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 3hfa_1_I DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.309 176.300 0.015 0.000 1.140 9 M CA 0.000 55.304 55.300 0.007 0.000 0.988 9 M CB 0.000 32.603 32.600 0.005 0.000 1.302 10 E N 1.726 121.938 120.200 0.019 0.000 2.077 10 E HA -0.138 4.228 4.350 0.027 0.000 0.193 10 E C 2.031 178.649 176.600 0.030 0.000 0.989 10 E CA 2.246 58.663 56.400 0.028 0.000 0.800 10 E CB 0.059 29.774 29.700 0.025 0.000 0.746 10 E HN 0.690 nan 8.360 nan 0.000 0.452 11 Q N -0.669 119.143 119.800 0.020 0.000 2.119 11 Q HA -0.153 4.203 4.340 0.027 0.000 0.201 11 Q C 2.074 178.082 176.000 0.012 0.000 0.972 11 Q CA 1.315 57.129 55.803 0.018 0.000 0.847 11 Q CB -0.135 28.610 28.738 0.011 0.000 0.903 11 Q HN 0.355 nan 8.270 nan 0.000 0.433 12 A N 0.587 123.407 122.820 0.001 0.000 1.902 12 A HA -0.192 4.145 4.320 0.027 0.000 0.217 12 A C 1.990 179.558 177.584 -0.026 0.000 1.181 12 A CA 1.396 53.422 52.037 -0.019 0.000 0.623 12 A CB -0.400 18.583 19.000 -0.029 0.000 0.818 12 A HN 0.325 nan 8.150 nan 0.000 0.443 13 M N -0.759 118.844 119.600 0.005 0.000 2.159 13 M HA -0.088 4.408 4.480 0.027 0.000 0.263 13 M C 2.197 178.566 176.300 0.115 0.000 1.063 13 M CA 1.581 56.910 55.300 0.049 0.000 1.110 13 M CB -1.224 31.442 32.600 0.110 0.000 1.374 13 M HN 0.584 nan 8.290 nan 0.000 0.411 14 R N 0.593 121.144 120.500 0.086 0.000 2.081 14 R HA -0.165 4.191 4.340 0.027 0.000 0.235 14 R C 1.853 178.197 176.300 0.073 0.000 1.131 14 R CA 1.692 57.847 56.100 0.091 0.000 0.960 14 R CB -0.083 30.252 30.300 0.059 0.000 0.856 14 R HN 0.451 nan 8.270 nan 0.000 0.436 15 E N -0.216 120.005 120.200 0.034 0.000 2.072 15 E HA -0.156 4.210 4.350 0.027 0.000 0.191 15 E C 2.257 178.856 176.600 -0.002 0.000 0.985 15 E CA 1.151 57.557 56.400 0.010 0.000 0.801 15 E CB 0.057 29.752 29.700 -0.009 0.000 0.750 15 E HN 0.357 nan 8.360 nan 0.000 0.452 16 R N 0.275 120.757 120.500 -0.030 0.000 2.081 16 R HA -0.091 4.265 4.340 0.027 0.000 0.235 16 R C 2.611 178.962 176.300 0.086 0.000 1.131 16 R CA 1.319 57.366 56.100 -0.088 0.000 0.960 16 R CB -0.453 29.611 30.300 -0.393 0.000 0.856 16 R HN 0.016 nan 8.270 nan 0.000 0.436 17 S N 0.721 116.592 115.700 0.284 0.000 2.370 17 S HA -0.207 4.279 4.470 0.027 0.000 0.226 17 S C 1.915 176.520 174.600 0.010 0.000 1.033 17 S CA 1.606 60.006 58.200 0.333 0.000 1.011 17 S CB -0.076 63.374 63.200 0.416 0.000 0.852 17 S HN 0.240 nan 8.310 nan 0.000 0.457 18 E N 1.134 121.354 120.200 0.035 0.000 2.051 18 E HA -0.075 4.292 4.350 0.027 0.000 0.192 18 E C 2.018 178.586 176.600 -0.054 0.000 0.991 18 E CA 1.337 57.734 56.400 -0.005 0.000 0.799 18 E CB -0.650 29.059 29.700 0.014 0.000 0.748 18 E HN 0.580 nan 8.360 nan 0.000 0.449 19 L N -0.325 120.867 121.223 -0.051 0.000 2.012 19 L HA -0.208 4.148 4.340 0.027 0.000 0.210 19 L C 2.228 179.037 176.870 -0.103 0.000 1.073 19 L CA 1.925 56.731 54.840 -0.057 0.000 0.748 19 L CB -0.439 41.596 42.059 -0.041 0.000 0.891 19 L HN 0.251 nan 8.230 nan 0.000 0.431 20 A N -0.295 122.407 122.820 -0.197 0.000 1.873 20 A HA -0.247 4.089 4.320 0.027 0.000 0.215 20 A C 2.429 179.799 177.584 -0.356 0.000 1.186 20 A CA 1.714 53.553 52.037 -0.331 0.000 0.616 20 A CB -0.674 17.927 19.000 -0.665 0.000 0.823 20 A HN 0.488 nan 8.150 nan 0.000 0.442 21 R N -0.151 120.097 120.500 -0.420 0.000 2.091 21 R HA -0.162 4.194 4.340 0.027 0.000 0.238 21 R C 2.175 178.443 176.300 -0.053 0.000 1.136 21 R CA 1.945 57.951 56.100 -0.157 0.000 0.959 21 R CB -0.225 30.049 30.300 -0.043 0.000 0.856 21 R HN 0.540 nan 8.270 nan 0.000 0.437 22 K N -1.075 119.292 120.400 -0.056 0.000 2.026 22 K HA -0.082 4.254 4.320 0.027 0.000 0.208 22 K C 2.070 178.664 176.600 -0.010 0.000 1.048 22 K CA 1.349 57.624 56.287 -0.020 0.000 0.929 22 K CB -0.308 32.181 32.500 -0.018 0.000 0.713 22 K HN 0.327 nan 8.250 nan 0.000 0.439 23 G N 1.567 110.354 108.800 -0.021 0.000 2.440 23 G HA2 -0.240 3.736 3.960 0.027 0.000 0.218 23 G HA3 -0.240 3.736 3.960 0.027 0.000 0.218 23 G C 1.515 176.430 174.900 0.026 0.000 1.154 23 G CA 0.831 45.932 45.100 0.001 0.000 0.767 23 G HN 0.147 nan 8.290 nan 0.000 0.552 24 I N 1.378 121.965 120.570 0.028 0.000 2.252 24 I HA -0.133 4.053 4.170 0.027 0.000 0.245 24 I C 3.248 179.395 176.117 0.050 0.000 1.102 24 I CA 0.938 62.273 61.300 0.059 0.000 1.385 24 I CB -0.244 37.808 38.000 0.086 0.000 1.064 24 I HN 0.229 nan 8.210 nan 0.000 0.414 25 A N 0.445 123.288 122.820 0.038 0.000 2.070 25 A HA -0.209 4.127 4.320 0.027 0.000 0.220 25 A C 2.387 179.989 177.584 0.030 0.000 1.159 25 A CA 1.398 53.456 52.037 0.034 0.000 0.656 25 A CB -0.622 18.395 19.000 0.028 0.000 0.800 25 A HN 0.370 nan 8.150 nan 0.000 0.453 26 R N -0.992 119.525 120.500 0.029 0.000 2.297 26 R HA 0.312 4.668 4.340 0.027 0.000 0.197 26 R C 0.759 177.081 176.300 0.037 0.000 0.943 26 R CA 0.548 56.664 56.100 0.027 0.000 1.038 26 R CB -0.118 30.195 30.300 0.021 0.000 0.957 26 R HN 0.489 nan 8.270 nan 0.000 0.484 27 A N 0.802 123.651 122.820 0.048 0.000 2.242 27 A HA 0.363 4.699 4.320 0.027 0.000 0.304 27 A C -0.559 177.056 177.584 0.052 0.000 1.100 27 A CA -0.533 51.543 52.037 0.064 0.000 0.860 27 A CB 0.623 19.680 19.000 0.095 0.000 1.168 27 A HN 0.187 nan 8.150 nan 0.000 0.503 28 K N 0.388 120.824 120.400 0.059 0.000 2.168 28 K HA 0.399 4.736 4.320 0.027 0.000 0.258 28 K C -0.174 176.444 176.600 0.030 0.000 1.010 28 K CA -0.073 56.239 56.287 0.043 0.000 0.929 28 K CB 0.752 33.280 32.500 0.047 0.000 0.998 28 K HN 0.595 nan 8.250 nan 0.000 0.479 29 S N 0.612 116.323 115.700 0.019 0.000 2.646 29 S HA 0.473 4.959 4.470 0.027 0.000 0.276 29 S C -0.611 173.990 174.600 0.002 0.000 1.222 29 S CA -0.883 57.322 58.200 0.009 0.000 1.014 29 S CB 1.314 64.519 63.200 0.008 0.000 0.991 29 S HN 0.295 nan 8.310 nan 0.000 0.533 30 V N 1.926 121.838 119.914 -0.004 0.000 2.888 30 V HA 0.669 4.805 4.120 0.027 0.000 0.309 30 V C -0.631 175.474 176.094 0.019 0.000 1.114 30 V CA -0.876 61.425 62.300 0.002 0.000 0.940 30 V CB 1.763 33.564 31.823 -0.037 0.000 1.021 30 V HN 0.771 nan 8.190 nan 0.000 0.426 31 V N 0.519 120.456 119.914 0.039 0.000 2.823 31 V HA 1.070 5.206 4.120 0.027 0.000 0.312 31 V C -0.240 175.894 176.094 0.066 0.000 1.072 31 V CA -0.748 61.575 62.300 0.038 0.000 0.937 31 V CB 1.825 33.640 31.823 -0.014 0.000 1.013 31 V HN 1.447 nan 8.190 nan 0.000 0.430 32 A N 4.292 127.137 122.820 0.041 0.000 2.356 32 A HA 0.943 5.279 4.320 0.027 0.000 0.310 32 A C -1.357 176.187 177.584 -0.067 0.000 1.075 32 A CA -0.568 51.425 52.037 -0.073 0.000 0.746 32 A CB 1.344 20.301 19.000 -0.072 0.000 1.221 32 A HN 0.989 nan 8.150 nan 0.000 0.443 33 L N 1.564 122.729 121.223 -0.097 0.000 2.385 33 L HA 0.731 5.087 4.340 0.027 0.000 0.273 33 L C 0.603 177.524 176.870 0.084 0.000 0.990 33 L CA -0.311 54.532 54.840 0.004 0.000 0.821 33 L CB 1.611 43.696 42.059 0.043 0.000 1.279 33 L HN 0.844 nan 8.230 nan 0.000 0.412 34 A N 2.575 125.474 122.820 0.131 0.000 2.407 34 A HA 0.642 4.979 4.320 0.027 0.000 0.248 34 A C -0.816 176.984 177.584 0.360 0.000 1.082 34 A CA 0.146 52.287 52.037 0.173 0.000 0.785 34 A CB 0.116 19.208 19.000 0.153 0.000 1.020 34 A HN 0.824 nan 8.150 nan 0.000 0.489 35 Y N -2.811 117.542 120.300 0.089 0.000 2.853 35 Y HA 0.594 5.161 4.550 0.028 0.000 0.326 35 Y C 0.895 176.816 175.900 0.035 0.000 1.384 35 Y CA -0.345 57.799 58.100 0.073 0.000 