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 3hns_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGTV LARPGTSVKM ScKASGYSFT NYWMHWVKQR PGQGLEWIGS DATA SEQUENCE IYPGNSDTNY KQKFKGKAKL TAVTSASTAY MEVNSLTNED SAVYYcTRFG DATA SEQUENCE NYVPFAYWGQ GTLVTVSAAT TTAPSVYPLV PGCSDTSGSS VTLGcLVKGY DATA SEQUENCE FPEPVTVKWN YGALSSGVRT VSSVLQSGFY SLSSLVTVPS STWPSQTVIc DATA SEQUENCE NVAHPASKTE LIKRIEPRIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 V N 3.522 123.339 119.914 -0.162 0.000 2.521 2 V HA 0.218 4.328 4.120 -0.017 0.000 0.286 2 V C 0.052 176.052 176.094 -0.157 0.000 1.034 2 V CA 0.854 62.980 62.300 -0.291 0.000 1.045 2 V CB 1.024 32.232 31.823 -1.026 0.000 0.974 2 V HN 0.192 nan 8.190 nan 0.000 0.480 3 Q N 4.395 124.165 119.800 -0.050 0.000 2.359 3 Q HA 0.650 4.979 4.340 -0.017 0.000 0.274 3 Q C -1.476 174.541 176.000 0.028 0.000 1.074 3 Q CA -0.759 55.045 55.803 0.003 0.000 0.810 3 Q CB 2.908 31.646 28.738 0.001 0.000 1.342 3 Q HN 0.614 nan 8.270 nan 0.000 0.427 4 L N 2.560 123.808 121.223 0.041 0.000 2.377 4 L HA 0.392 4.721 4.340 -0.017 0.000 0.270 4 L C -0.830 176.046 176.870 0.011 0.000 0.991 4 L CA -0.701 54.153 54.840 0.024 0.000 0.851 4 L CB 1.705 43.778 42.059 0.022 0.000 1.218 4 L HN 0.430 nan 8.230 nan 0.000 0.420 5 Q N 3.391 123.180 119.800 -0.019 0.000 2.372 5 Q HA 0.339 4.669 4.340 -0.017 0.000 0.259 5 Q C -0.975 175.009 176.000 -0.026 0.000 0.993 5 Q CA -0.152 55.640 55.803 -0.017 0.000 0.854 5 Q CB 1.242 29.963 28.738 -0.028 0.000 1.231 5 Q HN 0.474 nan 8.270 nan 0.000 0.462 6 Q N 1.450 121.246 119.800 -0.006 0.000 2.227 6 Q HA 0.474 4.803 4.340 -0.017 0.000 0.245 6 Q C -0.153 175.855 176.000 0.013 0.000 0.926 6 Q CA -0.650 55.159 55.803 0.011 0.000 0.895 6 Q CB 1.382 30.136 28.738 0.025 0.000 1.230 6 Q HN 0.857 nan 8.270 nan 0.000 0.450 7 S N 0.228 115.946 115.700 0.029 0.000 2.596 7 S HA 0.326 4.785 4.470 -0.017 0.000 0.260 7 S C 0.559 175.166 174.600 0.011 0.000 1.336 7 S CA -0.543 57.669 58.200 0.020 0.000 0.993 7 S CB 0.476 63.697 63.200 0.036 0.000 0.923 7 S HN 0.708 nan 8.310 nan 0.000 0.567 8 G N -0.286 108.512 108.800 -0.003 0.000 2.621 8 G HA2 0.406 4.355 3.960 -0.017 0.000 0.271 8 G HA3 0.406 4.355 3.960 -0.017 0.000 0.271 8 G C 0.036 174.923 174.900 -0.022 0.000 1.236 8 G CA -0.493 44.596 45.100 -0.019 0.000 0.958 8 G HN 0.871 nan 8.290 nan 0.000 0.512 9 T N -1.286 113.242 114.554 -0.042 0.000 2.937 9 T HA 0.313 4.652 4.350 -0.017 0.000 0.316 9 T C -0.107 174.567 174.700 -0.044 0.000 1.079 9 T CA 0.016 62.088 62.100 -0.047 0.000 1.131 9 T CB 0.196 69.016 68.868 -0.080 0.000 1.000 9 T HN 0.334 nan 8.240 nan 0.000 0.549 10 V N 5.840 125.737 119.914 -0.029 0.000 2.638 10 V HA 0.517 4.626 4.120 -0.017 0.000 0.306 10 V C -0.463 175.620 176.094 -0.018 0.000 1.052 10 V CA -1.023 61.264 62.300 -0.022 0.000 0.885 10 V CB 1.657 33.475 31.823 -0.009 0.000 0.999 10 V HN 0.821 nan 8.190 nan 0.000 0.424 11 L N 4.568 125.780 121.223 -0.018 0.000 2.295 11 L HA 0.946 5.276 4.340 -0.017 0.000 0.285 11 L C 0.024 176.913 176.870 0.032 0.000 1.035 11 L CA 0.036 54.881 54.840 0.009 0.000 0.806 11 L CB 1.115 43.181 42.059 0.012 0.000 1.214 11 L HN 0.854 nan 8.230 nan 0.000 0.426 12 A N 5.294 128.143 122.820 0.050 0.000 2.486 12 A HA 0.732 5.042 4.320 -0.017 0.000 0.300 12 A C -0.597 177.021 177.584 0.057 0.000 1.048 12 A CA -0.843 51.220 52.037 0.043 0.000 0.696 12 A CB 1.170 20.185 19.000 0.025 0.000 1.278 12 A HN 0.734 nan 8.150 nan 0.000 0.405 13 R N 1.245 121.773 120.500 0.046 0.000 2.641 13 R HA 0.350 4.680 4.340 -0.017 0.000 0.269 13 R C -2.466 173.855 176.300 0.035 0.000 1.074 13 R CA -1.381 54.745 56.100 0.043 0.000 1.133 13 R CB 0.162 30.480 30.300 0.031 0.000 1.029 13 R HN 0.413 nan 8.270 nan 0.000 0.488 14 P HA -0.040 nan 4.420 nan 0.000 0.265 14 P C 0.509 177.819 177.300 0.017 0.000 1.193 14 P CA 0.875 63.991 63.100 0.027 0.000 0.765 14 P CB 0.612 32.326 31.700 0.023 0.000 0.823 15 G N 1.248 110.056 108.800 0.014 0.000 2.217 15 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.246 15 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.246 15 G C 0.484 175.384 174.900 0.000 0.000 0.990 15 G CA 0.447 45.550 45.100 0.005 0.000 0.627 15 G HN 0.813 nan 8.290 nan 0.000 0.522 16 T N -0.837 113.718 114.554 0.003 0.000 2.814 16 T HA 0.722 5.062 4.350 -0.017 0.000 0.284 16 T C 0.536 175.229 174.700 -0.012 0.000 0.998 16 T CA 0.682 62.779 62.100 -0.004 0.000 0.935 16 T CB 1.686 70.554 68.868 0.000 0.000 1.167 16 T HN 1.594 nan 8.240 nan 0.000 0.545 17 S N -0.690 114.996 115.700 -0.022 0.000 2.600 17 S HA 0.742 5.202 4.470 -0.017 0.000 0.300 17 S C -0.447 174.126 174.600 -0.045 0.000 1.087 17 S CA -0.676 57.501 58.200 -0.038 0.000 0.965 17 S CB 1.294 64.465 63.200 -0.048 0.000 1.089 17 S HN 1.456 nan 8.310 nan 0.000 0.496 18 V N -1.018 118.856 119.914 -0.067 0.000 2.735 18 V HA 0.775 4.884 4.120 -0.017 0.000 0.310 18 V C -0.730 175.301 176.094 -0.105 0.000 1.061 18 V CA -0.900 61.356 62.300 -0.075 0.000 0.913 18 V CB 1.462 33.239 31.823 -0.076 0.000 1.005 18 V HN 1.107 nan 8.190 nan 0.000 0.428 19 K N 5.143 125.495 120.400 -0.079 0.000 2.450 19 K HA 0.732 5.041 4.320 -0.017 0.000 0.257 19 K C -0.605 175.985 176.600 -0.017 0.000 0.953 19 K CA -0.701 55.542 56.287 -0.073 0.000 0.844 19 K CB 1.663 34.124 32.500 -0.064 0.000 1.103 19 K HN 1.029 nan 8.250 nan 0.000 0.429 20 M N 1.081 120.657 119.600 -0.040 0.000 2.644 20 M HA 0.553 5.022 4.480 -0.017 0.000 0.316 20 M C -0.704 175.670 176.300 0.124 0.000 1.200 20 M CA -0.633 54.686 55.300 0.032 0.000 0.944 20 M CB 1.950 34.551 32.600 0.003 0.000 1.691 20 M HN 0.482 nan 8.290 nan 0.000 0.471 21 S N 0.743 116.523 115.700 0.134 0.000 2.566 21 S HA 0.745 5.205 4.470 -0.017 0.000 0.298 21 S C -1.033 173.607 174.600 0.068 0.000 1.083 21 S CA -0.784 57.414 58.200 -0.004 0.000 0.978 21 S CB 1.867 65.002 63.200 -0.110 0.000 1.073 21 S HN 1.011 nan 8.310 nan 0.000 0.491 22 c N 2.920 121.499 118.600 -0.035 0.000 2.654 22 c HA 0.616 5.175 4.570 -0.017 0.000 0.315 22 c C -0.475 173.525 174.090 -0.150 0.000 1.054 22 c CA -0.548 55.745 56.329 -0.059 0.000 1.419 22 c CB -0.567 41.863 42.510 -0.133 0.000 1.889 22 c HN 1.083 nan 8.230 nan 0.000 0.447 23 K N 4.395 124.701 120.400 -0.156 0.000 2.227 23 K HA 0.700 5.009 4.320 -0.017 0.000 0.280 23 K C -0.003 176.500 176.600 -0.162 0.000 1.041 23 K CA -0.016 56.145 56.287 -0.211 0.000 0.905 23 K CB 1.030 33.422 32.500 -0.180 0.000 1.068 23 K HN 0.833 nan 8.250 nan 0.000 0.470 24 A N 3.040 125.721 122.820 -0.232 0.000 2.312 24 A HA 0.577 4.887 4.320 -0.017 0.000 0.326 24 A C -0.846 176.594 177.584 -0.240 0.000 1.172 24 A CA -0.571 51.384 52.037 -0.137 0.000 0.821 24 A CB 0.896 19.888 19.000 -0.013 0.000 1.166 24 A HN 0.820 nan 8.150 nan 0.000 0.493 25 S N 0.135 115.747 115.700 -0.147 0.000 2.588 25 S HA 0.750 5.210 4.470 -0.017 0.000 0.275 25 S C 0.407 174.965 174.600 -0.071 0.000 1.130 25 S CA -0.047 58.061 58.200 -0.153 0.000 0.855 25 S CB 1.295 64.435 63.200 -0.101 0.000 1.116 25 S HN 2.572 nan 8.310 nan 0.000 0.472 26 G N 0.050 