nan 8.150 nan 0.000 0.444 180 V N -0.129 119.744 119.914 -0.068 0.000 2.307 180 V HA -0.259 3.852 4.120 -0.016 0.000 0.245 180 V C 2.601 178.660 176.094 -0.059 0.000 1.045 180 V CA 2.160 64.423 62.300 -0.061 0.000 1.024 180 V CB -0.816 30.973 31.823 -0.056 0.000 0.651 180 V HN 0.531 nan 8.190 nan 0.000 0.449 181 R N -0.171 120.301 120.500 -0.045 0.000 2.096 181 R HA -0.196 4.135 4.340 -0.016 0.000 0.240 181 R C 2.364 178.655 176.300 -0.016 0.000 1.139 181 R CA 1.754 57.840 56.100 -0.025 0.000 0.952 181 R CB -0.391 29.907 30.300 -0.003 0.000 0.854 181 R HN 0.513 nan 8.270 nan 0.000 0.436 182 E N 0.349 120.542 120.200 -0.012 0.000 2.077 182 E HA -0.170 4.171 4.350 -0.016 0.000 0.193 182 E C 2.002 178.596 176.600 -0.009 0.000 0.989 182 E CA 1.402 57.804 56.400 0.003 0.000 0.800 182 E CB -0.246 29.463 29.700 0.014 0.000 0.746 182 E HN 0.373 nan 8.360 nan 0.000 0.452 183 A N 1.286 124.086 122.820 -0.034 0.000 1.933 183 A HA -0.172 4.138 4.320 -0.016 0.000 0.218 183 A C 2.472 180.013 177.584 -0.072 0.000 1.175 183 A CA 2.516 54.522 52.037 -0.052 0.000 0.628 183 A CB -0.684 18.267 19.000 -0.083 0.000 0.814 183 A HN 0.298 nan 8.150 nan 0.000 0.444 184 R N -0.918 119.541 120.500 -0.069 0.000 2.161 184 R HA 0.305 4.635 4.340 -0.016 0.000 0.213 184 R C 1.710 177.988 176.300 -0.036 0.000 1.055 184 R CA 1.677 57.737 56.100 -0.066 0.000 0.996 184 R CB -1.462 28.801 30.300 -0.062 0.000 0.901 184 R HN 0.877 nan 8.270 nan 0.000 0.456 185 R N 0.000 120.489 120.500 -0.018 0.000 2.786 185 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 185 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 185 R CB 0.000 30.306 30.300 0.011 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535