1.077 35 Y CB 0.635 39.125 38.460 0.051 0.000 1.395 35 Y HN 0.735 nan 8.280 nan 0.000 0.451 36 A N 0.991 123.830 122.820 0.032 0.000 1.908 36 A HA 0.023 4.360 4.320 0.027 0.000 0.218 36 A C 1.980 179.363 177.584 -0.334 0.000 1.181 36 A CA 2.300 54.285 52.037 -0.087 0.000 0.627 36 A CB -1.716 17.312 19.000 0.046 0.000 0.818 36 A HN 1.280 nan 8.150 nan 0.000 0.445 37 G N -1.517 106.838 108.800 -0.742 0.000 2.422 37 G HA2 0.347 4.324 3.960 0.027 0.000 0.218 37 G HA3 0.347 4.324 3.960 0.027 0.000 0.218 37 G C 0.917 175.369 174.900 -0.747 0.000 1.146 37 G CA 1.100 45.765 45.100 -0.725 0.000 0.769 37 G HN 1.669 nan 8.290 nan 0.000 0.547 38 G N -1.917 106.193 108.800 -1.151 0.000 2.320 38 G HA2 0.246 4.223 3.960 0.027 0.000 0.274 38 G HA3 0.246 4.223 3.960 0.027 0.000 0.274 38 G C -0.986 173.675 174.900 -0.399 0.000 1.324 38 G CA -0.297 44.497 45.100 -0.510 0.000 0.957 38 G HN 0.582 nan 8.290 nan 0.000 0.481 39 V N 0.598 120.434 119.914 -0.130 0.000 2.811 39 V HA 0.523 4.659 4.120 0.027 0.000 0.302 39 V C 0.344 176.411 176.094 -0.046 0.000 1.063 39 V CA 0.064 62.300 62.300 -0.106 0.000 1.088 39 V CB 1.240 32.903 31.823 -0.268 0.000 0.982 39 V HN 0.993 nan 8.190 nan 0.000 0.485 40 L N 5.073 126.225 121.223 -0.118 0.000 2.362 40 L HA 0.681 5.037 4.340 0.027 0.000 0.275 40 L C -1.170 175.507 176.870 -0.321 0.000 0.998 40 L CA -0.006 54.759 54.840 -0.126 0.000 0.820 40 L CB 1.480 43.481 42.059 -0.096 0.000 1.270 40 L HN 0.418 nan 8.230 nan 0.000 0.415 41 F N 4.644 124.625 119.950 0.052 0.000 2.467 41 F HA 0.714 5.257 4.527 0.027 0.000 0.336 41 F C -0.323 175.484 175.800 0.011 0.000 1.123 41 F CA -0.715 57.309 58.000 0.041 0.000 0.964 41 F CB 2.125 41.173 39.000 0.081 0.000 1.136 41 F HN 0.154 nan 8.300 nan 0.000 0.447 42 V N 2.823 122.841 119.914 0.173 0.000 2.569 42 V HA 0.840 4.976 4.120 0.027 0.000 0.301 42 V C -0.629 175.508 176.094 0.072 0.000 1.044 42 V CA -0.891 61.463 62.300 0.090 0.000 0.874 42 V CB 1.491 33.331 31.823 0.028 0.000 1.002 42 V HN 0.891 nan 8.190 nan 0.000 0.424 43 A N 3.108 125.965 122.820 0.061 0.000 2.371 43 A HA 0.736 5.073 4.320 0.027 0.000 0.311 43 A C -0.301 177.302 177.584 0.032 0.000 1.068 43 A CA -0.675 51.384 52.037 0.038 0.000 0.744 43 A CB 1.044 20.062 19.000 0.029 0.000 1.239 43 A HN 0.807 nan 8.150 nan 0.000 0.435 44 E N 1.605 121.819 120.200 0.024 0.000 2.383 44 E HA 0.081 4.447 4.350 0.027 0.000 0.257 44 E C -0.777 175.844 176.600 0.035 0.000 1.079 44 E CA 0.298 56.713 56.400 0.025 0.000 0.934 44 E CB 0.239 29.952 29.700 0.021 0.000 0.978 44 E HN 0.444 nan 8.360 nan 0.000 0.462 45 N N 4.820 123.541 118.700 0.035 0.000 2.599 45 N HA 0.173 4.929 4.740 0.027 0.000 0.283 45 N C -2.507 173.020 175.510 0.029 0.000 1.160 45 N CA -1.795 51.280 53.050 0.042 0.000 0.869 45 N CB 1.486 40.009 38.487 0.060 0.000 1.448 45 N HN 0.050 nan 8.380 nan 0.000 0.535 46 P HA -0.006 nan 4.420 nan 0.000 0.218 46 P C 0.372 177.674 177.300 0.003 0.000 1.152 46 P CA 0.521 63.626 63.100 0.009 0.000 0.826 46 P CB 0.224 31.925 31.700 0.003 0.000 0.790 47 S N 0.453 116.151 115.700 -0.003 0.000 2.563 47 S HA -0.021 4.465 4.470 0.027 0.000 0.284 47 S C 1.613 176.211 174.600 -0.002 0.000 1.331 47 S CA -0.363 57.826 58.200 -0.019 0.000 1.047 47 S CB 0.335 63.505 63.200 -0.051 0.000 0.859 47 S HN 0.120 nan 8.310 nan 0.000 0.514 48 R N 2.043 122.538 120.500 -0.008 0.000 2.127 48 R HA 0.046 4.402 4.340 0.027 0.000 0.217 48 R C 1.470 177.778 176.300 0.014 0.000 1.074 48 R CA 1.323 57.426 56.100 0.006 0.000 0.991 48 R CB -0.466 29.835 30.300 0.001 0.000 0.895 48 R HN 0.667 nan 8.270 nan 0.000 0.450 49 S N -0.041 115.659 115.700 -0.001 0.000 2.628 49 S HA 0.301 4.788 4.470 0.027 0.000 0.246 49 S C 0.606 175.213 174.600 0.011 0.000 1.062 49 S CA -0.704 57.502 58.200 0.010 0.000 1.028 49 S CB 0.215 63.414 63.200 -0.001 0.000 0.985 49 S HN 0.062 nan 8.310 nan 0.000 0.551 50 L N 2.431 123.628 121.223 -0.044 0.000 2.305 50 L HA 0.498 4.854 4.340 0.027 0.000 0.281 50 L C -0.249 176.678 176.870 0.096 0.000 1.085 50 L CA -0.245 54.536 54.840 -0.098 0.000 0.813 50 L CB 1.090 42.884 42.059 -0.441 0.000 1.157 50 L HN 0.236 nan 8.230 nan 0.000 0.436 51 Q N 2.431 122.412 119.800 0.301 0.000 2.342 51 Q HA 0.330 4.687 4.340 0.027 0.000 0.267 51 Q C -0.267 176.016 176.000 0.472 0.000 1.038 51 Q CA -0.746 55.245 55.803 0.314 0.000 0.832 51 Q CB 2.356 31.239 28.738 0.242 0.000 1.323 51 Q HN 0.510 nan 8.270 nan 0.000 0.448 52 K N 0.794 121.371 120.400 0.295 0.000 2.402 52 K HA 0.364 4.700 4.320 0.027 0.000 0.204 52 K C -0.038 176.550 176.600 -0.020 0.000 1.056 52 K CA 0.076 56.437 56.287 0.124 0.000 1.069 52 K CB 0.742 33.201 32.500 -0.068 0.000 0.888 52 K HN 0.359 nan 8.250 nan 0.000 0.546 53 I N 0.818 121.432 120.570 0.073 0.000 2.509 53 I HA 0.312 4.498 4.170 0.027 0.000 0.293 53 I C -0.725 175.457 176.117 0.109 0.000 1.020 53 I CA -0.883 60.414 61.300 -0.005 0.000 1.088 53 I CB 2.156 40.157 38.000 0.002 0.000 1.267 53 I HN -0.003 nan 8.210 nan 0.000 0.430 54 S N 3.612 119.301 115.700 -0.018 0.000 2.588 54 S HA 0.286 4.772 4.470 0.027 0.000 0.269 54 S C -1.458 172.664 174.600 -0.797 0.000 1.157 54 S CA -0.702 57.302 58.200 -0.327 0.000 0.824 54 S CB 1.858 64.988 63.200 -0.117 0.000 1.126 54 S HN 0.685 nan 8.310 nan 0.000 0.464 55 E N 2.441 121.933 120.200 -1.179 0.000 2.167 55 E HA 0.362 4.728 4.350 0.027 0.000 0.284 55 E C 0.127 176.568 176.600 -0.265 0.000 1.016 55 E CA -0.388 55.496 56.400 -0.860 0.000 0.817 55 E CB 0.608 29.841 29.700 -0.778 0.000 1.080 55 E HN 0.649 nan 8.360 nan 0.000 0.397 56 L N 4.160 125.358 121.223 -0.042 0.000 2.286 56 L HA 0.196 4.553 4.340 0.027 0.000 0.203 56 L C 0.210 177.225 176.870 0.242 0.000 1.068 56 L CA 0.324 55.216 54.840 0.086 0.000 0.811 56 L CB 0.254 42.414 42.059 0.169 0.000 0.989 56 L HN 0.602 nan 8.230 nan 0.000 0.467 57 Y N -1.137 119.192 120.300 0.048 0.000 2.900 57 Y HA 0.141 4.702 4.550 0.020 0.000 0.318 57 Y C 0.482 176.435 175.900 0.088 0.000 1.457 57 Y CA -1.249 56.892 58.100 0.069 0.000 1.082 57 Y CB 0.580 39.094 38.460 0.090 0.000 1.419 57 Y HN -0.155 nan 8.280 nan 0.000 0.459 58 D N 0.029 120.298 120.400 -0.218 0.000 2.123 58 D HA -0.101 4.555 4.640 0.027 0.000 0.196 58 D C 1.058 177.380 176.300 0.036 0.000 0.992 58 D CA 1.604 55.537 54.000 -0.112 0.000 0.833 58 D CB 0.226 40.934 40.800 -0.154 0.000 0.954 58 D HN 0.323 nan 8.370 nan 0.000 0.455 59 R N 0.005 120.548 120.500 0.071 0.000 2.543 59 R HA 0.247 4.603 4.340 0.027 0.000 0.323 59 R C -0.259 176.128 176.300 0.146 0.000 1.002 59 R CA -0.044 56.078 56.100 0.037 0.000 1.106 59 R CB 1.517 31.703 30.300 -0.190 0.000 1.280 59 R HN 0.010 nan 8.270 nan 0.000 0.549 60 V N -0.001 120.048 119.914 0.226 0.000 2.628 60 V HA 0.734 4.870 4.120 0.027 0.000 0.306 60 V C 0.426 176.699 176.094 0.298 0.000 1.045 60 V CA -0.883 61.579 62.300 0.270 0.000 0.905 60 V CB 2.002 33.990 31.823 0.274 0.000 0.997 60 V HN 0.281 nan 8.190 nan 0.000 0.436 61 G N 1.764 110.781 108.800 0.363 0.000 2.569 61 G HA2 0.768 4.744 3.960 0.027 0.000 0.300 61 G HA3 0.768 4.744 3.960 0.027 0.000 0.300 61 G C -1.946 173.110 174.900 0.260 0.000 1.269 61 G CA -0.571 44.738 45.100 0.348 0.000 0.959 61 G HN 0.596 nan 8.290 nan 0.000 0.478 62 F N 0.646 120.475 119.950 -0.201 0.000 2.561 62 F HA 0.760 5.304 4.527 0.029 0.000 0.313 62 F C -0.392 175.150 175.800 -0.431 0.000 1.126 62 F CA -0.712 57.167 58.000 -0.202 0.000 0.918 62 F CB 2.011 40.945 39.000 -0.110 0.000 1.199 62 F HN 0.800 nan 8.300 nan 0.000 0.444 63 A N 4.054 126.244 122.820 -1.049 0.000 2.475 63 A HA 0.997 5.334 4.320 0.027 0.000 0.301 63 A C -1.732 175.194 177.584 -1.098 0.000 1.059 63 A CA -0.221 51.279 52.037 -0.895 0.000 0.710 63 A CB 1.489 20.241 19.000 -0.414 0.000 1.288 63 A HN 1.668 nan 8.150 nan 0.000 0.408 64 A N 0.091 122.359 122.820 -0.920 0.000 2.572 64 A HA 0.952 5.288 4.320 0.027 0.000 0.295 64 A C -0.447 176.686 177.584 -0.752 0.000 1.072 64 A CA 0.041 51.538 52.037 -0.901 0.000 0.691 64 A CB 1.378 19.717 19.000 -1.101 0.000 1.291 64 A HN 2.522 nan 8.150 nan 0.000 0.404 65 A N 0.093 122.663 122.820 -0.418 0.000 2.413 65 A HA 1.027 5.363 4.320 0.027 0.000 0.307 65 A C 0.465 178.097 177.584 0.079 0.000 1.087 65 A CA 0.238 52.178 52.037 -0.162 0.000 0.750 65 A CB 1.234 20.195 19.000 -0.064 0.000 1.296 65 A HN 2.899 nan 8.150 nan 0.000 0.423 66 G N 0.459 109.407 108.800 0.247 0.000 2.295 66 G HA2 0.035 4.011 3.960 0.027 0.000 0.195 66 G HA3 0.035 4.011 3.960 0.027 0.000 0.195 66 G C -0.425 174.684 174.900 0.348 0.000 1.269 66 G CA -0.233 45.036 45.100 0.282 0.000 1.170 66 G HN 0.862 nan 8.290 nan 0.000 0.511 67 K N 0.550 121.051 120.400 0.169 0.000 2.349 67 K HA 0.430 4.766 4.320 0.027 0.000 0.289 67 K C 1.234 177.635 176.600 -0.330 0.000 1.064 67 K CA -0.212 56.063 56.287 -0.020 0.000 0.947 67 K CB 0.273 32.718 32.500 -0.092 0.000 1.007 67 K HN 0.449 nan 8.250 nan 0.000 0.478 68 F N 5.408 125.027 119.950 -0.551 0.000 2.069 68 F HA -0.287 4.257 4.527 0.027 0.000 0.298 68 F C 1.695 176.943 175.800 -0.921 0.000 1.113 68 F CA 2.501 59.818 58.000 -1.138 0.000 1.214 68 F CB -0.313 38.393 39.000 -0.490 0.000 0.978 68 F HN 0.823 nan 8.300 nan 0.000 0.474 69 N N -0.506 117.919 118.700 -0.459 0.000 2.205 69 N HA -0.226 4.530 4.740 0.027 0.000 0.186 69 N C 1.473 176.674 175.510 -0.515 0.000 1.015 69 N CA 1.789 54.584 53.050 -0.425 0.000 0.862 69 N CB -0.607 37.784 38.487 -0.160 0.000 0.986 69 N HN 0.534 nan 8.380 nan 0.000 0.429 70 E N -0.238 119.616 120.200 -0.578 0.000 2.051 70 E HA -0.102 4.264 4.350 0.027 0.000 0.189 70 E C 1.598 178.017 176.600 -0.302 0.000 0.979 70 E CA 1.233 57.225 56.400 -0.680 0.000 0.803 70 E CB -0.228 28.875 29.700 -0.994 0.000 0.761 70 E HN 0.672 nan 8.360 nan 0.000 0.451 71 F N 1.044 120.891 119.950 -0.172 0.000 2.325 71 F HA 0.052 4.595 4.527 0.026 0.000 0.299 71 F C 1.602 177.344 175.800 -0.096 0.000 1.090 71 F CA 0.928 58.918 58.000 -0.017 0.000 1.392 71 F CB -0.642 38.398 39.000 0.067 0.000 1.053 71 F HN -0.122 nan 8.300 nan 0.000 0.521 72 D N 0.579 120.735 120.400 -0.406 0.000 2.117 72 D HA -0.194 4.462 4.640 0.027 0.000 0.198 72 D C 1.980 178.155 176.300 -0.207 0.000 0.982 72 D CA 1.379 55.138 54.000 -0.401 0.000 0.828 72 D CB -0.294 39.951 40.800 -0.925 0.000 0.967 72 D HN 0.150 nan 8.370 nan 0.000 0.464 73 N N -0.034 118.572 118.700 -0.157 0.000 2.061 73 N HA -0.149 4.607 4.740 0.027 0.000 0.193 73 N C 2.020 177.567 175.510 0.063 0.000 1.030 73 N CA 0.871 53.915 53.050 -0.010 0.000 0.856 73 N CB -0.310 38.232 38.487 0.092 0.000 1.023 73 N HN 0.317 nan 8.380 nan 0.000 0.424 74 L N 0.791 122.102 121.223 0.146 0.000 2.083 74 L HA -0.103 4.254 4.340 0.027 0.000 0.209 74 L C 2.694 179.626 176.870 0.103 0.000 1.083 74 L CA 0.826 55.804 54.840 0.230 0.000 0.752 74 L CB -0.348 41.882 42.059 0.285 0.000 0.899 74 L HN 0.175 nan 8.230 nan 0.000 0.433 75 R N 0.549 120.914 120.500 -0.226 0.000 2.080 75 R HA -0.191 4.165 4.340 0.027 0.000 0.236 75 R C 2.486 178.629 176.300 -0.262 0.000 1.137 75 R CA 1.707 57.422 56.100 -0.643 0.000 0.943 75 R CB -0.100 29.752 30.300 -0.747 0.000 0.846 75 R HN 0.286 nan 8.270 nan 0.000 0.431 76 R N -0.825 119.590 120.500 -0.143 0.000 2.096 76 R HA -0.066 4.290 4.340 0.027 0.000 0.235 76 R C 2.386 178.670 176.300 -0.027 0.000 1.127 76 R CA 1.239 57.294 56.100 -0.074 0.000 0.968 76 R CB -0.469 29.799 30.300 -0.052 0.000 0.861 76 R HN 0.398 nan 8.270 nan 0.000 0.440 77 G N 0.232 109.036 108.800 0.007 0.000 2.418 77 G HA2 -0.218 3.759 3.960 0.027 0.000 0.217 77 G HA3 -0.218 3.759 3.960 0.027 0.000 0.217 77 G C 1.480 176.381 174.900 0.002 0.000 1.158 77 G CA 0.825 45.939 45.100 0.023 0.000 0.771 77 G HN 0.454 nan 8.290 nan 0.000 0.545 78 G N 0.963 109.756 108.800 -0.013 0.000 2.402 78 G HA2 -0.121 3.856 3.960 0.027 0.000 0.216 78 G HA3 -0.121 3.856 3.960 0.027 0.000 0.216 78 G C 1.763 176.672 174.900 0.016 0.000 1.162 78 G CA 0.716 45.767 45.100 -0.082 0.000 0.777 78 G HN 0.439 nan 8.290 nan 0.000 0.539 79 I N 0.295 120.865 120.570 0.001 0.000 2.286 79 I HA -0.189 3.997 4.170 0.027 0.000 0.248 79 I C 2.803 178.938 176.117 0.029 0.000 1.115 79 I CA 1.383 62.695 61.300 0.020 0.000 1.392 79 I CB -0.183 37.810 38.000 -0.011 0.000 1.065 79 I HN 0.201 nan 8.210 nan 0.000 0.418 80 Q N 1.191 121.004 119.800 0.022 0.000 2.061 80 Q HA -0.261 4.095 4.340 0.027 0.000 0.204 80 Q C 2.097 178.109 176.000 0.020 0.000 0.984 80 Q CA 2.065 57.879 55.803 0.018 0.000 0.846 80 Q CB -0.580 28.170 28.738 0.020 0.000 0.902 80 Q HN 0.484 nan 8.270 nan 0.000 0.421 81 F N 0.224 120.114 119.950 -0.099 0.000 2.075 81 F HA -0.116 4.433 4.527 0.036 0.000 0.297 81 F C 1.953 177.668 175.800 -0.141 0.000 1.113 81 F CA 1.773 59.701 58.000 -0.121 0.000 1.218 81 F CB -0.754 38.138 39.000 -0.180 0.000 0.984 81 F HN 0.161 nan 8.300 nan 0.000 0.472 82 A N 0.194 122.980 122.820 -0.056 0.000 1.865 82 A HA -0.224 4.112 4.320 0.027 0.000 0.217 82 A C 1.985 179.350 177.584 -0.366 0.000 1.191 82 A CA 2.121 53.965 52.037 -0.322 0.000 0.623 82 A CB -1.178 17.652 19.000 -0.283 0.000 0.826 82 A HN 0.472 nan 8.150 nan 0.000 0.444 83 D N -0.767 119.582 120.400 -0.085 0.000 2.144 83 D HA -0.083 4.574 4.640 0.027 0.000 0.199 83 D C 2.034 178.341 176.300 0.011 0.000 0.984 83 D CA 1.756 55.800 54.000 0.072 0.000 0.834 83 D CB -0.633 40.222 40.800 0.093 0.000 0.955 83 D HN 0.414 nan 8.370 nan 0.000 0.465 84 T N 1.032 115.531 114.554 -0.090 0.000 2.708 84 T HA -0.106 4.261 4.350 0.027 0.000 0.266 84 T C 1.937 176.588 174.700 -0.083 0.000 1.037 84 T CA 0.788 62.837 62.100 -0.084 0.000 1.146 84 T CB 0.130 68.916 68.868 -0.136 0.000 0.865 84 T HN 0.004 nan 8.240 nan 0.000 0.435 85 R N 0.846 121.184 120.500 -0.270 0.000 2.083 85 R HA -0.003 4.353 4.340 0.027 0.000 0.237 85 R C 2.803 179.119 176.300 0.027 0.000 1.137 85 R CA 1.611 57.605 56.100 -0.177 0.000 0.951 85 R CB -1.456 28.562 30.300 -0.469 0.000 0.851 85 R HN 0.510 nan 8.270 nan 0.000 0.434 86 G N -0.377 108.406 108.800 -0.028 0.000 2.440 86 G HA2 -0.326 3.651 3.960 0.027 0.000 0.218 86 G HA3 -0.326 3.651 3.960 0.027 0.000 0.218 86 G C 1.503 176.503 174.900 0.166 0.000 1.154 86 G CA 0.783 45.967 45.100 0.140 0.000 0.767 86 G HN 0.379 nan 8.290 nan 0.000 0.552 87 Y N 1.828 122.151 120.300 0.038 0.000 2.200 87 Y HA 0.092 4.638 4.550 -0.007 0.000 0.290 87 Y C 2.935 178.806 175.900 -0.047 0.000 1.137 87 Y CA 1.296 59.399 58.100 0.005 0.000 1.163 87 Y CB -0.268 38.185 38.460 -0.012 0.000 0.988 87 Y HN 0.247 nan 8.280 nan 0.000 0.518 88 A N -1.003 121.818 122.820 0.002 0.000 1.902 88 A HA -0.092 4.244 4.320 0.027 0.000 0.217 88 A C 1.175 178.456 177.584 -0.504 0.000 1.181 88 A CA 1.780 53.668 52.037 -0.248 0.000 0.623 88 A CB -0.796 18.061 19.000 -0.237 0.000 0.818 88 A HN 0.582 nan 8.150 nan 