108.807 108.800 -0.072 0.000 2.141 26 G HA2 -0.118 3.831 3.960 -0.017 0.000 0.242 26 G HA3 -0.118 3.831 3.960 -0.017 0.000 0.242 26 G C -0.317 174.631 174.900 0.081 0.000 0.982 26 G CA 0.890 45.987 45.100 -0.005 0.000 0.662 26 G HN 2.099 nan 8.290 nan 0.000 0.527 27 Y N -1.834 118.421 120.300 -0.076 0.000 2.713 27 Y HA 0.676 5.216 4.550 -0.016 0.000 0.335 27 Y C -0.070 175.862 175.900 0.054 0.000 1.222 27 Y CA -0.972 57.105 58.100 -0.039 0.000 1.061 27 Y CB 0.436 38.794 38.460 -0.170 0.000 1.314 27 Y HN 0.786 nan 8.280 nan 0.000 0.453 28 S N 1.892 117.722 115.700 0.217 0.000 2.423 28 S HA 0.109 4.568 4.470 -0.017 0.000 0.302 28 S C 0.582 175.261 174.600 0.132 0.000 1.143 28 S CA -0.540 57.733 58.200 0.122 0.000 1.080 28 S CB -0.343 62.959 63.200 0.171 0.000 1.081 28 S HN 0.734 nan 8.310 nan 0.000 0.522 29 F N 4.806 124.560 119.950 -0.326 0.000 2.115 29 F HA -0.199 4.317 4.527 -0.019 0.000 0.300 29 F C 2.459 178.215 175.800 -0.073 0.000 1.092 29 F CA 2.327 60.147 58.000 -0.300 0.000 1.245 29 F CB -0.986 37.833 39.000 -0.302 0.000 0.995 29 F HN 0.706 nan 8.300 nan 0.000 0.481 30 T N -3.083 111.344 114.554 -0.211 0.000 3.160 30 T HA 0.001 4.340 4.350 -0.017 0.000 0.257 30 T C 1.107 175.468 174.700 -0.565 0.000 1.147 30 T CA 1.035 62.864 62.100 -0.451 0.000 1.064 30 T CB -0.785 67.943 68.868 -0.233 0.000 0.949 30 T HN 0.375 nan 8.240 nan 0.000 0.526 31 N N -0.143 118.404 118.700 -0.254 0.000 2.214 31 N HA 0.273 5.003 4.740 -0.017 0.000 0.214 31 N C -1.250 174.065 175.510 -0.326 0.000 1.132 31 N CA -0.312 52.599 53.050 -0.232 0.000 0.856 31 N CB 0.410 38.828 38.487 -0.113 0.000 1.020 31 N HN 0.411 nan 8.380 nan 0.000 0.509 32 Y N -1.088 119.155 120.300 -0.094 0.000 2.457 32 Y HA 0.324 4.863 4.550 -0.018 0.000 0.343 32 Y C -0.885 175.067 175.900 0.087 0.000 0.994 32 Y CA -1.397 56.789 58.100 0.143 0.000 1.031 32 Y CB 0.734 39.268 38.460 0.124 0.000 1.246 32 Y HN -0.033 nan 8.280 nan 0.000 0.449 33 W N 4.101 125.673 121.300 0.455 0.000 2.251 33 W HA 0.343 4.994 4.660 -0.016 0.000 0.327 33 W C 0.030 176.749 176.519 0.334 0.000 1.361 33 W CA -0.094 57.473 57.345 0.370 0.000 1.234 33 W CB 0.405 30.113 29.460 0.413 0.000 1.212 33 W HN 0.295 nan 8.180 nan 0.000 0.557 34 M N 4.923 124.734 119.600 0.353 0.000 2.149 34 M HA 0.295 4.764 4.480 -0.017 0.000 0.342 34 M C -0.654 175.735 176.300 0.148 0.000 1.068 34 M CA -0.103 55.325 55.300 0.212 0.000 0.991 34 M CB 0.411 33.065 32.600 0.090 0.000 1.596 34 M HN 0.374 nan 8.290 nan 0.000 0.439 35 H N 2.718 121.744 119.070 -0.073 0.000 2.567 35 H HA 0.424 4.970 4.556 -0.017 0.000 0.345 35 H C -1.498 173.556 175.328 -0.456 0.000 1.169 35 H CA -0.404 55.592 56.048 -0.087 0.000 1.227 35 H CB 1.272 31.049 29.762 0.026 0.000 1.607 35 H HN 0.690 nan 8.280 nan 0.000 0.534 36 W N 0.924 122.124 121.300 -0.165 0.000 2.702 36 W HA 0.476 5.126 4.660 -0.016 0.000 0.331 36 W C -0.981 175.435 176.519 -0.171 0.000 1.049 36 W CA -0.476 56.768 57.345 -0.169 0.000 1.230 36 W CB 1.600 30.950 29.460 -0.182 0.000 1.408 36 W HN 0.144 nan 8.180 nan 0.000 0.492 37 V N 2.813 122.846 119.914 0.198 0.000 2.709 37 V HA 0.438 4.547 4.120 -0.017 0.000 0.308 37 V C -0.566 175.708 176.094 0.300 0.000 1.062 37 V CA -1.594 60.842 62.300 0.227 0.000 0.901 37 V CB 1.903 33.876 31.823 0.250 0.000 1.003 37 V HN 0.426 nan 8.190 nan 0.000 0.425 38 K N 3.465 123.979 120.400 0.190 0.000 2.235 38 K HA 0.554 4.864 4.320 -0.017 0.000 0.266 38 K C -0.713 175.914 176.600 0.044 0.000 0.980 38 K CA -0.511 55.774 56.287 -0.004 0.000 0.849 38 K CB 1.447 33.957 32.500 0.016 0.000 1.098 38 K HN 0.766 nan 8.250 nan 0.000 0.445 39 Q N 4.665 124.451 119.800 -0.024 0.000 2.413 39 Q HA 0.212 4.542 4.340 -0.017 0.000 0.258 39 Q C -1.307 174.675 176.000 -0.029 0.000 1.037 39 Q CA -0.672 55.163 55.803 0.054 0.000 0.764 39 Q CB 1.168 30.018 28.738 0.187 0.000 1.217 39 Q HN 0.522 nan 8.270 nan 0.000 0.490 40 R N 4.373 124.873 120.500 -0.000 0.000 2.407 40 R HA 0.485 4.814 4.340 -0.017 0.000 0.303 40 R C -2.355 173.966 176.300 0.035 0.000 0.981 40 R CA -1.995 54.109 56.100 0.006 0.000 0.905 40 R CB 0.977 31.293 30.300 0.027 0.000 1.099 40 R HN 0.411 nan 8.270 nan 0.000 0.459 41 P HA 0.010 nan 4.420 nan 0.000 0.263 41 P C 0.178 177.505 177.300 0.046 0.000 1.195 41 P CA 0.839 63.965 63.100 0.044 0.000 0.762 41 P CB 0.747 32.476 31.700 0.049 0.000 0.799 42 G N 3.039 111.865 108.800 0.044 0.000 2.148 42 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.254 42 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.254 42 G C 0.536 175.464 174.900 0.048 0.000 0.981 42 G CA -0.127 44.998 45.100 0.043 0.000 0.670 42 G HN 0.557 nan 8.290 nan 0.000 0.528 43 Q N -0.533 119.300 119.800 0.055 0.000 2.112 43 Q HA 0.396 4.726 4.340 -0.017 0.000 0.222 43 Q C 1.643 177.691 176.000 0.079 0.000 0.798 43 Q CA 0.708 56.552 55.803 0.068 0.000 1.060 43 Q CB 0.639 29.422 28.738 0.075 0.000 1.184 43 Q HN 1.501 nan 8.270 nan 0.000 0.475 44 G N 1.907 110.748 108.800 0.068 0.000 2.634 44 G HA2 -0.322 3.628 3.960 -0.017 0.000 0.309 44 G HA3 -0.322 3.628 3.960 -0.017 0.000 0.309 44 G C -0.207 174.751 174.900 0.095 0.000 1.265 44 G CA 0.180 45.323 45.100 0.072 0.000 0.998 44 G HN 0.296 nan 8.290 nan 0.000 0.551 45 L N 0.434 121.730 121.223 0.121 0.000 2.362 45 L HA 0.730 5.060 4.340 -0.017 0.000 0.271 45 L C -0.051 176.949 176.870 0.216 0.000 1.002 45 L CA -0.544 54.398 54.840 0.170 0.000 0.818 45 L CB 2.181 44.352 42.059 0.186 0.000 1.298 45 L HN 0.776 nan 8.230 nan 0.000 0.420 46 E N 1.592 121.943 120.200 0.251 0.000 2.246 46 E HA 0.185 4.525 4.350 -0.017 0.000 0.266 46 E C -1.742 175.068 176.600 0.351 0.000 0.880 46 E CA -0.742 55.843 56.400 0.308 0.000 0.762 46 E CB 1.576 31.463 29.700 0.313 0.000 1.180 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.538 127.967 121.300 0.216 0.000 2.266 47 W HA 0.257 4.907 4.660 -0.015 0.000 0.317 47 W C -0.125 176.481 176.519 0.145 0.000 1.310 47 W CA -0.077 57.386 57.345 0.197 0.000 1.207 47 W CB 0.526 30.122 29.460 0.226 0.000 1.199 47 W HN 0.671 nan 8.180 nan 0.000 0.544 48 I N 4.340 124.555 120.570 -0.592 0.000 2.685 48 I HA 0.376 4.536 4.170 -0.017 0.000 0.251 48 I C 1.413 176.893 176.117 -1.061 0.000 1.102 48 I CA 0.854 61.642 61.300 -0.855 0.000 1.442 48 I CB -0.355 37.133 38.000 -0.854 0.000 1.194 48 I HN 0.568 nan 8.210 nan 0.000 0.448 49 G N -0.145 107.737 108.800 -1.530 0.000 2.315 49 G HA2 0.427 4.377 3.960 -0.017 0.000 0.294 49 G HA3 0.427 4.377 3.960 -0.017 0.000 0.294 49 G C -1.518 172.960 174.900 -0.704 0.000 1.300 49 G CA 0.066 44.329 45.100 -1.395 0.000 0.843 49 G HN 0.228 nan 8.290 nan 0.000 0.527 50 S N -1.492 113.971 115.700 -0.396 0.000 2.607 50 S HA 0.845 5.305 4.470 -0.017 0.000 0.273 50 S C -1.149 173.499 174.600 0.080 0.000 1.148 50 S CA -0.725 57.364 58.200 -0.184 0.000 0.833 50 S CB 2.129 64.938 63.200 -0.652 0.000 1.130 50 S HN 1.593 nan 8.310 nan 0.000 0.470 51 I N 1.059 121.753 120.570 0.207 0.000 2.686 51 I HA 0.528 4.688 4.170 -0.017 0.000 0.295 51 I C -2.134 173.900 176.117 -0.140 0.000 1.114 51 I CA -0.983 60.366 