0.000 0.443 89 Y N -1.857 118.389 120.300 -0.090 0.000 2.756 89 Y HA 0.500 5.069 4.550 0.033 0.000 0.131 89 Y C 0.278 176.136 175.900 -0.070 0.000 0.878 89 Y CA -0.141 57.913 58.100 -0.077 0.000 1.735 89 Y CB 0.081 38.506 38.460 -0.060 0.000 1.144 89 Y HN 0.228 nan 8.280 nan 0.000 0.356 90 D N -1.560 118.947 120.400 0.178 0.000 2.645 90 D HA 0.342 4.998 4.640 0.027 0.000 0.228 90 D C 0.303 176.690 176.300 0.146 0.000 1.148 90 D CA -0.530 53.531 54.000 0.102 0.000 0.860 90 D CB 1.547 42.387 40.800 0.067 0.000 1.548 90 D HN 0.161 nan 8.370 nan 0.000 0.460 91 R N 0.669 121.272 120.500 0.173 0.000 2.103 91 R HA -0.099 4.257 4.340 0.027 0.000 0.242 91 R C 1.506 177.989 176.300 0.304 0.000 1.142 91 R CA 0.897 57.182 56.100 0.308 0.000 0.960 91 R CB -0.116 30.304 30.300 0.200 0.000 0.858 91 R HN 0.288 nan 8.270 nan 0.000 0.439 92 R N 0.925 121.517 120.500 0.154 0.000 2.328 92 R HA -0.063 4.293 4.340 0.027 0.000 0.207 92 R C 0.885 177.241 176.300 0.093 0.000 1.056 92 R CA 0.875 57.024 56.100 0.082 0.000 1.016 92 R CB -0.210 30.054 30.300 -0.060 0.000 0.872 92 R HN 0.380 nan 8.270 nan 0.000 0.471 93 D N -0.131 120.322 120.400 0.087 0.000 2.348 93 D HA -0.001 4.655 4.640 0.027 0.000 0.211 93 D C 0.158 176.461 176.300 0.004 0.000 0.998 93 D CA 0.252 54.263 54.000 0.019 0.000 0.873 93 D CB 0.611 41.394 40.800 -0.027 0.000 0.925 93 D HN -0.101 nan 8.370 nan 0.000 0.524 94 V N 2.063 122.008 119.914 0.051 0.000 2.488 94 V HA 0.212 4.348 4.120 0.027 0.000 0.277 94 V C 0.722 176.873 176.094 0.096 0.000 1.046 94 V CA -0.014 62.269 62.300 -0.029 0.000 0.986 94 V CB 1.145 32.765 31.823 -0.338 0.000 0.989 94 V HN 0.145 nan 8.190 nan 0.000 0.475 95 T N 1.279 115.873 114.554 0.066 0.000 2.906 95 T HA 0.567 4.933 4.350 0.027 0.000 0.295 95 T C 1.164 175.916 174.700 0.087 0.000 1.075 95 T CA -0.003 62.160 62.100 0.106 0.000 1.005 95 T CB 1.865 70.784 68.868 0.084 0.000 1.136 95 T HN 0.612 nan 8.240 nan 0.000 0.498 96 G N 0.481 109.363 108.800 0.135 0.000 2.418 96 G HA2 -0.185 3.791 3.960 0.027 0.000 0.217 96 G HA3 -0.185 3.791 3.960 0.027 0.000 0.217 96 G C 1.436 176.297 174.900 -0.066 0.000 1.158 96 G CA 0.682 45.873 45.100 0.152 0.000 0.771 96 G HN 0.839 nan 8.290 nan 0.000 0.545 97 R N -0.048 120.372 120.500 -0.133 0.000 2.103 97 R HA -0.147 4.210 4.340 0.027 0.000 0.242 97 R C 2.652 178.764 176.300 -0.312 0.000 1.142 97 R CA 2.012 57.843 56.100 -0.448 0.000 0.960 97 R CB -0.341 29.869 30.300 -0.150 0.000 0.858 97 R HN 0.491 nan 8.270 nan 0.000 0.439 98 Q N 0.165 119.880 119.800 -0.142 0.000 2.030 98 Q HA -0.173 4.183 4.340 0.027 0.000 0.204 98 Q C 2.263 178.149 176.000 -0.190 0.000 0.986 98 Q CA 1.853 57.598 55.803 -0.097 0.000 0.843 98 Q CB -0.068 28.685 28.738 0.025 0.000 0.904 98 Q HN 0.378 nan 8.270 nan 0.000 0.420 99 L N -0.344 120.788 121.223 -0.152 0.000 2.046 99 L HA -0.181 4.175 4.340 0.027 0.000 0.208 99 L C 2.492 179.220 176.870 -0.237 0.000 1.077 99 L CA 0.986 55.671 54.840 -0.259 0.000 0.747 99 L CB -0.574 41.453 42.059 -0.052 0.000 0.896 99 L HN 0.276 nan 8.230 nan 0.000 0.432 100 A N 0.114 122.848 122.820 -0.143 0.000 1.933 100 A HA -0.256 4.080 4.320 0.027 0.000 0.218 100 A C 2.122 179.618 177.584 -0.147 0.000 1.175 100 A CA 2.055 54.038 52.037 -0.090 0.000 0.628 100 A CB -0.684 18.087 19.000 -0.382 0.000 0.814 100 A HN 0.469 nan 8.150 nan 0.000 0.444 101 N N 0.091 118.642 118.700 -0.248 0.000 2.244 101 N HA -0.112 4.644 4.740 0.027 0.000 0.183 101 N C 1.626 177.000 175.510 -0.227 0.000 1.016 101 N CA 1.594 54.520 53.050 -0.208 0.000 0.866 101 N CB -0.378 37.990 38.487 -0.198 0.000 0.980 101 N HN 0.218 nan 8.380 nan 0.000 0.430 102 V N -0.014 119.676 119.914 -0.374 0.000 2.488 102 V HA -0.130 4.006 4.120 0.027 0.000 0.246 102 V C 1.519 177.400 176.094 -0.356 0.000 1.046 102 V CA 1.221 63.215 62.300 -0.510 0.000 1.053 102 V CB -0.600 30.582 31.823 -1.069 0.000 0.679 102 V HN 0.191 nan 8.190 nan 0.000 0.458 103 Y N 0.908 121.085 120.300 -0.205 0.000 2.181 103 Y HA -0.080 4.487 4.550 0.029 0.000 0.288 103 Y C 2.575 178.422 175.900 -0.088 0.000 1.146 103 Y CA 1.265 59.302 58.100 -0.105 0.000 1.164 103 Y CB -1.226 37.213 38.460 -0.034 0.000 0.982 103 Y HN 0.311 nan 8.280 nan 0.000 0.515 104 A N -0.110 122.740 122.820 0.051 0.000 1.865 104 A HA -0.320 4.016 4.320 0.027 0.000 0.217 104 A C 2.266 179.834 177.584 -0.025 0.000 1.191 104 A CA 2.097 54.131 52.037 -0.006 0.000 0.623 104 A CB -0.982 17.992 19.000 -0.042 0.000 0.826 104 A HN 0.552 nan 8.150 nan 0.000 0.444 105 Q N -0.956 118.811 119.800 -0.056 0.000 2.084 105 Q HA -0.166 4.190 4.340 0.027 0.000 0.202 105 Q C 2.019 177.994 176.000 -0.041 0.000 0.978 105 Q CA 2.155 57.924 55.803 -0.057 0.000 0.844 105 Q CB -0.334 28.351 28.738 -0.088 0.000 0.898 105 Q HN 0.594 nan 8.270 nan 0.000 0.426 106 T N 1.395 115.923 114.554 -0.043 0.000 2.737 106 T HA -0.102 4.265 4.350 0.027 0.000 0.265 106 T C 1.820 176.510 174.700 -0.017 0.000 1.038 106 T CA 1.244 63.326 62.100 -0.030 0.000 1.144 106 T CB -0.201 68.661 68.868 -0.010 0.000 0.866 106 T HN 0.237 nan 8.240 nan 0.000 0.434 107 L N 0.644 121.881 121.223 0.025 0.000 2.141 107 L HA 0.027 4.383 4.340 0.027 0.000 0.209 107 L C 2.915 179.821 176.870 0.061 0.000 1.094 107 L CA 1.041 55.902 54.840 0.035 0.000 0.763 107 L CB -0.799 41.298 42.059 0.063 0.000 0.908 107 L HN 0.366 nan 8.230 nan 0.000 0.437 108 G N -0.816 108.002 108.800 0.031 0.000 2.446 108 G HA2 -0.257 3.719 3.960 0.027 0.000 0.217 108 G HA3 -0.257 3.719 3.960 0.027 0.000 0.217 108 G C 1.564 176.520 174.900 0.093 0.000 1.168 108 G CA 1.342 46.475 45.100 0.055 0.000 0.771 108 G HN 0.268 nan 8.290 nan 0.000 0.551 109 T N 1.298 115.874 114.554 0.035 0.000 2.708 109 T HA -0.051 4.316 4.350 0.027 0.000 0.266 109 T C 2.403 177.109 174.700 0.011 0.000 1.037 109 T CA 1.037 63.147 62.100 0.017 0.000 1.146 109 T CB -0.184 68.675 68.868 -0.016 0.000 0.865 109 T HN 0.235 nan 8.240 nan 0.000 0.435 110 I N 0.333 120.889 120.570 -0.025 0.000 2.163 110 I HA -0.180 4.007 4.170 0.027 0.000 0.243 110 I C 2.128 178.265 176.117 0.034 0.000 1.085 110 I CA 1.453 62.704 61.300 -0.082 0.000 1.347 110 I CB -0.385 37.445 38.000 -0.283 0.000 1.044 110 I HN 0.156 nan 8.210 nan 0.000 0.408 111 F N 1.689 121.631 119.950 -0.012 0.000 2.216 111 F HA -0.262 4.282 4.527 0.027 0.000 0.300 111 F C 2.652 178.476 175.800 0.038 0.000 1.085 111 F CA 2.026 60.057 58.000 0.052 0.000 1.326 111 F CB -0.320 38.737 39.000 0.095 0.000 1.027 111 F HN 0.146 nan 8.300 nan 0.000 0.497 112 T N -4.025 110.556 114.554 0.045 0.000 3.037 112 T HA 0.131 4.498 4.350 0.027 0.000 0.252 112 T C 1.442 176.105 174.700 -0.062 0.000 1.073 112 T CA 0.804 62.879 62.100 -0.041 0.000 1.091 112 T CB -0.015 68.891 68.868 0.064 0.000 0.935 112 T HN 0.408 nan 8.240 nan 0.000 0.488 113 E N -0.038 120.137 120.200 -0.042 0.000 2.441 113 E HA 0.219 4.585 4.350 0.027 0.000 0.212 113 E C 0.547 177.123 176.600 -0.039 0.000 0.840 113 E CA -0.268 56.110 56.400 -0.036 0.000 1.143 113 E CB 0.474 30.162 29.700 -0.021 0.000 1.153 113 E HN 0.339 nan 8.360 nan 0.000 0.539 114 Q N 0.526 120.300 119.800 -0.043 0.000 2.492 114 Q HA 0.158 4.514 4.340 0.027 0.000 0.238 114 Q C 0.869 176.855 176.000 -0.022 0.000 1.045 114 Q CA 0.519 56.308 55.803 -0.024 0.000 0.934 114 Q CB 1.008 29.737 28.738 -0.015 0.000 1.276 114 Q HN 0.161 nan 8.270 nan 0.000 0.521 115 A N 2.712 125.532 122.820 0.000 0.000 1.933 115 A HA -0.069 4.267 4.320 0.027 0.000 0.218 115 A C 0.486 178.063 177.584 -0.011 0.000 1.175 115 A CA 1.497 53.530 52.037 -0.007 0.000 0.628 115 A CB -0.084 18.919 19.000 0.005 0.000 0.814 115 A HN 0.530 nan 8.150 nan 0.000 0.444 116 K N -0.280 120.131 120.400 0.020 0.000 2.422 116 K HA 0.481 4.817 4.320 0.027 0.000 0.251 116 K C -3.227 173.419 176.600 0.078 0.000 0.933 116 K CA -2.458 53.843 56.287 0.024 0.000 0.798 116 K CB 1.886 34.408 32.500 0.037 0.000 1.238 116 K HN -0.096 nan 8.250 nan 0.000 0.428 117 P HA -0.009 nan 4.420 nan 0.000 0.270 117 P C -1.058 176.439 177.300 0.328 0.000 1.223 117 P CA -0.108 63.091 63.100 0.166 0.000 0.785 117 P CB 0.185 31.978 31.700 0.155 0.000 0.923 118 Y N 0.786 121.172 120.300 0.143 0.000 2.402 118 Y HA 0.064 4.630 4.550 0.027 0.000 0.333 118 Y C 1.132 177.112 175.900 0.133 0.000 1.076 118 Y CA -0.211 57.962 58.100 0.122 0.000 1.299 118 Y CB -0.177 38.364 38.460 0.135 0.000 1.197 118 Y HN 0.389 nan 8.280 nan 0.000 0.517 119 E N 3.470 123.759 120.200 0.148 0.000 1.979 119 E HA 0.348 4.714 4.350 0.027 0.000 0.285 119 E C -0.708 175.982 176.600 0.150 0.000 1.188 119 E CA -0.357 56.103 56.400 0.101 0.000 1.214 119 E CB 0.050 29.769 29.700 0.032 0.000 1.210 119 E HN 0.375 nan 8.360 nan 0.000 0.477 120 V N -1.422 118.629 119.914 0.228 0.000 3.114 120 V HA 0.587 4.723 4.120 0.027 0.000 0.308 120 V C -0.887 175.317 176.094 0.183 0.000 1.168 120 V CA -1.023 61.414 62.300 0.228 0.000 1.015 120 V CB 2.460 34.453 31.823 0.284 0.000 1.050 120 V HN 0.307 nan 8.190 nan 0.000 0.433 121 E N 1.850 122.099 120.200 0.081 0.000 2.263 121 E HA 0.690 5.056 4.350 0.027 0.000 0.268 121 E C -1.708 174.819 176.600 -0.122 0.000 0.884 121 E CA -0.728 55.677 56.400 0.007 0.000 0.766 121 E CB 2.132 31.843 29.700 0.017 0.000 1.196 121 E HN 0.835 nan 8.360 nan 0.000 0.416 122 L N 2.691 123.820 121.223 -0.157 0.000 2.334 122 L HA 0.627 4.984 4.340 0.027 0.000 0.273 122 L C -0.537 176.197 176.870 -0.227 0.000 1.013 122 L CA -1.166 53.488 54.840 -0.311 0.000 0.816 122 L CB 1.842 43.684 42.059 -0.361 0.000 1.278 122 L HN 0.571 nan 8.230 nan 0.000 0.431 123 C N 2.997 122.119 119.300 -0.296 0.000 2.369 123 C HA 0.747 5.223 4.460 0.027 0.000 0.322 123 C C -0.251 174.732 174.990 -0.012 0.000 1.258 123 C CA -0.335 58.632 59.018 -0.085 0.000 1.487 123 C CB 1.063 28.807 27.740 0.007 0.000 2.165 123 C HN 0.564 nan 8.230 nan 0.000 0.483 124 V N 5.802 125.817 119.914 0.168 0.000 2.417 124 V HA 0.812 4.949 4.120 0.027 0.000 0.291 124 V C 0.497 176.805 176.094 0.356 0.000 1.024 124 V CA -0.038 62.440 62.300 0.297 0.000 0.861 124 V CB 1.350 33.380 31.823 0.344 0.000 0.985 124 V HN 1.151 nan 8.190 nan 0.000 0.436 125 A N 4.173 127.223 122.820 0.383 0.000 2.401 125 A HA 0.904 5.240 4.320 0.027 0.000 0.310 125 A C -0.713 177.041 177.584 0.283 0.000 1.075 125 A CA -0.620 51.600 52.037 0.305 0.000 0.746 125 A CB 1.764 20.936 19.000 0.287 0.000 1.277 125 A HN 0.820 nan 8.150 nan 0.000 0.425 126 E N 0.667 120.981 120.200 0.190 0.000 2.292 126 E HA 0.585 4.951 4.350 0.027 0.000 0.272 126 E C -1.141 175.502 176.600 0.072 0.000 0.881 126 E CA -0.705 55.787 56.400 0.153 0.000 0.754 126 E CB 2.118 31.922 29.700 0.174 0.000 1.201 126 E HN 0.845 nan 8.360 nan 0.000 0.425 127 V N 0.399 120.337 119.914 0.040 0.000 3.096 127 V HA 0.916 5.053 4.120 0.027 0.000 0.319 127 V C 0.246 176.315 176.094 -0.042 0.000 1.103 127 V CA -0.576 61.718 62.300 -0.008 0.000 1.016 127 V CB 1.192 33.005 31.823 -0.018 0.000 1.090 127 V HN 0.840 nan 8.190 nan 0.000 0.449 128 A N 0.759 123.561 122.820 -0.030 0.000 2.466 128 A HA 0.325 4.662 4.320 0.027 0.000 0.238 128 A C 0.408 177.973 177.584 -0.033 0.000 1.074 128 A CA -0.145 51.889 52.037 -0.005 0.000 0.774 128 A CB -0.501 18.505 19.000 0.009 0.000 1.015 128 A HN 0.995 nan 8.150 nan 0.000 0.498 129 H N -0.463 118.647 119.070 0.065 0.000 2.679 129 H HA 0.046 4.617 4.556 0.026 0.000 0.369 129 H C -0.349 175.038 175.328 0.098 0.000 1.178 129 H CA 0.537 56.642 56.048 0.094 0.000 1.419 129 H CB 0.336 30.151 29.762 0.089 0.000 1.458 129 H HN 0.673 nan 8.280 nan 0.000 0.605 130 Y N 0.679 121.060 120.300 0.136 0.000 2.881 130 Y HA -0.037 4.529 4.550 0.028 0.000 0.335 130 Y C 1.364 177.305 175.900 0.070 0.000 1.263 130 Y CA 1.415 59.561 58.100 0.077 0.000 1.572 130 Y CB -0.171 38.328 38.460 0.066 0.000 1.237 130 Y HN 0.962 nan 8.280 nan 0.000 0.568 131 G N 3.756 112.219 108.800 -0.563 0.000 2.148 131 G HA2 -0.261 3.715 3.960 0.027 0.000 0.254 131 G HA3 -0.261 3.715 3.960 0.027 0.000 0.254 131 G C -0.008 174.799 174.900 -0.155 0.000 0.981 131 G CA 0.249 45.093 45.100 -0.428 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N 0.267 120.422 120.200 -0.074 0.000 2.222 132 E HA 0.583 4.950 4.350 0.027 0.000 0.267 132 E C -0.071 176.513 176.600 -0.027 0.000 0.963 132 E CA -0.190 56.200 56.400 -0.017 0.000 0.837 132 E CB 1.173 30.905 29.700 0.054 0.000 1.183 132 E HN 0.280 nan 8.360 nan 0.000 0.403 133 T N 0.261 114.805 114.554 -0.015 0.000 2.758 133 T HA 0.550 4.916 4.350 0.027 0.000 0.285 133 T C -0.381 174.319 174.700 -0.000 0.000 0.981 133 T CA -0.918 61.172 62.100 -0.017 0.000 0.965 133 T CB 0.904 69.760 68.868 -0.020 0.000 0.927 133 T HN 0.380 nan 8.240 nan 0.000 0.448 134 K N 2.561 122.959 120.400 -0.002 0.000 2.587 134 K HA 0.237 4.573 4.320 0.027 0.000 0.256 134 K C -0.672 175.924 176.600 -0.006 0.000 0.974 134 K CA -0.660 55.631 56.287 0.007 0.000 0.855 134 K CB 1.832 34.351 32.500 0.032 0.000 1.292 134 K HN 0.558 nan 8.250 nan 0.000 0.444 135 R N 3.594 124.089 120.500 -0.010 0.000 2.583 135 R HA 0.049 4.405 4.340 0.027 0.000 0.274 135 R C -2.151 174.132 176.300 -0.027 0.000 0.998 135 R CA -1.035 55.053 56.100 -0.020 0.000 1.081 135 R CB 0.039 30.323 30.300 -0.026 0.000 0.940 135 R HN 0.389 nan 8.270 nan 0.000 0.413 136 P HA -0.041 nan 4.420 nan 0.000 0.268 136 P C -0.959 176.298 177.300 -0.072 0.000 1.208 136 P CA 0.372 63.446 63.100 -0.043 0.000 0.777 136 P CB 0.559 32.227 31.700 -0.053 0.000 0.875 137 E N 1.134 121.291 120.200 -0.073 0.000 2.210 137 E HA 0.483 4.850 4.350 0.027 0.000 0.266 137 E C -0.855 175.603 176.600 -0.238 0.000 0.883 137 E CA -0.628 55.655 56.400 -0.195 0.000 0.761 137 E CB 1.271 30.892 29.700 -0.130 0.000 1.156 137 E HN 0.298 nan 8.360 nan 0.000 0.412 138 L N 3.334 124.319 121.223 -0.397 0.000 2.356 138 L HA 0.504 4.860 4.340 0.027 0.000 0.277 138 L C -1.177 175.406 176.870 -0.479 0.000 0.996 138 L CA -0.903 53.766 54.840 -0.285 0.000 0.822 138 L CB 0.723 42.672 42.059 -0.185 0.000 1.256 138 L HN 0.503 nan 8.230 nan 0.000 0.413 139 Y N 2.012 122.318 120.300 0.010 0.000 2.429 139 Y HA 0.573 5.140 4.550 0.027 0.000 0.342 139 Y C -0.060 175.831 175.900 -0.014 0.000 1.004 139 Y CA -0.768 57.329 58.100 -0.004 0.000 1.075 139 Y CB 1.911 40.384 38.460 0.022 0.000 1.214 139 Y HN 0.429 nan 8.280 nan 0.000 0.455 140 R N 3.627 124.190 120.500 0.105 0.000 2.393 140 R HA 0.604 4.960 4.340 0.027 0.000 0.315 140 R C -2.039 174.270 176.300 0.015 0.000 0.952 140 R CA -0.720 55.395 56.100 0.026 0.000 0.842 140 R CB 0.754 31.041 30.300 -0.022 0.000 1.163 140 R HN 0.775 nan 8.270 nan 0.000 0.450 141 I N 3.689 124.251 120.570 -0.013 0.000 2.389 141 I HA 0.231 4.417 4.170 0.027 0.000 0.288 141 I C 0.772 176.847 176.117 -0.070 0.000 0.999 141 I CA -0.350 60.931 61.300 -0.033 0.000 