61.300 0.082 0.000 1.038 51 I CB 2.027 40.052 38.000 0.041 0.000 1.238 51 I HN 0.916 nan 8.210 nan 0.000 0.420 52 Y N 9.232 129.082 120.300 -0.751 0.000 2.504 52 Y HA 0.482 5.022 4.550 -0.017 0.000 0.339 52 Y C -2.140 173.437 175.900 -0.538 0.000 0.974 52 Y CA -2.163 55.341 58.100 -0.994 0.000 1.232 52 Y CB 1.163 38.631 38.460 -1.653 0.000 1.108 52 Y HN 0.418 nan 8.280 nan 0.000 0.509 53 P HA -0.109 nan 4.420 nan 0.000 0.221 53 P C 1.521 178.557 177.300 -0.439 0.000 1.145 53 P CA 1.772 64.537 63.100 -0.559 0.000 0.795 53 P CB 0.327 31.437 31.700 -0.983 0.000 0.775 54 G N 0.682 109.090 108.800 -0.653 0.000 2.422 54 G HA2 -0.242 3.708 3.960 -0.017 0.000 0.218 54 G HA3 -0.242 3.708 3.960 -0.017 0.000 0.218 54 G C 1.120 175.975 174.900 -0.075 0.000 1.146 54 G CA 1.155 46.067 45.100 -0.313 0.000 0.769 54 G HN 0.401 nan 8.290 nan 0.000 0.547 55 N N -2.547 116.149 118.700 -0.006 0.000 2.143 55 N HA 0.099 4.829 4.740 -0.017 0.000 0.229 55 N C 0.650 176.157 175.510 -0.005 0.000 1.294 55 N CA 0.662 53.723 53.050 0.019 0.000 0.883 55 N CB 0.424 38.943 38.487 0.052 0.000 1.148 55 N HN 0.045 nan 8.380 nan 0.000 0.511 56 S N -0.870 114.803 115.700 -0.045 0.000 3.261 56 S HA -0.173 4.287 4.470 -0.017 0.000 0.287 56 S C -0.663 173.930 174.600 -0.011 0.000 1.281 56 S CA 0.873 59.055 58.200 -0.031 0.000 1.053 56 S CB -1.797 61.405 63.200 0.003 0.000 1.251 56 S HN 0.547 nan 8.310 nan 0.000 0.659 57 D N 2.719 123.101 120.400 -0.030 0.000 2.424 57 D HA 0.427 5.057 4.640 -0.017 0.000 0.244 57 D C 0.709 177.047 176.300 0.063 0.000 1.134 57 D CA 1.046 55.061 54.000 0.024 0.000 0.881 57 D CB 0.810 41.630 40.800 0.033 0.000 1.191 57 D HN 0.553 nan 8.370 nan 0.000 0.445 58 T N -0.673 113.969 114.554 0.147 0.000 2.907 58 T HA 0.720 5.059 4.350 -0.017 0.000 0.292 58 T C -0.448 174.326 174.700 0.124 0.000 1.043 58 T CA -1.129 61.035 62.100 0.108 0.000 1.003 58 T CB 1.691 70.562 68.868 0.004 0.000 1.084 58 T HN 0.395 nan 8.240 nan 0.000 0.483 59 N N -0.474 118.209 118.700 -0.028 0.000 2.455 59 N HA 0.665 5.395 4.740 -0.017 0.000 0.278 59 N C -2.062 173.258 175.510 -0.317 0.000 1.291 59 N CA -0.981 52.071 53.050 0.004 0.000 0.780 59 N CB 1.058 39.631 38.487 0.143 0.000 1.520 59 N HN 0.744 nan 8.380 nan 0.000 0.486 60 Y N -1.352 119.022 120.300 0.124 0.000 2.534 60 Y HA 0.396 4.935 4.550 -0.019 0.000 0.345 60 Y C -0.010 176.008 175.900 0.196 0.000 1.031 60 Y CA -1.051 57.054 58.100 0.009 0.000 1.022 60 Y CB 2.095 40.584 38.460 0.049 0.000 1.292 60 Y HN 0.544 nan 8.280 nan 0.000 0.459 61 K N 1.528 122.134 120.400 0.344 0.000 2.401 61 K HA -0.019 4.290 4.320 -0.017 0.000 0.278 61 K C 1.041 177.864 176.600 0.371 0.000 1.018 61 K CA 0.036 56.625 56.287 0.503 0.000 0.981 61 K CB 1.084 33.940 32.500 0.592 0.000 0.933 61 K HN 0.794 nan 8.250 nan 0.000 0.477 62 Q N 3.929 123.885 119.800 0.259 0.000 2.133 62 Q HA -0.266 4.064 4.340 -0.017 0.000 0.208 62 Q C 1.395 177.438 176.000 0.071 0.000 0.991 62 Q CA 2.528 58.420 55.803 0.149 0.000 0.867 62 Q CB -0.050 28.750 28.738 0.103 0.000 0.911 62 Q HN 0.726 nan 8.270 nan 0.000 0.417 63 K N -1.480 118.930 120.400 0.017 0.000 2.280 63 K HA -0.134 4.175 4.320 -0.017 0.000 0.202 63 K C 1.184 177.609 176.600 -0.291 0.000 1.047 63 K CA 1.359 57.544 56.287 -0.171 0.000 0.942 63 K CB -0.313 32.017 32.500 -0.285 0.000 0.739 63 K HN 0.218 nan 8.250 nan 0.000 0.457 64 F N 1.906 121.876 119.950 0.034 0.000 2.776 64 F HA 0.209 4.726 4.527 -0.018 0.000 0.300 64 F C 0.268 175.977 175.800 -0.151 0.000 1.116 64 F CA -0.226 57.769 58.000 -0.008 0.000 1.375 64 F CB 0.172 39.208 39.000 0.060 0.000 1.109 64 F HN -0.230 nan 8.300 nan 0.000 0.585 65 K N 0.604 120.973 120.400 -0.052 0.000 2.436 65 K HA 0.270 4.580 4.320 -0.017 0.000 0.282 65 K C 1.228 177.714 176.600 -0.190 0.000 1.044 65 K CA 0.831 56.963 56.287 -0.258 0.000 1.028 65 K CB -0.005 32.411 32.500 -0.140 0.000 0.919 65 K HN 0.355 nan 8.250 nan 0.000 0.474 66 G N 2.665 111.318 108.800 -0.245 0.000 2.179 66 G HA2 -0.332 3.617 3.960 -0.017 0.000 0.260 66 G HA3 -0.332 3.617 3.960 -0.017 0.000 0.260 66 G C 0.924 175.765 174.900 -0.098 0.000 0.977 66 G CA 0.879 45.890 45.100 -0.147 0.000 0.641 66 G HN 0.593 nan 8.290 nan 0.000 0.533 67 K N 0.405 120.763 120.400 -0.069 0.000 2.286 67 K HA 0.716 5.025 4.320 -0.017 0.000 0.203 67 K C 1.184 177.801 176.600 0.028 0.000 1.078 67 K CA 1.528 57.818 56.287 0.004 0.000 0.957 67 K CB 0.153 32.681 32.500 0.047 0.000 1.018 67 K HN 1.029 nan 8.250 nan 0.000 0.484 68 A N 0.823 123.677 122.820 0.056 0.000 2.337 68 A HA 0.694 5.004 4.320 -0.017 0.000 0.329 68 A C -1.321 176.241 177.584 -0.036 0.000 1.146 68 A CA -0.549 51.482 52.037 -0.011 0.000 0.800 68 A CB 1.193 20.182 19.000 -0.019 0.000 1.220 68 A HN 0.116 nan 8.150 nan 0.000 0.472 69 K N 2.275 122.639 120.400 -0.060 0.000 2.463 69 K HA 0.631 4.940 4.320 -0.017 0.000 0.255 69 K C -1.663 174.926 176.600 -0.018 0.000 0.942 69 K CA -0.200 56.090 56.287 0.006 0.000 0.814 69 K CB 0.848 33.320 32.500 -0.047 0.000 1.122 69 K HN 0.596 nan 8.250 nan 0.000 0.425 70 L N 4.422 125.704 121.223 0.099 0.000 2.282 70 L HA 0.569 4.898 4.340 -0.017 0.000 0.288 70 L C 0.116 177.019 176.870 0.055 0.000 1.033 70 L CA -0.711 54.111 54.840 -0.031 0.000 0.807 70 L CB 1.542 43.545 42.059 -0.093 0.000 1.209 70 L HN 0.880 nan 8.230 nan 0.000 0.423 71 T N -0.072 114.535 114.554 0.089 0.000 2.864 71 T HA 0.916 5.255 4.350 -0.017 0.000 0.289 71 T C -0.668 174.190 174.700 0.263 0.000 1.082 71 T CA -0.891 61.295 62.100 0.143 0.000 1.009 71 T CB 2.484 71.410 68.868 0.097 0.000 1.234 71 T HN 0.697 nan 8.240 nan 0.000 0.526 72 A N 0.443 123.419 122.820 0.260 0.000 2.547 72 A HA 0.694 5.004 4.320 -0.017 0.000 0.297 72 A C -1.316 176.456 177.584 0.315 0.000 1.056 72 A CA -0.786 51.467 52.037 0.360 0.000 0.688 72 A CB 1.797 20.973 19.000 0.293 0.000 1.282 72 A HN 0.952 nan 8.150 nan 0.000 0.400 73 V N 2.659 122.782 119.914 0.349 0.000 2.326 73 V HA 0.277 4.386 4.120 -0.017 0.000 0.281 73 V C 1.123 177.311 176.094 0.157 0.000 1.015 73 V CA 0.081 62.511 62.300 0.217 0.000 0.823 73 V CB 0.750 32.697 31.823 0.208 0.000 1.009 73 V HN 1.046 nan 8.190 nan 0.000 0.436 74 T N 2.562 117.222 114.554 0.177 0.000 2.684 74 T HA -0.196 4.143 4.350 -0.017 0.000 0.267 74 T C 2.092 176.809 174.700 0.028 0.000 1.036 74 T CA 2.199 64.403 62.100 0.172 0.000 1.148 74 T CB -0.086 68.855 68.868 0.123 0.000 0.863 74 T HN 0.863 nan 8.240 nan 0.000 0.436 75 S N 1.685 117.391 115.700 0.011 0.000 2.419 75 S HA 0.039 4.498 4.470 -0.017 0.000 0.235 75 S C 2.056 176.617 174.600 -0.065 0.000 1.019 75 S CA 0.885 59.072 58.200 -0.022 0.000 0.982 75 S CB -0.364 62.831 63.200 -0.008 0.000 0.789 75 S HN 0.525 nan 8.310 nan 0.000 0.490 76 A N 0.332 123.098 122.820 -0.091 0.000 2.348 76 A HA 0.614 4.924 4.320 -0.017 0.000 0.224 76 A C 1.155 178.546 177.584 -0.321 0.000 1.227 76 A CA 0.560 52.514 52.037 -0.139 0.000 0.885 76 A CB -0.489 18.483 19.000 -0.047 0.000 0.933 76 A HN 0.946 nan 8.150 nan 0.000 0.506 77 S N -0.120 115.280 115.700 -0.500 0.000 3.549 77 S HA -0.151 4.308 4.470 -0.017 0.000 0.366 77 S C -0.001 173.766 174.600 -1.388 0.000 1.012 77 S CA 1.082 58.617 58.200 -1.108 0.000 1.141 77 S CB -1.624 61.192 63.200 -0.640 0.000 0.910 77 S HN 0.749 nan 8.310 nan 0.000 0.471 78 T N 1.859 115.782 114.554 -1.052 0.000 2.881 78 T HA 0.710 5.050 4.350 -0.017 0.000 0.290 78 T C -0.163 174.350 174.700 -0.312 0.000 1.000 78 T CA 0.119 61.840 62.100 -0.631 0.000 0.978 78 T CB 1.767 70.332 68.868 -0.504 0.000 0.997 78 T HN 0.699 nan 8.240 nan 0.000 0.443 79 A N 2.982 125.747 122.820 -0.092 0.000 2.306 79 A HA 0.830 5.139 4.320 -0.017 0.000 0.314 79 A C -1.396 176.192 177.584 0.007 0.000 1.164 79 A CA -0.526 51.643 52.037 0.220 0.000 0.822 79 A CB 0.438 19.712 19.000 0.457 0.000 1.130 79 A HN 0.807 nan 8.150 nan 0.000 0.496 80 Y N 0.159 120.616 120.300 0.262 0.000 2.499 80 Y HA 0.656 5.201 4.550 -0.008 0.000 0.347 80 Y C 0.023 175.717 175.900 -0.343 0.000 0.987 80 Y CA -0.635 57.480 58.100 0.025 0.000 1.044 80 Y CB 2.369 40.813 38.460 -0.025 0.000 1.245 80 Y HN 0.711 nan 8.280 nan 0.000 0.461 81 M N 2.554 121.832 119.600 -0.538 0.000 2.259 81 M HA 0.412 4.881 4.480 -0.017 0.000 0.304 81 M C -1.632 174.419 176.300 -0.415 0.000 1.019 81 M CA -0.403 54.442 55.300 -0.759 0.000 0.922 81 M CB 1.698 33.381 32.600 -1.528 0.000 1.600 81 M HN 0.815 nan 8.290 nan 0.000 0.433 82 E N 4.119 124.150 120.200 -0.282 0.000 2.129 82 E HA 0.533 4.872 4.350 -0.017 0.000 0.268 82 E C -1.804 174.684 176.600 -0.187 0.000 0.900 82 E CA -0.701 55.581 56.400 -0.198 0.000 0.755 82 E CB 1.597 31.217 29.700 -0.133 0.000 1.117 82 E HN 0.596 nan 8.360 nan 0.000 0.410 83 V N 5.196 124.997 119.914 -0.188 0.000 2.384 83 V HA 0.277 4.386 4.120 -0.017 0.000 0.287 83 V C 0.007 176.053 176.094 -0.080 0.000 1.020 83 V CA -0.871 61.347 62.300 -0.137 0.000 0.850 83 V CB 1.027 32.737 31.823 -0.189 0.000 0.987 83 V HN 0.768 nan 8.190 nan 0.000 0.436 84 N N 1.711 120.382 118.700 -0.049 0.000 2.530 84 N HA 0.407 5.137 4.740 -0.017 0.000 0.283 84 N C 0.060 175.561 175.510 -0.015 0.000 1.238 84 N CA -0.311 52.718 53.050 -0.036 0.000 0.971 84 N CB 1.033 39.496 38.487 -0.041 0.000 1.195 84 N HN 0.475 nan 8.380 nan 0.000 0.583 85 S N -1.272 114.420 115.700 -0.013 0.000 3.550 85 S HA -0.162 4.298 4.470 -0.017 0.000 0.372 85 S C -0.172 174.434 174.600 0.009 0.000 0.966 85 S CA 0.115 58.313 58.200 -0.004 0.000 1.229 85 S CB -2.003 61.192 63.200 -0.009 0.000 0.917 85 S HN 0.472 nan 8.310 nan 0.000 0.496 86 L N 1.615 122.846 121.223 0.014 0.000 2.453 86 L HA 0.315 4.645 4.340 -0.017 0.000 0.272 86 L C 1.234 178.128 176.870 0.039 0.000 1.182 86 L CA 0.373 55.233 54.840 0.033 0.000 0.858 86 L CB 0.410 42.489 42.059 0.033 0.000 1.120 86 L HN 0.571 nan 8.230 nan 0.000 0.474 87 T N -1.613 112.973 114.554 0.054 0.000 2.910 87 T HA 0.297 4.637 4.350 -0.017 0.000 0.287 87 T C 0.726 175.468 174.700 0.069 0.000 1.050 87 T CA -0.878 61.253 62.100 0.051 0.000 1.011 87 T CB 1.254 70.147 68.868 0.041 0.000 1.195 87 T HN 0.424 nan 8.240 nan 0.000 0.540 88 N N 0.345 119.083 118.700 0.062 0.000 2.272 88 N HA -0.047 4.683 4.740 -0.017 0.000 0.185 88 N C 1.419 176.979 175.510 0.084 0.000 1.014 88 N CA 1.021 54.115 53.050 0.074 0.000 0.870 88 N CB -0.393 38.131 38.487 0.061 0.000 0.975 88 N HN 0.717 nan 8.380 nan 0.000 0.433 89 E N 0.141 120.388 120.200 0.077 0.000 2.409 89 E HA -0.083 4.257 4.350 -0.017 0.000 0.198 89 E C 0.535 177.212 176.600 0.128 0.000 1.024 89 E CA 0.678 57.130 56.400 0.086 0.000 0.861 89 E CB 0.024 29.765 29.700 0.068 0.000 0.788 89 E HN 0.383 nan 8.360 nan 0.000 0.521 90 D N -0.205 120.285 120.400 0.150 0.000 2.349 90 D HA 0.033 4.663 4.640 -0.017 0.000 0.215 90 D C -0.112 176.343 176.300 0.257 0.000 1.016 90 D CA 0.242 54.384 54.000 0.238 0.000 0.870 90 D CB 0.193 41.117 40.800 0.206 0.000 0.917 90 D HN -0.056 nan 8.370 nan 0.000 0.524 91 S N 0.824 116.622 115.700 0.164 0.000 2.509 91 S HA 0.430 4.889 4.470 -0.017 0.000 0.287 91 S C 0.296 174.940 174.600 0.073 0.000 1.248 91 S CA -0.241 58.040 58.200 0.135 0.000 1.089 91 S CB 0.849 64.115 63.200 0.110 0.000 0.900 91 S HN 0.348 nan 8.310 nan 0.000 0.496 92 A N 3.213 126.050 122.820 0.028 0.000 2.515 92 A HA 0.585 4.895 4.320 -0.017 0.000 0.292 92 A C -1.264 176.203 177.584 -0.194 0.000 1.065 92 A CA -0.753 51.183 52.037 -0.168 0.000 0.641 92 A CB 0.628 19.359 19.000 -0.449 0.000 1.306 92 A HN 0.501 nan 8.150 nan 0.000 0.441 93 V N 1.128 120.907 119.914 -0.226 0.000 2.432 93 V HA 0.435 4.544 4.120 -0.017 0.000 0.275 93 V C -1.132 174.772 176.094 -0.316 0.000 1.043 93 V CA 0.080 62.255 62.300 -0.209 0.000 0.925 93 V CB 0.400 32.115 31.823 -0.180 0.000 0.985 93 V HN 0.639 nan 8.190 nan 0.000 0.466 94 Y N 4.263 124.512 120.300 -0.086 0.000 2.335 94 Y HA 0.573 5.114 4.550 -0.015 0.000 0.338 94 Y C -0.342 175.541 175.900 -0.028 0.000 0.977 94 Y CA -0.575 57.555 58.100 0.050 0.000 1.114 94 Y CB 1.295 39.835 38.460 0.134 0.000 1.182 94 Y HN 0.526 nan 8.280 nan 0.000 0.463 95 Y N 2.104 122.574 120.300 0.285 0.000 2.360 95 Y HA 0.477 5.017 4.550 -0.017 0.000 0.337 95 Y C 0.350 176.161 175.900 -0.149 0.000 1.039 95 Y CA -1.241 56.942 58.100 0.137 0.000 1.109 95 Y CB 1.153 39.776 38.460 0.271 0.000 1.201 95 Y HN 0.717 nan 8.280 nan 0.000 0.458 96 c N 0.823 119.222 118.600 -0.336 0.000 2.370 96 c HA 0.900 5.460 4.570 -0.017 0.000 0.354 96 c C 0.130 173.870 174.090 -0.583 0.000 1.218 96 c CA -0.484 55.300 56.329 -0.909 0.000 2.154 96 c CB 0.781 42.496 42.510 -1.324 0.000 2.391 96 c HN 0.910 nan 8.230 nan 0.000 0.540 97 T N 1.709 115.824 114.554 -0.731 0.000 2.982 97 T HA 0.441 4.781 4.350 -0.017 0.000 0.321 97 T C -1.131 173.303 174.700 -0.443 0.000 1.229 97 T CA -0.443 61.165 62.100 -0.819 0.000 1.044 97 T CB 1.198 68.932 68.868 -1.889 0.000 1.184 97 T HN 1.007 nan 8.240 nan 0.000 0.477 98 R N 3.286 123.662 120.500 -0.207 0.000 2.297 98 R HA 0.557 4.887 4.340 -0.017 0.000 0.308 98 R C -1.146 175.292 176.300 0.230 0.000 1.029 98 R CA -0.553 55.575 56.100 0.047 0.000 0.929 98 R CB 0.634 30.877 30.300 -0.096 0.000 1.046 98 R HN 0.598 nan 8.270 nan 0.000 0.461 99 F N 3.066 123.176 119.950 0.268 0.000 2.422 99 F HA 0.536 5.052 4.527 -0.018 0.000 0.333 99 F C 0.450 176.413 175.800 0.272 0.000 1.095 99 F CA 0.987 59.122 58.000 0.225 0.000 1.038 99 F CB 1.551 40.660 39.000 0.181 0.000 1.156 99 F HN 0.822 nan 8.300 nan 0.000 0.483 100 G N 3.649 112.204 108.800 -0.408 0.000 2.712 100 G HA2 -0.169 3.781 3.960 -0.017 0.000 0.683 100 G HA3 -0.169 3.781 3.960 -0.017 0.000 0.683 100 G C -1.698 173.281 174.900 0.131 0.000 1.320 100 G CA -1.079 43.944 45.100 -0.127 0.000 0.847 100 G HN 0.794 nan 8.290 nan 0.000 0.553 101 N N 0.038 118.869 118.700 0.217 0.000 2.430 101 N HA 0.543 5.272 4.740 -0.017 0.000 0.292 101 N C 0.360 175.894 175.510 0.039 0.000 1.051 101 N CA 0.032 53.110 53.050 0.048 0.000 0.917 101 N CB 0.711 39.277 38.487 0.132 0.000 1.164 101 N HN 0.748 nan 8.380 nan 0.000 0.484 102 Y N -2.203 118.053 120.300 -0.073 0.000 4.538 102 Y HA -0.286 4.254 4.550 -0.017 0.000 0.225 102 Y C 0.251 176.060 175.900 -0.151 0.000 1.074 102 