1.129 141 I CB 2.002 40.003 38.000 0.002 0.000 1.288 141 I HN 0.619 nan 8.210 nan 0.000 0.444 142 T N 1.415 115.892 114.554 -0.128 0.000 2.884 142 T HA 0.288 4.654 4.350 0.027 0.000 0.277 142 T C 1.205 175.777 174.700 -0.213 0.000 0.976 142 T CA -0.318 61.668 62.100 -0.189 0.000 0.956 142 T CB 0.469 69.124 68.868 -0.355 0.000 1.113 142 T HN 0.570 nan 8.240 nan 0.000 0.554 143 Y N 0.349 120.617 120.300 -0.053 0.000 2.403 143 Y HA 0.005 4.571 4.550 0.027 0.000 0.291 143 Y C 1.613 177.422 175.900 -0.152 0.000 1.143 143 Y CA 1.145 59.237 58.100 -0.013 0.000 1.257 143 Y CB -0.961 37.538 38.460 0.065 0.000 0.984 143 Y HN 0.646 nan 8.280 nan 0.000 0.550 144 D N -0.749 119.227 120.400 -0.708 0.000 2.340 144 D HA 0.187 4.843 4.640 0.027 0.000 0.217 144 D C 1.747 177.825 176.300 -0.369 0.000 1.081 144 D CA 0.428 53.932 54.000 -0.826 0.000 0.842 144 D CB 0.054 40.112 40.800 -1.236 0.000 0.934 144 D HN 0.520 nan 8.370 nan 0.000 0.511 145 G N -0.021 108.635 108.800 -0.240 0.000 2.175 145 G HA2 -0.265 3.711 3.960 0.027 0.000 0.244 145 G HA3 -0.265 3.711 3.960 0.027 0.000 0.244 145 G C 0.321 175.139 174.900 -0.137 0.000 0.982 145 G CA 0.150 45.174 45.100 -0.126 0.000 0.641 145 G HN 0.394 nan 8.290 nan 0.000 0.527 146 S N 0.026 115.601 115.700 -0.208 0.000 2.560 146 S HA 0.547 5.033 4.470 0.027 0.000 0.284 146 S C 0.217 174.749 174.600 -0.113 0.000 1.327 146 S CA 0.648 58.749 58.200 -0.165 0.000 1.055 146 S CB 1.541 64.614 63.200 -0.212 0.000 0.868 146 S HN 0.905 nan 8.310 nan 0.000 0.506 147 I N 1.194 121.722 120.570 -0.070 0.000 2.686 147 I HA 0.740 4.926 4.170 0.027 0.000 0.295 147 I C -1.176 174.940 176.117 -0.001 0.000 1.114 147 I CA -0.660 60.626 61.300 -0.023 0.000 1.038 147 I CB 1.647 39.641 38.000 -0.011 0.000 1.238 147 I HN 0.696 nan 8.210 nan 0.000 0.420 148 A N 4.575 127.415 122.820 0.033 0.000 2.488 148 A HA 0.609 4.946 4.320 0.027 0.000 0.298 148 A C -1.862 175.748 177.584 0.044 0.000 1.044 148 A CA -0.631 51.416 52.037 0.017 0.000 0.693 148 A CB 1.427 20.405 19.000 -0.037 0.000 1.272 148 A HN 0.748 nan 8.150 nan 0.000 0.402 149 D N 1.420 121.821 120.400 0.002 0.000 2.177 149 D HA 0.558 5.214 4.640 0.027 0.000 0.247 149 D C -0.504 175.663 176.300 -0.222 0.000 1.063 149 D CA -0.263 53.630 54.000 -0.178 0.000 0.867 149 D CB 1.102 41.735 40.800 -0.278 0.000 1.168 149 D HN 0.249 nan 8.370 nan 0.000 0.445 150 E N 2.297 122.323 120.200 -0.291 0.000 2.195 150 E HA 0.271 4.637 4.350 0.027 0.000 0.271 150 E C -1.800 174.591 176.600 -0.350 0.000 0.923 150 E CA -2.012 54.205 56.400 -0.304 0.000 0.790 150 E CB 1.717 31.233 29.700 -0.306 0.000 1.155 150 E HN 0.305 nan 8.360 nan 0.000 0.402 151 P HA 0.052 nan 4.420 nan 0.000 0.217 151 P C 0.568 177.553 177.300 -0.525 0.000 1.154 151 P CA 1.287 64.066 63.100 -0.535 0.000 0.841 151 P CB 0.417 31.653 31.700 -0.772 0.000 0.790 152 H N -2.830 116.096 119.070 -0.240 0.000 2.545 152 H HA 0.319 4.892 4.556 0.027 0.000 0.251 152 H C 0.279 175.402 175.328 -0.341 0.000 0.934 152 H CA -0.139 55.770 56.048 -0.233 0.000 1.116 152 H CB 0.433 30.094 29.762 -0.167 0.000 1.439 152 H HN 0.091 nan 8.280 nan 0.000 0.445 153 F N -1.305 118.480 119.950 -0.275 0.000 2.713 153 F HA 0.665 5.208 4.527 0.027 0.000 0.311 153 F C -1.944 173.756 175.800 -0.167 0.000 1.141 153 F CA -1.474 56.365 58.000 -0.268 0.000 0.939 153 F CB 1.223 39.996 39.000 -0.379 0.000 1.325 153 F HN -0.307 nan 8.300 nan 0.000 0.453 154 V N 2.045 122.038 119.914 0.131 0.000 2.638 154 V HA 0.710 4.846 4.120 0.027 0.000 0.306 154 V C -1.087 175.081 176.094 0.123 0.000 1.052 154 V CA -0.802 61.537 62.300 0.066 0.000 0.885 154 V CB 1.915 33.739 31.823 0.001 0.000 0.999 154 V HN 0.811 nan 8.190 nan 0.000 0.424 155 V N 5.760 125.739 119.914 0.108 0.000 2.540 155 V HA 0.650 4.786 4.120 0.027 0.000 0.302 155 V C -0.288 175.826 176.094 0.033 0.000 1.035 155 V CA -0.392 61.952 62.300 0.073 0.000 0.873 155 V CB 1.761 33.638 31.823 0.090 0.000 0.992 155 V HN 0.876 nan 8.190 nan 0.000 0.428 156 M N 2.908 122.515 119.600 0.012 0.000 2.501 156 M HA 0.790 5.286 4.480 0.027 0.000 0.293 156 M C 0.140 176.440 176.300 -0.001 0.000 1.192 156 M CA -0.366 54.932 55.300 -0.004 0.000 0.886 156 M CB 2.479 35.054 32.600 -0.042 0.000 1.710 156 M HN 0.957 nan 8.290 nan 0.000 0.457 157 G N 0.958 109.767 108.800 0.015 0.000 2.721 157 G HA2 0.330 4.307 3.960 0.027 0.000 0.686 157 G HA3 0.330 4.307 3.960 0.027 0.000 0.686 157 G C 0.048 174.965 174.900 0.028 0.000 1.236 157 G CA -0.109 45.006 45.100 0.025 0.000 0.786 157 G HN 1.595 nan 8.290 nan 0.000 0.616 158 G N -0.178 108.642 108.800 0.034 0.000 2.578 158 G HA2 0.128 4.104 3.960 0.027 0.000 0.275 158 G HA3 0.128 4.104 3.960 0.027 0.000 0.275 158 G C 0.772 175.688 174.900 0.027 0.000 1.271 158 G CA 1.033 46.150 45.100 0.029 0.000 0.941 158 G HN 2.425 nan 8.290 nan 0.000 0.564 159 T N 0.633 115.201 114.554 0.022 0.000 2.782 159 T HA 0.502 4.868 4.350 0.027 0.000 0.298 159 T C 1.887 176.599 174.700 0.020 0.000 0.944 159 T CA 1.122 63.235 62.100 0.021 0.000 1.001 159 T CB -0.052 68.826 68.868 0.017 0.000 0.932 159 T HN 1.370 nan 8.240 nan 0.000 0.524 160 T N 1.736 116.305 114.554 0.025 0.000 3.054 160 T HA 0.056 4.423 4.350 0.027 0.000 0.259 160 T C 1.583 176.300 174.700 0.029 0.000 1.092 160 T CA 0.305 62.422 62.100 0.028 0.000 1.121 160 T CB -0.072 68.817 68.868 0.036 0.000 0.912 160 T HN 0.517 nan 8.240 nan 0.000 0.489 161 E N 2.608 122.825 120.200 0.028 0.000 2.033 161 E HA -0.049 4.318 4.350 0.027 0.000 0.199 161 E C -0.609 176.004 176.600 0.021 0.000 1.011 161 E CA 1.727 58.144 56.400 0.028 0.000 0.815 161 E CB -1.132 28.583 29.700 0.024 0.000 0.755 161 E HN 0.427 nan 8.360 nan 0.000 0.451 162 P HA -0.125 nan 4.420 nan 0.000 0.216 162 P C 1.145 178.439 177.300 -0.010 0.000 1.150 162 P CA 1.272 64.374 63.100 0.002 0.000 0.837 162 P CB -0.029 31.671 31.700 -0.000 0.000 0.786 163 I N -0.633 119.930 120.570 -0.012 0.000 2.202 163 I HA -0.220 3.966 4.170 0.027 0.000 0.242 163 I C 2.378 178.461 176.117 -0.057 0.000 1.091 163 I CA 1.518 62.797 61.300 -0.036 0.000 1.368 163 I CB -1.000 36.985 38.000 -0.025 0.000 1.058 163 I HN -0.095 nan 8.210 nan 0.000 0.410 164 A N 1.169 123.991 122.820 0.004 0.000 1.902 164 A HA -0.198 4.139 4.320 0.027 0.000 0.217 164 A C 2.086 179.697 177.584 0.045 0.000 1.181 164 A CA 1.832 53.911 52.037 0.070 0.000 0.623 164 A CB -0.651 18.441 19.000 0.153 0.000 0.818 164 A HN 0.406 nan 8.150 nan 0.000 0.443 165 N N 0.633 119.351 118.700 0.028 0.000 2.084 165 N HA -0.126 4.631 4.740 0.027 0.000 0.190 165 N C 1.951 177.451 175.510 -0.016 0.000 1.030 165 N CA 1.692 54.756 53.050 0.023 0.000 0.849 165 N CB -0.731 37.767 38.487 0.018 0.000 1.012 165 N HN 0.450 nan 8.380 nan 0.000 0.423 166 A N 1.361 124.152 122.820 -0.047 0.000 1.917 166 A HA -0.134 4.202 4.320 0.027 0.000 0.219 166 A C 2.132 179.642 177.584 -0.124 0.000 1.182 166 A CA 1.153 53.148 52.037 -0.070 0.000 0.633 166 A CB -0.636 18.320 19.000 -0.072 0.000 0.819 166 A HN 0.131 nan 8.150 nan 0.000 0.448 167 L N -0.318 120.757 121.223 -0.248 0.000 1.994 167 L HA -0.114 4.243 4.340 0.027 0.000 0.208 167 L C 2.325 179.033 176.870 -0.270 0.000 1.071 167 L CA 2.276 56.823 54.840 -0.489 0.000 0.745 167 L CB -1.241 40.053 42.059 -1.275 0.000 0.892 167 L HN 0.473 nan 8.230 nan 0.000 0.431 168 K N -0.574 119.787 120.400 -0.065 0.000 2.218 168 K HA -0.261 