Y CA 0.378 58.424 58.100 -0.091 0.000 1.942 102 Y CB -2.130 36.307 38.460 -0.038 0.000 1.618 102 Y HN 0.334 nan 8.280 nan 0.000 0.642 103 V N -4.266 115.538 119.914 -0.184 0.000 3.078 103 V HA 0.813 4.922 4.120 -0.017 0.000 0.311 103 V C -2.096 173.637 176.094 -0.602 0.000 1.138 103 V CA -1.739 60.401 62.300 -0.266 0.000 1.007 103 V CB 2.582 34.298 31.823 -0.178 0.000 1.045 103 V HN -0.223 nan 8.190 nan 0.000 0.432 104 P HA 0.320 nan 4.420 nan 0.000 0.310 104 P C 0.019 177.033 177.300 -0.476 0.000 1.399 104 P CA 0.259 62.893 63.100 -0.777 0.000 0.849 104 P CB 0.311 31.745 31.700 -0.444 0.000 2.098 105 F N 0.076 119.948 119.950 -0.130 0.000 2.679 105 F HA 0.316 4.833 4.527 -0.017 0.000 0.351 105 F C 1.735 177.510 175.800 -0.042 0.000 1.279 105 F CA -0.704 57.213 58.000 -0.139 0.000 1.227 105 F CB -1.452 37.448 39.000 -0.167 0.000 1.623 105 F HN 0.172 nan 8.300 nan 0.000 0.666 106 A N 1.726 124.530 122.820 -0.027 0.000 2.016 106 A HA 0.013 4.323 4.320 -0.017 0.000 0.217 106 A C -0.071 177.236 177.584 -0.462 0.000 1.162 106 A CA 0.927 52.797 52.037 -0.279 0.000 0.662 106 A CB -0.306 18.411 19.000 -0.472 0.000 0.812 106 A HN 0.432 nan 8.150 nan 0.000 0.450 107 Y N -2.497 117.827 120.300 0.040 0.000 2.406 107 Y HA 0.509 5.049 4.550 -0.017 0.000 0.340 107 Y C -1.023 174.864 175.900 -0.022 0.000 0.975 107 Y CA -1.091 57.038 58.100 0.048 0.000 1.056 107 Y CB 1.154 39.563 38.460 -0.086 0.000 1.210 107 Y HN 0.252 nan 8.280 nan 0.000 0.448 108 W N 1.237 122.583 121.300 0.078 0.000 2.736 108 W HA 0.699 5.349 4.660 -0.017 0.000 0.335 108 W C 0.450 177.005 176.519 0.061 0.000 1.059 108 W CA -1.133 56.222 57.345 0.016 0.000 1.226 108 W CB 1.668 31.100 29.460 -0.047 0.000 1.416 108 W HN 0.717 nan 8.180 nan 0.000 0.505 109 G N 1.446 110.392 108.800 0.243 0.000 2.651 109 G HA2 0.166 4.115 3.960 -0.017 0.000 0.260 109 G HA3 0.166 4.115 3.960 -0.017 0.000 0.260 109 G C 0.674 175.762 174.900 0.315 0.000 1.216 109 G CA -0.348 44.864 45.100 0.188 0.000 0.913 109 G HN 0.547 nan 8.290 nan 0.000 0.535 110 Q N -0.188 119.720 119.800 0.180 0.000 2.451 110 Q HA 0.238 4.567 4.340 -0.017 0.000 0.206 110 Q C 0.804 176.839 176.000 0.059 0.000 0.947 110 Q CA 0.892 56.796 55.803 0.168 0.000 0.937 110 Q CB -0.237 28.550 28.738 0.082 0.000 1.025 110 Q HN 1.812 nan 8.270 nan 0.000 0.511 111 G N 0.522 109.251 108.800 -0.118 0.000 2.785 111 G HA2 -0.151 3.798 3.960 -0.017 0.000 0.686 111 G HA3 -0.151 3.798 3.960 -0.017 0.000 0.686 111 G C -0.909 173.861 174.900 -0.217 0.000 1.155 111 G CA -0.216 44.548 45.100 -0.560 0.000 0.760 111 G HN 0.186 nan 8.290 nan 0.000 0.624 112 T N 2.272 116.753 114.554 -0.122 0.000 2.786 112 T HA 0.520 4.859 4.350 -0.017 0.000 0.283 112 T C 0.215 174.933 174.700 0.030 0.000 0.992 112 T CA -0.395 61.705 62.100 -0.000 0.000 0.954 112 T CB 1.510 70.433 68.868 0.091 0.000 0.934 112 T HN 0.997 nan 8.240 nan 0.000 0.440 113 L N 5.800 127.021 121.223 -0.003 0.000 2.313 113 L HA 0.556 4.885 4.340 -0.017 0.000 0.282 113 L C -0.759 176.144 176.870 0.055 0.000 1.092 113 L CA -0.031 54.815 54.840 0.010 0.000 0.831 113 L CB 0.499 42.535 42.059 -0.039 0.000 1.159 113 L HN 0.394 nan 8.230 nan 0.000 0.442 114 V N 4.399 124.390 119.914 0.128 0.000 2.417 114 V HA 0.487 4.596 4.120 -0.017 0.000 0.291 114 V C 0.059 176.209 176.094 0.093 0.000 1.024 114 V CA -0.479 61.899 62.300 0.130 0.000 0.861 114 V CB 1.643 33.609 31.823 0.239 0.000 0.985 114 V HN 0.842 nan 8.190 nan 0.000 0.436 115 T N 4.477 119.059 114.554 0.046 0.000 2.772 115 T HA 0.472 4.812 4.350 -0.017 0.000 0.288 115 T C -0.307 174.444 174.700 0.085 0.000 0.994 115 T CA -0.344 61.785 62.100 0.049 0.000 0.951 115 T CB 1.401 70.241 68.868 -0.046 0.000 0.933 115 T HN 0.330 nan 8.240 nan 0.000 0.447 116 V N 3.498 123.480 119.914 0.114 0.000 2.364 116 V HA 0.734 4.843 4.120 -0.017 0.000 0.272 116 V C 0.206 176.384 176.094 0.140 0.000 1.036 116 V CA -0.281 62.085 62.300 0.111 0.000 0.880 116 V CB 1.062 32.943 31.823 0.096 0.000 0.991 116 V HN 0.923 nan 8.190 nan 0.000 0.460 117 S N 3.234 119.024 115.700 0.150 0.000 2.547 117 S HA 0.665 5.124 4.470 -0.017 0.000 0.270 117 S C 0.549 175.207 174.600 0.097 0.000 1.150 117 S CA 0.245 58.538 58.200 0.154 0.000 0.850 117 S CB 2.001 65.403 63.200 0.336 0.000 1.118 117 S HN 0.889 nan 8.310 nan 0.000 0.461 118 A N 1.859 124.696 122.820 0.029 0.000 2.169 118 A HA 0.646 4.956 4.320 -0.017 0.000 0.212 118 A C 1.104 178.677 177.584 -0.018 0.000 1.153 118 A CA 0.797 52.838 52.037 0.007 0.000 0.756 118 A CB -0.708 18.283 19.000 -0.015 0.000 0.813 118 A HN 1.332 nan 8.150 nan 0.000 0.471 119 A N 0.949 123.719 122.820 -0.084 0.000 2.440 119 A HA 0.488 4.798 4.320 -0.017 0.000 0.251 119 A C 0.913 178.521 177.584 0.040 0.000 1.089 119 A CA 0.384 52.307 52.037 -0.191 0.000 0.779 119 A CB -0.321 18.244 19.000 -0.725 0.000 1.022 119 A HN 0.665 nan 8.150 nan 0.000 0.492 120 T N 0.188 114.775 114.554 0.055 0.000 2.816 120 T HA 0.461 4.801 4.350 -0.017 0.000 0.282 120 T C 0.420 175.289 174.700 0.280 0.000 0.993 120 T CA -0.210 61.982 62.100 0.153 0.000 0.994 120 T CB 0.274 69.208 68.868 0.109 0.000 1.025 120 T HN 0.568 nan 8.240 nan 0.000 0.529 121 T N 2.468 117.182 114.554 0.268 0.000 2.916 121 T HA 0.391 4.730 4.350 -0.017 0.000 0.303 121 T C -0.028 174.867 174.700 0.325 0.000 1.025 121 T CA -0.134 62.159 62.100 0.322 0.000 1.142 121 T CB 0.274 69.267 68.868 0.210 0.000 0.947 121 T HN 0.757 nan 8.240 nan 0.000 0.544 122 T N 2.564 117.369 114.554 0.418 0.000 2.881 122 T HA 0.595 4.935 4.350 -0.017 0.000 0.291 122 T C 0.070 174.941 174.700 0.285 0.000 0.990 122 T CA -0.669 61.641 62.100 0.351 0.000 0.976 122 T CB 1.361 70.507 68.868 0.463 0.000 0.970 122 T HN 0.777 nan 8.240 nan 0.000 0.438 123 A N 5.215 128.147 122.820 0.188 0.000 2.407 123 A HA 0.648 4.958 4.320 -0.017 0.000 0.248 123 A C -2.142 175.443 177.584 0.001 0.000 1.082 123 A CA -1.250 50.833 52.037 0.077 0.000 0.785 123 A CB -0.273 18.783 19.000 0.093 0.000 1.020 123 A HN 0.527 nan 8.150 nan 0.000 0.489 124 P HA 0.167 nan 4.420 nan 0.000 0.271 124 P C -0.467 176.792 177.300 -0.069 0.000 1.218 124 P CA -0.054 63.026 63.100 -0.033 0.000 0.780 124 P CB 0.762 32.377 31.700 -0.142 0.000 0.901 125 S N 0.733 116.391 115.700 -0.071 0.000 2.525 125 S HA 0.390 4.850 4.470 -0.017 0.000 0.278 125 S C -0.004 174.388 174.600 -0.347 0.000 1.234 125 S CA -0.573 57.493 58.200 -0.224 0.000 1.058 125 S CB 0.695 63.796 63.200 -0.166 0.000 0.983 125 S HN 0.199 nan 8.310 nan 0.000 0.495 126 V N 4.060 123.654 119.914 -0.534 0.000 2.495 126 V HA 0.506 4.616 4.120 -0.017 0.000 0.298 126 V C -1.407 174.298 176.094 -0.649 0.000 1.031 126 V CA -0.639 61.406 62.300 -0.426 0.000 0.871 126 V CB 0.920 32.585 31.823 -0.263 0.000 0.988 126 V HN 0.811 nan 8.190 nan 0.000 0.432 127 Y N 5.058 125.355 120.300 -0.004 0.000 2.462 127 Y HA 0.593 5.133 4.550 -0.017 0.000 0.346 127 Y C -2.350 173.559 175.900 0.016 0.000 0.976 127 Y CA -2.918 55.186 58.100 0.007 0.000 1.044 127 Y CB 2.274 40.742 38.460 0.012 0.000 1.230 127 Y HN 0.417 nan 8.280 nan 0.000 0.455 128 P HA 0.228 nan 4.420 nan 0.000 0.275 128 P C -0.942 176.428 177.300 0.118 0.000 1.228 128 P CA -0.176 63.003 63.100 0.131 0.000 0.786 128 P CB 1.278 33.053 31.700 0.124 0.000 0.927 129 L N 2.822 124.100 121.223 0.091 0.000 2.277 129 L HA 0.399 4.728 4.340 -0.017 0.000 0.284 129 L C -0.243 176.621 176.870 -0.011 0.000 1.028 129 L CA -0.744 54.124 54.840 0.047 0.000 0.835 129 L CB 1.301 43.388 42.059 0.048 0.000 1.215 129 L HN 0.074 nan 8.230 nan 0.000 0.425 130 V N 4.034 123.950 119.914 0.003 0.000 2.540 130 V HA 0.431 4.541 4.120 -0.017 0.000 0.302 130 V C -2.040 174.058 176.094 0.007 0.000 1.035 130 V CA -1.830 60.464 62.300 -0.011 0.000 0.873 130 V CB 1.945 33.821 31.823 0.088 0.000 0.992 130 V HN 0.545 nan 8.190 nan 0.000 0.428 131 P HA 0.149 nan 4.420 nan 0.000 0.265 131 P C 0.430 177.764 177.300 0.057 0.000 1.187 131 P CA 0.324 63.437 63.100 0.021 0.000 0.766 131 P CB 0.395 32.117 31.700 0.037 0.000 0.820 132 G N 0.983 109.807 108.800 0.040 0.000 2.664 132 G HA2 0.014 3.963 3.960 -0.017 0.000 0.242 132 G HA3 0.014 3.963 3.960 -0.017 0.000 0.242 132 G C 1.178 176.109 174.900 0.051 0.000 1.225 132 G CA -0.628 44.496 45.100 0.041 0.000 0.849 132 G HN 0.579 nan 8.290 nan 0.000 0.581 133 C N -0.214 119.114 119.300 0.045 0.000 2.413 133 C HA -0.017 4.432 4.460 -0.017 0.000 0.276 133 C C 2.334 177.346 174.990 0.036 0.000 1.248 133 C CA 1.005 60.050 59.018 0.044 0.000 1.742 133 C CB -0.685 27.075 27.740 0.034 0.000 2.017 133 C HN 0.550 nan 8.230 nan 0.000 0.481 134 S N 0.851 116.568 115.700 0.028 0.000 3.266 134 S HA 0.165 4.625 4.470 -0.017 0.000 0.209 134 S C -0.453 174.161 174.600 0.023 0.000 1.409 134 S CA 0.054 58.268 58.200 0.023 0.000 1.179 134 S CB -0.488 62.722 63.200 0.017 0.000 1.218 134 S HN 0.511 nan 8.310 nan 0.000 0.514 135 D N 1.706 122.124 120.400 0.030 0.000 2.248 135 D HA 0.261 4.890 4.640 -0.017 0.000 0.246 135 D C -0.263 176.055 176.300 0.029 0.000 1.027 135 D CA -0.285 53.732 54.000 0.028 0.000 0.853 135 D CB 1.578 42.399 40.800 0.035 0.000 1.243 135 D HN 0.099 nan 8.370 nan 0.000 0.462 136 T N 1.635 116.202 114.554 0.022 0.000 2.888 136 T HA 0.254 4.594 4.350 -0.017 0.000 0.301 136 T C 0.959 175.674 174.700 0.026 0.000 1.001 136 T CA -0.420 61.691 62.100 0.020 0.000 1.147 136 T CB 0.541 69.417 68.868 0.013 0.000 0.931 136 T HN 0.410 nan 8.240 nan 0.000 0.541 137 S N 2.385 118.102 115.700 0.028 0.000 2.549 137 S HA 0.812 5.272 4.470 -0.017 0.000 0.260 137 S C 0.547 175.164 174.600 0.027 0.000 1.217 137 S CA -0.149 58.072 58.200 0.035 0.000 1.001 137 S CB 0.443 63.663 63.200 0.034 0.000 1.059 137 S HN 1.405 nan 8.310 nan 0.000 0.537 138 G N -0.990 107.828 108.800 0.029 0.000 2.350 138 G HA2 0.313 4.262 3.960 -0.017 0.000 0.305 138 G HA3 0.313 4.262 3.960 -0.017 0.000 0.305 138 G C 0.266 175.181 174.900 0.026 0.000 1.479 138 G CA 0.028 45.141 45.100 0.022 0.000 0.949 138 G HN 1.400 nan 8.290 nan 0.000 0.651 139 S N -1.189 114.522 115.700 0.019 0.000 2.440 139 S HA 0.157 4.616 4.470 -0.017 0.000 0.238 139 S C 1.360 175.974 174.600 0.023 0.000 1.010 139 S CA 1.780 59.991 58.200 0.020 0.000 0.972 139 S CB -0.360 62.848 63.200 0.012 0.000 0.774 139 S HN 2.171 nan 8.310 nan 0.000 0.501 140 S N -0.433 115.277 115.700 0.016 0.000 2.638 140 S HA 0.801 5.261 4.470 -0.017 0.000 0.302 140 S C -0.883 173.723 174.600 0.010 0.000 1.096 140 S CA -0.548 57.657 58.200 0.008 0.000 0.953 140 S CB 1.921 65.112 63.200 -0.015 0.000 1.107 140 S HN 0.668 nan 8.310 nan 0.000 0.503 141 V N 0.834 120.743 119.914 -0.010 0.000 2.888 141 V HA 0.702 4.812 4.120 -0.017 0.000 0.309 141 V C -1.139 174.873 176.094 -0.138 0.000 1.114 141 V CA -0.230 62.047 62.300 -0.038 0.000 0.940 141 V CB 2.267 34.116 31.823 0.043 0.000 1.021 141 V HN 1.130 nan 8.190 nan 0.000 0.426 142 T N 7.766 122.223 114.554 -0.162 0.000 2.758 142 T HA 0.657 4.997 4.350 -0.017 0.000 0.285 142 T C -0.772 173.756 174.700 -0.286 0.000 0.981 142 T CA -0.349 61.623 62.100 -0.213 0.000 0.965 142 T CB 0.821 69.603 68.868 -0.145 0.000 0.927 142 T HN 0.443 nan 8.240 nan 0.000 0.448 143 L N 2.069 123.060 121.223 -0.387 0.000 2.279 143 L HA 0.979 5.309 4.340 -0.017 0.000 0.262 143 L C 0.669 177.371 176.870 -0.280 0.000 1.019 143 L CA -0.588 54.006 54.840 -0.410 0.000 0.823 143 L CB 1.539 43.222 42.059 -0.627 0.000 1.358 143 L HN 0.856 nan 8.230 nan 0.000 0.432 144 G N -0.715 108.063 108.800 -0.037 0.000 2.548 144 G HA2 0.536 4.486 3.960 -0.017 0.000 0.301 144 G HA3 0.536 4.486 3.960 -0.017 0.000 0.301 144 G C -2.182 172.940 174.900 0.370 0.000 1.349 144 G CA -0.309 44.933 45.100 0.236 0.000 0.792 144 G HN 0.575 nan 8.290 nan 0.000 0.481 145 c N -0.170 118.623 118.600 0.321 0.000 2.481 145 c HA 0.636 5.196 4.570 -0.017 0.000 0.324 145 c C -0.414 173.737 174.090 0.102 0.000 1.170 145 c CA -0.620 55.784 56.329 0.124 0.000 1.361 145 c CB 0.563 43.029 42.510 -0.073 0.000 1.977 145 c HN 0.793 nan 8.230 nan 0.000 0.459 146 L N 4.985 126.272 121.223 0.107 0.000 2.276 146 L HA 0.719 5.049 4.340 -0.017 0.000 0.286 146 L C -0.545 176.381 176.870 0.094 0.000 1.061 146 L CA 0.328 55.241 54.840 0.122 0.000 0.807 146 L CB 1.010 43.168 42.059 0.165 0.000 1.177 146 L HN 0.513 nan 8.230 nan 0.000 0.429 147 V N 5.884 125.857 119.914 0.098 0.000 2.350 147 V HA 0.509 4.619 4.120 -0.017 0.000 0.285 147 V C -0.128 176.082 176.094 0.194 0.000 1.014 147 V CA -0.711 61.642 62.300 0.088 0.000 0.831 147 V CB 1.175 33.025 31.823 0.046 0.000 1.000 147 V HN 0.776 nan 8.190 nan 0.000 0.433 148 K N 2.877 123.379 120.400 0.170 0.000 2.378 148 K HA 0.631 4.940 4.320 -0.017 0.000 0.252 148 K C 0.653 177.342 176.600 0.147 0.000 0.931 148 K CA 0.071 56.457 56.287 0.166 0.000 0.794 148 K CB 1.827 34.426 32.500 0.166 0.000 1.181 148 K HN 0.947 nan 8.250 nan 0.000 0.425 149 G N 3.023 111.879 108.800 0.092 0.000 2.246 149 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.273 149 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.273 149 G C -0.608 174.420 174.900 0.213 0.000 1.055 149 G CA 0.990 46.102 45.100 0.021 0.000 0.851 149 G HN 0.630 nan 8.290 nan 0.000 0.500 150 Y N -1.927 118.512 120.300 0.231 0.000 2.488 150 Y HA 0.871 5.411 4.550 -0.018 0.000 0.325 150 Y C -0.326 175.849 175.900 0.459 0.000 1.204 150 Y CA -2.921 55.282 58.100 0.172 0.000 1.229 150 Y CB 1.350 39.673 38.460 -0.229 0.000 1.274 150 Y HN 0.432 nan 8.280 nan 0.000 0.493 151 F N 3.280 123.468 119.950 0.397 0.000 2.672 151 F HA 0.578 5.094 4.527 -0.018 0.000 0.311 151 F C -2.938 173.135 175.800 0.455 0.000 1.113 151 F CA -2.171 56.054 58.000 0.374 0.000 0.996 151 F CB 2.166 41.219 39.000 0.088 0.000 1.286 151 F HN 0.459 nan 8.300 nan 0.000 0.441 152 P HA 0.216 nan 4.420 nan 0.000 0.317 152 P C -0.883 176.353 177.300 -0.106 0.000 1.307 152 P CA -0.157 62.412 63.100 -0.885 0.000 0.749 152 P CB 0.906 32.046 31.700 -0.933 0.000 1.377 153 E N -0.009 119.998 120.200 -0.322 0.000 2.392 153 E HA 0.235 4.575 4.350 -0.017 0.000 0.256 153 E C -1.820 174.705 176.600 -0.125 0.000 1.145 153 E CA -1.004 55.274 56.400 -0.204 0.000 0.929 153 E CB -0.424 29.038 