4.076 4.320 0.027 0.000 0.205 168 K C 1.968 178.631 176.600 0.105 0.000 1.046 168 K CA 1.683 58.083 56.287 0.188 0.000 0.933 168 K CB 0.196 32.817 32.500 0.201 0.000 0.728 168 K HN 0.320 nan 8.250 nan 0.000 0.454 169 E N -0.417 119.801 120.200 0.030 0.000 2.045 169 E HA -0.055 4.312 4.350 0.027 0.000 0.190 169 E C 1.423 178.026 176.600 0.005 0.000 0.968 169 E CA 1.475 57.885 56.400 0.016 0.000 0.813 169 E CB 0.112 29.810 29.700 -0.004 0.000 0.780 169 E HN 0.232 nan 8.360 nan 0.000 0.455 170 S N -0.767 114.925 115.700 -0.014 0.000 2.556 170 S HA 0.061 4.547 4.470 0.027 0.000 0.216 170 S C 0.292 174.889 174.600 -0.005 0.000 0.970 170 S CA -0.534 57.652 58.200 -0.023 0.000 0.912 170 S CB -0.399 62.778 63.200 -0.039 0.000 0.790 170 S HN 0.344 nan 8.310 nan 0.000 0.504 171 Y N 3.129 123.364 120.300 -0.109 0.000 2.442 171 Y HA 0.479 5.046 4.550 0.027 0.000 0.330 171 Y C -0.023 175.834 175.900 -0.071 0.000 1.129 171 Y CA -1.003 57.039 58.100 -0.096 0.000 1.365 171 Y CB 0.129 38.545 38.460 -0.074 0.000 1.233 171 Y HN 0.281 nan 8.280 nan 0.000 0.529 172 A N 6.305 128.640 122.820 -0.810 0.000 2.356 172 A HA 0.384 4.721 4.320 0.027 0.000 0.310 172 A C -0.564 176.438 177.584 -0.970 0.000 1.075 172 A CA -0.919 50.689 52.037 -0.714 0.000 0.746 172 A CB 0.667 19.470 19.000 -0.328 0.000 1.221 172 A HN 0.848 nan 8.150 nan 0.000 0.443 173 E N 1.510 121.268 120.200 -0.738 0.000 2.418 173 E HA 0.088 4.454 4.350 0.027 0.000 0.261 173 E C -0.097 176.400 176.600 -0.171 0.000 1.070 173 E CA 0.410 56.579 56.400 -0.385 0.000 0.931 173 E CB 0.031 29.625 29.700 -0.177 0.000 0.954 173 E HN 0.703 nan 8.360 nan 0.000 0.439 174 N N 0.527 119.215 118.700 -0.020 0.000 2.716 174 N HA -0.273 4.484 4.740 0.027 0.000 0.250 174 N C -1.118 174.413 175.510 0.034 0.000 1.033 174 N CA 0.414 53.477 53.050 0.023 0.000 0.727 174 N CB -0.949 37.537 38.487 -0.001 0.000 0.950 174 N HN 0.500 nan 8.380 nan 0.000 0.541 175 A N 0.151 123.001 122.820 0.050 0.000 2.332 175 A HA 0.587 4.923 4.320 0.027 0.000 0.258 175 A C 0.943 178.605 177.584 0.130 0.000 1.087 175 A CA 0.110 52.169 52.037 0.037 0.000 0.802 175 A CB 0.425 19.410 19.000 -0.025 0.000 1.042 175 A HN 0.524 nan 8.150 nan 0.000 0.489 176 S N 0.583 116.313 115.700 0.050 0.000 2.600 176 S HA 0.214 4.700 4.470 0.027 0.000 0.265 176 S C 1.037 175.586 174.600 -0.086 0.000 1.325 176 S CA 0.064 58.297 58.200 0.054 0.000 1.002 176 S CB 0.484 63.693 63.200 0.014 0.000 0.921 176 S HN 1.225 nan 8.310 nan 0.000 0.554 177 L N 1.928 123.082 121.223 -0.114 0.000 2.046 177 L HA -0.019 4.337 4.340 0.027 0.000 0.208 177 L C 2.467 179.190 176.870 -0.244 0.000 1.077 177 L CA 2.339 56.965 54.840 -0.357 0.000 0.747 177 L CB -1.649 40.315 42.059 -0.158 0.000 0.896 177 L HN 0.956 nan 8.230 nan 0.000 0.432 178 T N -0.484 113.996 114.554 -0.124 0.000 2.777 178 T HA -0.142 4.224 4.350 0.027 0.000 0.266 178 T C 1.496 176.139 174.700 -0.094 0.000 1.040 178 T CA 1.495 63.540 62.100 -0.092 0.000 1.141 178 T CB -0.313 68.522 68.868 -0.054 0.000 0.868 178 T HN 0.412 nan 8.240 nan 0.000 0.444 179 D N 1.251 121.597 120.400 -0.090 0.000 2.117 179 D HA 0.017 4.674 4.640 0.027 0.000 0.198 179 D C 2.410 178.654 176.300 -0.093 0.000 0.982 179 D CA 1.185 55.139 54.000 -0.077 0.000 0.828 179 D CB -0.446 40.317 40.800 -0.061 0.000 0.967 179 D HN 0.377 nan 8.370 nan 0.000 0.464 180 A N 1.066 123.802 122.820 -0.139 0.000 1.883 180 A HA -0.170 4.166 4.320 0.027 0.000 0.217 180 A C 2.170 179.671 177.584 -0.138 0.000 1.186 180 A CA 1.106 53.056 52.037 -0.146 0.000 0.624 180 A CB -0.802 18.016 19.000 -0.304 0.000 0.822 180 A HN 0.228 nan 8.150 nan 0.000 0.444 181 L N -0.235 120.889 121.223 -0.165 0.000 2.012 181 L HA -0.153 4.203 4.340 0.027 0.000 0.210 181 L C 2.443 179.265 176.870 -0.081 0.000 1.073 181 L CA 2.443 57.212 54.840 -0.118 0.000 0.748 181 L CB -0.726 41.267 42.059 -0.111 0.000 0.891 181 L HN 0.460 nan 8.230 nan 0.000 0.431 182 R N -0.646 119.810 120.500 -0.074 0.000 2.066 182 R HA -0.123 4.233 4.340 0.027 0.000 0.232 182 R C 2.386 178.653 176.300 -0.056 0.000 1.131 182 R CA 1.880 57.946 56.100 -0.057 0.000 0.955 182 R CB -0.337 29.932 30.300 -0.051 0.000 0.851 182 R HN 0.428 nan 8.270 nan 0.000 0.432 183 I N 0.531 121.065 120.570 -0.059 0.000 2.151 183 I HA -0.343 3.844 4.170 0.027 0.000 0.243 183 I C 2.514 178.587 176.117 -0.074 0.000 1.080 183 I CA 1.572 62.837 61.300 -0.058 0.000 1.339 183 I CB -0.415 37.562 38.000 -0.039 0.000 1.039 183 I HN 0.327 nan 8.210 nan 0.000 0.409 184 A N 0.239 123.014 122.820 -0.075 0.000 1.855 184 A HA -0.145 4.192 4.320 0.027 0.000 0.215 184 A C 2.405 179.951 177.584 -0.063 0.000 1.191 184 A CA 1.725 53.714 52.037 -0.080 0.000 0.613 184 A CB -1.015 17.943 19.000 -0.071 0.000 0.829 184 A HN 0.230 nan 8.150 nan 0.000 0.442 185 V N 0.002 119.885 119.914 -0.050 0.000 2.392 185 V HA -0.269 3.867 4.120 0.027 0.000 0.249 185 V C 3.034 179.105 176.094 -0.038 0.000 1.059 185 V CA 1.999 64.276 62.300 -0.037 0.000 1.051 185 V CB -1.255 30.549 31.823 -0.032 0.000 0.658 185 V HN 0.631 nan 8.190 nan 0.000 0.455 186 A N 0.054 122.847 122.820 -0.044 0.000 1.858 186 A HA -0.104 4.232 4.320 0.027 0.000 0.216 186 A C 2.466 180.021 177.584 -0.048 0.000 1.190 186 A CA 2.037 54.048 52.037 -0.042 0.000 0.617 186 A CB -0.938 18.036 19.000 -0.043 0.000 0.827 186 A HN 0.574 nan 8.150 nan 0.000 0.443 187 A N -0.837 121.943 122.820 -0.067 0.000 1.948 187 A HA -0.107 4.230 4.320 0.027 0.000 0.220 187 A C 2.060 179.609 177.584 -0.058 0.000 1.177 187 A CA 1.862 53.851 52.037 -0.080 0.000 0.636 187 A CB -0.559 18.361 19.000 -0.134 0.000 0.815 187 A HN 0.446 nan 8.150 nan 0.000 0.449 188 L N -0.204 120.990 121.223 -0.048 0.000 2.093 188 L HA -0.107 4.250 4.340 0.027 0.000 0.208 188 L C 2.562 179.419 176.870 -0.021 0.000 1.085 188 L CA 1.615 56.437 54.840 -0.030 0.000 0.755 188 L CB -0.735 41.310 42.059 -0.023 0.000 0.904 188 L HN 0.370 nan 8.230 nan 0.000 0.435 189 R N -0.377 120.110 120.500 -0.023 0.000 2.083 189 R HA -0.077 4.279 4.340 0.027 0.000 0.237 189 R C 1.332 177.624 176.300 -0.014 0.000 1.137 189 R CA 0.841 56.931 56.100 -0.017 0.000 0.951 189 R CB -0.823 29.466 30.300 -0.018 0.000 0.851 189 R HN 0.406 nan 8.270 nan 0.000 0.434 204 G N -0.598 108.202 108.800 -0.002 0.000 2.705 204 G HA2 0.559 4.536 3.960 0.027 0.000 0.299 204 G HA3 0.559 4.536 3.960 0.027 0.000 0.299 204 G C 0.641 175.542 174.900 0.001 0.000 1.315 204 G CA -0.265 44.834 45.100 -0.002 0.000 1.045 204 G HN 0.438 nan 8.290 nan 0.000 0.517 205 V N 0.800 120.715 119.914 0.002 0.000 2.453 205 V HA -0.216 3.920 4.120 0.027 0.000 0.252 205 V C 3.143 179.243 176.094 0.009 0.000 1.068 205 V CA 2.591 64.894 62.300 0.005 0.000 1.070 205 V CB -0.800 31.026 31.823 0.004 0.000 0.664 205 V HN 0.791 nan 8.190 nan 0.000 0.461 206 A N 0.051 122.875 122.820 0.007 0.000 2.119 206 A HA -0.056 4.281 4.320 0.027 0.000 0.217 206 A C 2.150 179.739 177.584 0.009 0.000 1.153 206 A CA 1.522 53.564 52.037 0.007 0.000 0.692 206 A CB -0.253 18.749 19.000 0.004 0.000 0.799 206 A HN 0.699 nan 8.150 nan 0.000 0.458 207 S N -1.691 114.015 115.700 0.009 0.000 2.701 207 S HA 0.554 5.041 4.470 0.027 0.000 0.242 207 S C -0.047 174.563 174.600 0.016 0.000 1.025 207 S CA -0.485 57.722 58.200 0.011 0.000 1.016 207 S CB -0.221 62.983 63.200 0.008 0.000 0.977 207 S HN 0.229 nan 8.310 nan 0.000 0.546 208 L N 1.613 122.847 121.223 0.018 0.000 2.362 208 L HA 0.601 4.957 4.340 0.027 0.000 0.271 208 L C -0.393 176.498 176.870 0.034 0.000 1.002 208 L CA -0.493 54.361 54.840 0.023 0.000 0.818 208 L CB 2.222 44.290 42.059 0.015 0.000 1.298 208 L HN 0.246 nan 8.230 nan 0.000 0.420 209 E N 2.331 122.559 120.200 0.046 0.000 2.145 209 E HA 0.564 4.930 4.350 0.027 0.000 0.270 209 E C -1.747 174.896 176.600 0.071 0.000 0.906 209 E CA -0.537 55.901 56.400 0.063 0.000 0.761 209 E CB 1.917 31.665 29.700 0.080 0.000 1.116 209 E HN 0.305 nan 8.360 nan 0.000 0.408 210 V N 2.734 122.686 119.914 0.064 0.000 2.656 210 V HA 0.881 5.017 4.120 0.027 0.000 0.307 210 V C -0.544 175.578 176.094 0.046 0.000 1.051 210 V CA -0.465 61.872 62.300 0.062 0.000 0.893 210 V CB 1.537 33.375 31.823 0.026 0.000 0.999 210 V HN 0.844 nan 8.190 nan 0.000 0.426 211 A N 3.472 126.334 122.820 0.071 0.000 2.610 211 A HA 0.981 5.318 4.320 0.027 0.000 0.291 211 A C -1.241 176.374 177.584 0.051 0.000 1.086 211 A CA -0.436 51.566 52.037 -0.058 0.000 0.677 211 A CB 2.167 21.052 19.000 -0.190 0.000 1.278 211 A HN 1.643 nan 8.150 nan 0.000 0.414 212 V N -1.554 118.308 119.914 -0.086 0.000 3.049 212 V HA 0.725 4.861 4.120 0.027 0.000 0.309 212 V C -0.779 175.351 176.094 0.059 0.000 1.148 212 V CA -0.808 61.532 62.300 0.066 0.000 0.990 212 V CB 1.742 33.631 31.823 0.110 0.000 1.039 212 V HN 0.828 nan 8.190 nan 0.000 0.430 213 L N 2.563 123.882 121.223 0.160 0.000 2.255 213 L HA 0.487 4.844 4.340 0.027 0.000 0.289 213 L C -0.534 176.384 176.870 0.081 0.000 1.046 213 L CA -0.046 54.905 54.840 0.186 0.000 0.816 213 L CB 1.028 43.219 42.059 0.220 0.000 1.197 213 L HN 0.781 nan 8.230 nan 0.000 0.427 214 D N 2.715 123.159 120.400 0.072 0.000 2.317 214 D HA 0.274 4.930 4.640 0.027 0.000 0.234 214 D C 0.734 177.060 176.300 0.043 0.000 1.112 214 D CA -0.159 53.868 54.000 0.045 0.000 0.840 214 D CB 2.105 42.939 40.800 0.057 0.000 1.078 214 D HN 0.561 nan 8.370 nan 0.000 0.486 215 A N 4.388 127.207 122.820 -0.002 0.000 1.933 215 A HA -0.185 4.151 4.320 0.027 0.000 0.218 215 A C 1.553 179.195 177.584 0.097 0.000 1.175 215 A CA 0.823 52.869 52.037 0.015 0.000 0.628 215 A CB -0.360 18.610 19.000 -0.050 0.000 0.814 215 A HN 0.578 nan 8.150 nan 0.000 0.444 216 N N 0.666 119.425 118.700 0.097 0.000 3.111 216 N HA 0.082 4.838 4.740 0.027 0.000 0.302 216 N C -0.602 175.039 175.510 0.219 0.000 1.317 216 N CA 0.087 53.256 53.050 0.198 0.000 1.151 216 N CB -0.161 38.403 38.487 0.128 0.000 1.456 216 N HN 0.090 nan 8.380 nan 0.000 0.547 217 R N 0.351 120.984 120.500 0.222 0.000 2.575 217 R HA 0.323 4.680 4.340 0.027 0.000 0.293 217 R C -1.816 174.502 176.300 0.030 0.000 0.983 217 R CA -1.846 54.303 56.100 0.082 0.000 0.887 217 R CB 1.533 31.874 30.300 0.068 0.000 1.184 217 R HN 0.126 nan 8.270 nan 0.000 0.445 218 P HA -0.089 nan 4.420 nan 0.000 0.215 218 P C 0.708 177.975 177.300 -0.056 0.000 1.157 218 P CA 1.319 64.203 63.100 -0.360 0.000 0.863 218 P CB 0.853 32.309 31.700 -0.407 0.000 0.787 219 R N -1.548 118.936 120.500 -0.027 0.000 2.789 219 R HA 0.207 4.563 4.340 0.027 0.000 0.166 219 R C 0.604 176.915 176.300 0.020 0.000 0.957 219 R CA -0.067 56.042 56.100 0.016 0.000 1.084 219 R CB 0.705 31.000 30.300 -0.009 0.000 1.312 219 R HN -0.062 nan 8.270 nan 0.000 0.546 220 R N 0.651 121.162 120.500 0.018 0.000 2.202 220 R HA 0.309 4.666 4.340 0.027 0.000 0.334 220 R C 0.127 176.479 176.300 0.087 0.000 1.036 220 R CA 0.129 56.258 56.100 0.048 0.000 0.878 220 R CB 1.668 32.000 30.300 0.054 0.000 1.067 220 R HN 0.303 nan 8.270 nan 0.000 0.457 221 A N 4.256 127.148 122.820 0.119 0.000 2.081 221 A HA 0.007 4.344 4.320 0.027 0.000 0.214 221 A C 0.436 178.126 177.584 0.177 0.000 1.158 221 A CA 0.074 52.188 52.037 0.128 0.000 0.724 221 A CB 0.113 19.180 19.000 0.113 0.000 0.826 221 A HN 0.643 nan 8.150 nan 0.000 0.463 222 F N 2.402 122.409 119.950 0.094 0.000 2.504 222 F HA 0.433 4.976 4.527 0.027 0.000 0.369 222 F C 0.678 176.539 175.800 0.101 0.000 1.082 222 F CA -0.280 57.794 58.000 0.123 0.000 1.216 222 F CB 0.492 39.564 39.000 0.120 0.000 1.108 222 F HN 0.319 nan 8.300 nan 0.000 0.554 223 R N 5.694 125.917 120.500 -0.463 0.000 2.548 223 R HA 0.528 4.884 4.340 0.027 0.000 0.280 223 R C -1.399 174.641 176.300 -0.432 0.000 1.061 223 R CA -1.082 54.839 56.100 -0.299 0.000 0.915 223 R CB 1.367 31.619 30.300 -0.081 0.000 1.210 223 R HN 0.600 nan 8.270 nan 0.000 0.442 224 R N 2.398 122.750 120.500 -0.247 0.000 2.490 224 R HA 0.413 4.769 4.340 0.027 0.000 0.278 224 R C -0.209 176.053 176.300 -0.063 0.000 1.069 224 R CA -0.411 55.606 56.100 -0.138 0.000 1.080 224 R CB 0.923 31.232 30.300 0.014 0.000 1.030 224 R HN 0.522 nan 8.270 nan 0.000 0.491 225 I N 2.216 122.763 120.570 -0.038 0.000 2.382 225 I HA 0.221 4.408 4.170 0.027 0.000 0.285 225 I C 0.079 176.196 176.117 0.001 0.000 1.007 225 I CA -0.403 60.887 61.300 -0.017 0.000 1.142 225 I CB 1.658 39.645 38.000 -0.021 0.000 1.289 225 I HN 0.710 nan 8.210 nan 0.000 0.453 226 T N 1.346 115.905 114.554 0.008 0.000 2.887 226 T HA 0.809 5.175 4.350 0.027 0.000 0.292 226 T C 0.599 175.305 174.700 0.011 0.000 1.087 226 T CA -0.058 62.051 62.100 0.015 0.000 1.009 226 T CB 1.850 70.733 68.868 0.025 0.000 1.203 226 T HN 0.885 nan 8.240 nan 0.000 0.518 227 G N 1.894 110.701 108.800 0.012 0.000 2.651 227 G HA2 -0.379 3.598 3.960 0.027 0.000 0.315 227 G HA3 -0.379 3.598 3.960 0.027 0.000 0.315 227 G C 1.357 176.260 174.900 0.006 0.000 1.258 227 G CA 2.210 47.316 45.100 0.010 0.000 1.002 227 G HN 2.034 nan 8.290 nan 0.000 0.551 228 S N 0.377 116.081 115.700 0.005 0.000 2.370 228 S HA 0.041 4.528 4.470 0.027 0.000 0.226 228 S C 2.710 177.310 174.600 0.001 0.000 1.033 228 S CA 2.801 61.003 58.200 0.003 0.000 1.011 228 S CB -0.863 62.339 63.200 0.004 0.000 0.852 228 S HN 2.026 nan 8.310 nan 0.000 0.457 229 A N 1.864 124.685 122.820 0.002 0.000 1.902 229 A HA 0.074 4.410 4.320 0.027 0.000 0.217 229 A C 2.236 179.817 177.584 -0.005 0.000 1.181 229 A CA 1.561 53.598 52.037 -0.001 0.000 0.623 229 A CB -0.857 18.144 19.000 0.001 0.000 0.818 229 A HN 0.503 nan 8.150 nan 0.000 0.443 230 L N -0.355 120.866 121.223 -0.004 0.000 2.046 230 L HA -0.166 4.190 4.340 0.027 0.000 0.208 230 L C 2.442 179.307 176.870 -0.010 0.000 1.077 230 L CA 2.743 57.578 54.840 -0.008 0.000 0.747 230 L CB -0.803 41.255 42.059 -0.002 0.000 0.896 230 L HN 0.497 nan 8.230 nan 0.000 0.432 231 Q N -0.049 119.748 119.800 -0.006 0.000 2.084 231 Q HA -0.129 4.227 4.340 0.027 0.000 0.202 231 Q C 2.139 178.133 176.000 -0.009 0.000 0.978 231 Q CA 2.195 57.994 55.803 -0.007 0.000 0.844 231 Q CB -0.508 28.228 28.738 -0.004 0.000 0.898 231 Q HN 0.580 nan 8.270 nan 0.000 0.426 232 A N 0.155 122.970 122.820 -0.008 0.000 1.902 232 A HA -0.126 4.210 4.320 0.027 0.000 0.217 232 A C 2.168 179.744 177.584 -0.014 0.000 1.181 232 A CA 1.408 53.440 52.037 -0.009 0.000 0.623 232 A CB -0.812 18.185 19.000 -0.006 0.000 0.818 232 A HN 0.464 nan 8.150 nan 0.000 0.443 233 L N -0.343 120.870 121.223 -0.017 0.000 2.083 233 L HA -0.074 4.282 4.340 0.027 0.000 0.209 233 L C 1.206 178.058 176.870 -0.030 0.000 1.083 233 L CA 0.305 55.129 54.840 -0.027 0.000 0.752 233 L CB -0.455 41.584 42.059 -0.034 0.000 0.899 233 L HN 0.349 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.356 4.340 0.027 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502