29.700 -0.397 0.000 0.998 153 E HN 0.412 nan 8.360 nan 0.000 0.442 154 P HA 0.348 nan 4.420 nan 0.000 0.292 154 P C -0.855 176.406 177.300 -0.066 0.000 1.304 154 P CA -0.662 62.402 63.100 -0.061 0.000 0.848 154 P CB 1.126 32.781 31.700 -0.076 0.000 1.260 155 V N 0.102 119.919 119.914 -0.162 0.000 2.604 155 V HA 0.508 4.617 4.120 -0.017 0.000 0.305 155 V C 0.100 176.104 176.094 -0.149 0.000 1.043 155 V CA -0.346 61.792 62.300 -0.270 0.000 0.888 155 V CB 1.922 33.347 31.823 -0.663 0.000 0.995 155 V HN 0.830 nan 8.190 nan 0.000 0.429 156 T N 1.883 116.359 114.554 -0.130 0.000 2.855 156 T HA 0.827 5.166 4.350 -0.017 0.000 0.281 156 T C -0.816 173.809 174.700 -0.126 0.000 1.007 156 T CA -0.708 61.335 62.100 -0.096 0.000 1.009 156 T CB 1.713 70.538 68.868 -0.072 0.000 0.983 156 T HN 0.343 nan 8.240 nan 0.000 0.455 157 V N 2.591 122.440 119.914 -0.109 0.000 2.540 157 V HA 0.628 4.737 4.120 -0.017 0.000 0.302 157 V C -0.168 175.833 176.094 -0.154 0.000 1.035 157 V CA -0.907 61.284 62.300 -0.182 0.000 0.873 157 V CB 1.614 33.333 31.823 -0.172 0.000 0.992 157 V HN 0.940 nan 8.190 nan 0.000 0.428 158 K N 2.447 122.690 120.400 -0.262 0.000 2.400 158 K HA 0.662 4.972 4.320 -0.017 0.000 0.246 158 K C -1.817 174.553 176.600 -0.383 0.000 0.995 158 K CA -0.616 55.575 56.287 -0.160 0.000 0.840 158 K CB 2.509 34.959 32.500 -0.082 0.000 1.293 158 K HN 0.564 nan 8.250 nan 0.000 0.445 159 W N 1.068 122.328 121.300 -0.067 0.000 2.656 159 W HA 0.312 4.962 4.660 -0.017 0.000 0.327 159 W C -0.254 176.234 176.519 -0.051 0.000 1.041 159 W CA -0.362 56.938 57.345 -0.074 0.000 1.229 159 W CB 1.131 30.562 29.460 -0.048 0.000 1.397 159 W HN 0.579 nan 8.180 nan 0.000 0.479 160 N N 3.168 121.931 118.700 0.105 0.000 2.714 160 N HA -0.293 4.437 4.740 -0.017 0.000 0.252 160 N C -0.575 175.076 175.510 0.234 0.000 1.014 160 N CA 1.507 54.640 53.050 0.137 0.000 0.735 160 N CB -1.926 36.695 38.487 0.224 0.000 0.924 160 N HN 0.751 nan 8.380 nan 0.000 0.540 161 Y N -3.081 117.235 120.300 0.027 0.000 4.409 161 Y HA -0.250 4.289 4.550 -0.018 0.000 0.228 161 Y C 1.622 177.535 175.900 0.022 0.000 1.108 161 Y CA 1.814 59.919 58.100 0.007 0.000 1.955 161 Y CB -1.635 36.829 38.460 0.008 0.000 1.615 161 Y HN 0.568 nan 8.280 nan 0.000 0.665 162 G N -2.073 106.806 108.800 0.132 0.000 2.238 162 G HA2 -0.120 3.829 3.960 -0.017 0.000 0.217 162 G HA3 -0.120 3.829 3.960 -0.017 0.000 0.217 162 G C 1.070 176.041 174.900 0.118 0.000 0.996 162 G CA 0.421 45.588 45.100 0.112 0.000 0.632 162 G HN 1.307 nan 8.290 nan 0.000 0.503 163 A N -0.683 122.221 122.820 0.139 0.000 2.015 163 A HA 0.516 4.826 4.320 -0.017 0.000 0.219 163 A C 1.220 178.868 177.584 0.106 0.000 1.163 163 A CA 1.670 53.776 52.037 0.115 0.000 0.646 163 A CB -0.010 19.064 19.000 0.123 0.000 0.806 163 A HN 1.180 nan 8.150 nan 0.000 0.448 164 L N 0.928 122.233 121.223 0.136 0.000 2.283 164 L HA 0.403 4.732 4.340 -0.017 0.000 0.281 164 L C 0.953 177.891 176.870 0.114 0.000 1.033 164 L CA 0.638 55.546 54.840 0.114 0.000 0.848 164 L CB 1.165 43.309 42.059 0.142 0.000 1.226 164 L HN 0.218 nan 8.230 nan 0.000 0.429 165 S N 0.379 116.117 115.700 0.063 0.000 2.593 165 S HA 0.187 4.647 4.470 -0.017 0.000 0.235 165 S C 0.782 175.389 174.600 0.013 0.000 1.059 165 S CA 0.057 58.290 58.200 0.056 0.000 0.953 165 S CB 0.037 63.270 63.200 0.055 0.000 0.897 165 S HN 0.513 nan 8.310 nan 0.000 0.507 166 S N 1.129 116.826 115.700 -0.005 0.000 2.528 166 S HA 0.494 4.954 4.470 -0.017 0.000 0.277 166 S C 1.252 175.814 174.600 -0.064 0.000 1.297 166 S CA 0.613 58.798 58.200 -0.024 0.000 1.052 166 S CB 0.054 63.244 63.200 -0.016 0.000 0.917 166 S HN 1.552 nan 8.310 nan 0.000 0.492 167 G N 2.865 111.626 108.800 -0.066 0.000 2.148 167 G HA2 -0.211 3.738 3.960 -0.017 0.000 0.254 167 G HA3 -0.211 3.738 3.960 -0.017 0.000 0.254 167 G C 0.036 174.850 174.900 -0.144 0.000 0.981 167 G CA 0.169 45.209 45.100 -0.100 0.000 0.670 167 G HN 0.969 nan 8.290 nan 0.000 0.528 168 V N 1.678 121.524 119.914 -0.113 0.000 2.498 168 V HA 0.641 4.750 4.120 -0.017 0.000 0.279 168 V C 0.421 176.493 176.094 -0.037 0.000 1.048 168 V CA -0.375 61.859 62.300 -0.111 0.000 0.967 168 V CB 1.399 33.217 31.823 -0.008 0.000 0.988 168 V HN 0.324 nan 8.190 nan 0.000 0.473 169 R N 2.940 123.425 120.500 -0.025 0.000 2.500 169 R HA 0.456 4.786 4.340 -0.017 0.000 0.299 169 R C -0.933 175.403 176.300 0.060 0.000 1.038 169 R CA -0.404 55.702 56.100 0.011 0.000 0.903 169 R CB 1.787 32.078 30.300 -0.014 0.000 1.177 169 R HN 0.652 nan 8.270 nan 0.000 0.455 170 T N 2.527 117.127 114.554 0.075 0.000 2.809 170 T HA 0.240 4.580 4.350 -0.017 0.000 0.296 170 T C 0.698 175.439 174.700 0.070 0.000 1.015 170 T CA -0.634 61.522 62.100 0.093 0.000 0.954 170 T CB 1.437 70.367 68.868 0.103 0.000 0.950 170 T HN 0.378 nan 8.240 nan 0.000 0.450 171 V N 1.993 121.950 119.914 0.071 0.000 3.051 171 V HA 0.563 4.672 4.120 -0.017 0.000 0.306 171 V C 0.901 177.040 176.094 0.075 0.000 1.083 171 V CA -0.811 61.528 62.300 0.065 0.000 1.104 171 V CB 1.142 33.002 31.823 0.062 0.000 1.027 171 V HN 0.798 nan 8.190 nan 0.000 0.483 172 S N 2.333 118.075 115.700 0.070 0.000 2.568 172 S HA 0.226 4.686 4.470 -0.017 0.000 0.282 172 S C 0.630 175.296 174.600 0.110 0.000 1.338 172 S CA 0.097 58.345 58.200 0.080 0.000 1.045 172 S CB 0.022 63.264 63.200 0.070 0.000 0.873 172 S HN 1.953 nan 8.310 nan 0.000 0.516 173 S N 3.257 119.039 115.700 0.136 0.000 2.566 173 S HA 0.361 4.821 4.470 -0.017 0.000 0.280 173 S C -0.229 174.493 174.600 0.203 0.000 1.343 173 S CA -0.707 57.614 58.200 0.201 0.000 1.036 173 S CB 0.488 63.826 63.200 0.230 0.000 0.866 173 S HN 0.620 nan 8.310 nan 0.000 0.526 174 V N 2.814 122.851 119.914 0.206 0.000 2.656 174 V HA 0.473 4.583 4.120 -0.017 0.000 0.307 174 V C -0.485 175.662 176.094 0.088 0.000 1.051 174 V CA -0.941 61.445 62.300 0.143 0.000 0.893 174 V CB 1.687 33.557 31.823 0.079 0.000 0.999 174 V HN 0.915 nan 8.190 nan 0.000 0.426 175 L N 4.556 125.763 121.223 -0.026 0.000 2.265 175 L HA 0.716 5.046 4.340 -0.017 0.000 0.288 175 L C -0.437 176.327 176.870 -0.176 0.000 1.058 175 L CA 0.338 54.979 54.840 -0.332 0.000 0.809 175 L CB 1.218 43.035 42.059 -0.403 0.000 1.179 175 L HN 0.800 nan 8.230 nan 0.000 0.429 176 Q N 3.104 122.803 119.800 -0.168 0.000 2.271 176 Q HA 0.378 4.708 4.340 -0.017 0.000 0.268 176 Q C 0.028 176.007 176.000 -0.034 0.000 1.021 176 Q CA 0.259 56.019 55.803 -0.073 0.000 0.802 176 Q CB 1.746 30.467 28.738 -0.028 0.000 1.282 176 Q HN 0.729 nan 8.270 nan 0.000 0.431 177 S N 3.233 118.913 115.700 -0.033 0.000 3.521 177 S HA -0.218 4.242 4.470 -0.017 0.000 0.362 177 S C 0.895 175.497 174.600 0.004 0.000 1.044 177 S CA 2.277 60.480 58.200 0.004 0.000 1.091 177 S CB -1.691 61.540 63.200 0.052 0.000 0.908 177 S HN 2.113 nan 8.310 nan 0.000 0.473 178 G N -1.523 107.171 108.800 -0.176 0.000 2.195 178 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.246 178 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.246 178 G C -0.046 174.417 174.900 -0.729 0.000 0.984 178 G CA 0.196 45.016 45.100 -0.468 0.000 0.633 178 G HN 0.859 nan 8.290 nan 0.000 0.525 179 F N -0.497 119.294 119.950 -0.264 0.000 2.577 179 F HA 0.774 5.291 4.527 -0.017 0.000 0.318 179 F C 0.122 175.690 175.800 -0.386 0.000 1.065 179 F CA -1.496 56.377 58.000 -0.211 0.000 0.929 179 F CB 1.273 40.206 39.000 -0.111 0.000 1.237 179 F HN -0.011 nan 8.300 nan 0.000 0.468 180 Y N 0.551 120.746 120.300 -0.176 0.000 2.376 180 Y HA 0.579 5.119 4.550 -0.017 0.000 0.325 180 Y C 0.286 175.885 175.900 -0.502 0.000 1.199 180 Y CA -0.505 57.303 58.100 -0.486 0.000 1.206 180 Y CB 1.931 39.824 38.460 -0.945 0.000 1.229 180 Y HN 0.551 nan 8.280 nan 0.000 0.480 181 S N 2.930 118.624 115.700 -0.009 0.000 2.564 181 S HA 0.899 5.359 4.470 -0.017 0.000 0.274 181 S C -1.480 173.254 174.600 0.222 0.000 1.124 181 S CA -0.784 57.503 58.200 0.144 0.000 0.869 181 S CB 1.768 65.031 63.200 0.105 0.000 1.105 181 S HN 0.708 nan 8.310 nan 0.000 0.472 182 L N -1.218 120.157 121.223 0.253 0.000 2.654 182 L HA 1.022 5.352 4.340 -0.017 0.000 0.257 182 L C -0.842 176.114 176.870 0.143 0.000 1.093 182 L CA -0.720 54.232 54.840 0.187 0.000 0.903 182 L CB 1.363 43.541 42.059 0.198 0.000 1.520 182 L HN 1.000 nan 8.230 nan 0.000 0.402 183 S N -0.947 114.823 115.700 0.117 0.000 2.546 183 S HA 0.842 5.302 4.470 -0.017 0.000 0.274 183 S C -0.899 173.775 174.600 0.124 0.000 1.121 183 S CA -0.454 57.813 58.200 0.111 0.000 0.887 183 S CB 1.480 64.739 63.200 0.099 0.000 1.094 183 S HN 1.019 nan 8.310 nan 0.000 0.474 184 S N 1.287 117.090 115.700 0.172 0.000 2.532 184 S HA 0.793 5.253 4.470 -0.017 0.000 0.299 184 S C -1.378 173.422 174.600 0.333 0.000 1.105 184 S CA -0.632 57.727 58.200 0.265 0.000 1.018 184 S CB 0.234 63.637 63.200 0.338 0.000 1.021 184 S HN 0.644 nan 8.310 nan 0.000 0.483 185 L N 3.762 125.072 121.223 0.145 0.000 2.370 185 L HA 0.825 5.155 4.340 -0.017 0.000 0.266 185 L C -0.590 176.079 176.870 -0.336 0.000 1.002 185 L CA -0.781 54.018 54.840 -0.068 0.000 0.818 185 L CB 2.058 44.080 42.059 -0.062 0.000 1.325 185 L HN 0.464 nan 8.230 nan 0.000 0.418 186 V N 0.485 120.029 119.914 -0.617 0.000 2.760 186 V HA 0.631 4.741 4.120 -0.017 0.000 0.309 186 V C -0.860 174.961 176.094 -0.455 0.000 1.077 186 V CA -0.089 61.805 62.300 -0.677 0.000 0.910 186 V CB 2.539 33.627 31.823 -1.225 0.000 1.008 186 V HN 0.801 nan 8.190 nan 0.000 0.424 187 T N 6.343 120.717 114.554 -0.301 0.000 2.756 187 T HA 0.626 4.966 4.350 -0.017 0.000 0.290 187 T C -0.353 174.244 174.700 -0.171 0.000 0.985 187 T CA -0.256 61.719 62.100 -0.208 0.000 0.955 187 T CB 1.058 69.844 68.868 -0.137 0.000 0.930 187 T HN 1.031 nan 8.240 nan 0.000 0.451 188 V N 1.637 121.464 119.914 -0.145 0.000 2.960 188 V HA 0.809 4.918 4.120 -0.017 0.000 0.315 188 V C -3.032 173.056 176.094 -0.010 0.000 1.087 188 V CA -3.455 58.802 62.300 -0.073 0.000 0.982 188 V CB 1.617 33.406 31.823 -0.058 0.000 1.039 188 V HN 0.427 nan 8.190 nan 0.000 0.437 189 P HA 0.245 nan 4.420 nan 0.000 0.269 189 P C 0.714 178.061 177.300 0.079 0.000 1.209 189 P CA 0.190 63.312 63.100 0.037 0.000 0.776 189 P CB 0.774 32.493 31.700 0.032 0.000 0.876 190 S N 0.673 116.418 115.700 0.075 0.000 2.500 190 S HA -0.106 4.353 4.470 -0.017 0.000 0.239 190 S C 1.514 176.162 174.600 0.079 0.000 0.989 190 S CA 1.527 59.788 58.200 0.102 0.000 0.951 190 S CB -0.652 62.592 63.200 0.073 0.000 0.759 190 S HN 0.642 nan 8.310 nan 0.000 0.523 191 S N 0.366 116.101 115.700 0.058 0.000 2.535 191 S HA 0.007 4.467 4.470 -0.017 0.000 0.214 191 S C 1.716 176.344 174.600 0.046 0.000 0.980 191 S CA 0.588 58.810 58.200 0.036 0.000 0.907 191 S CB -0.279 62.935 63.200 0.024 0.000 0.790 191 S HN 0.615 nan 8.310 nan 0.000 0.510 192 T N -3.076 111.528 114.554 0.084 0.000 3.031 192 T HA 0.167 4.506 4.350 -0.017 0.000 0.254 192 T C 0.014 174.818 174.700 0.174 0.000 1.060 192 T CA -0.156 62.009 62.100 0.107 0.000 1.135 192 T CB -0.326 68.607 68.868 0.107 0.000 0.896 192 T HN 0.545 nan 8.240 nan 0.000 0.472 193 W N 2.889 124.192 121.300 0.004 0.000 2.739 193 W HA 0.529 5.179 4.660 -0.017 0.000 0.331 193 W C -2.520 174.004 176.519 0.007 0.000 1.049 193 W CA -2.453 54.898 57.345 0.009 0.000 1.234 193 W CB 2.154 31.616 29.460 0.004 0.000 1.404 193 W HN -0.171 nan 8.180 nan 0.000 0.477 194 P HA -0.036 nan 4.420 nan 0.000 0.255 194 P C 1.152 178.158 177.300 -0.490 0.000 1.357 194 P CA 0.666 62.973 63.100 -1.322 0.000 0.839 194 P CB 0.573 31.441 31.700 -1.388 0.000 1.356 195 S N -0.170 115.395 115.700 -0.226 0.000 2.359 195 S HA -0.131 4.329 4.470 -0.017 0.000 0.224 195 S C 0.993 175.566 174.600 -0.044 0.000 1.035 195 S CA 1.065 59.204 58.200 -0.101 0.000 1.018 195 S CB -0.272 62.904 63.200 -0.039 0.000 0.876 195 S HN 0.286 nan 8.310 nan 0.000 0.448 196 Q N 0.475 120.286 119.800 0.019 0.000 2.248 196 Q HA 0.383 4.712 4.340 -0.017 0.000 0.263 196 Q C -0.740 175.339 176.000 0.132 0.000 1.007 196 Q CA -0.546 55.301 55.803 0.074 0.000 0.877 196 Q CB 1.467 30.266 28.738 0.101 0.000 1.315 196 Q HN 0.114 nan 8.270 nan 0.000 0.454 197 T N 1.367 116.001 114.554 0.133 0.000 2.792 197 T HA 0.100 4.439 4.350 -0.017 0.000 0.286 197 T C -0.478 174.362 174.700 0.233 0.000 0.970 197 T CA 0.093 62.299 62.100 0.176 0.000 1.187 197 T CB -0.113 68.845 68.868 0.150 0.000 0.915 197 T HN 0.186 nan 8.240 nan 0.000 0.529 198 V N 6.710 126.810 119.914 0.310 0.000 2.334 198 V HA 0.457 4.567 4.120 -0.017 0.000 0.281 198 V C 0.131 176.392 176.094 0.279 0.000 1.016 198 V CA -0.641 61.848 62.300 0.315 0.000 0.832 198 V CB 1.051 33.062 31.823 0.313 0.000 0.999 198 V HN 0.767 nan 8.190 nan 0.000 0.439 199 I N 4.825 125.514 120.570 0.198 0.000 2.474 199 I HA 0.481 4.640 4.170 -0.017 0.000 0.294 199 I C 0.108 176.086 176.117 -0.232 0.000 1.005 199 I CA -0.528 60.764 61.300 -0.013 0.000 1.113 199 I CB 1.921 39.849 38.000 -0.121 0.000 1.289 199 I HN 0.759 nan 8.210 nan 0.000 0.436 200 c N 3.288 121.543 118.600 -0.575 0.000 2.319 200 c HA 0.593 5.153 4.570 -0.017 0.000 0.335 200 c C -0.355 173.333 174.090 -0.668 0.000 1.274 200 c CA -0.872 54.797 56.329 -1.100 0.000 1.806 200 c CB -0.272 41.281 42.510 -1.595 0.000 2.329 200 c HN 0.738 nan 8.230 nan 0.000 0.524 201 N N 2.002 120.323 118.700 -0.631 0.000 2.437 201 N HA 0.555 5.284 4.740 -0.017 0.000 0.259 201 N C -0.947 174.350 175.510 -0.355 0.000 0.983 201 N CA -0.396 52.388 53.050 -0.443 0.000 0.937 201 N CB 1.691 39.931 38.487 -0.412 0.000 1.122 201 N HN 0.656 nan 8.380 nan 0.000 0.499 202 V N 1.370 121.116 119.914 -0.280 0.000 2.357 202 V HA 0.741 4.851 4.120 -0.017 0.000 0.284 202 V C -0.137 175.858 176.094 -0.166 0.000 1.018 202 V CA -0.834 61.326 62.300 -0.232 0.000 0.841 202 V CB 0.970 32.654 31.823 -0.232 0.000 0.991 202 V HN 0.769 nan 8.190 nan 0.000 0.437 203 A N 3.621 126.354 122.820 -0.144 0.000 2.318 203 A HA 0.695 5.004 4.320 -0.017 0.000 0.324 203 A C -0.514 177.030 177.584 -0.067 0.000 1.170 203 A CA -0.485 51.497 52.037 -0.093 0.000 0.810 203 A CB 0.690 19.640 19.000 -0.083 0.000 1.198 203 A HN 0.965 nan 8.150 nan 0.000 0.484 204 H N 4.460 123.433 119.070 -0.162 0.000 2.854 204 H HA 0.275 4.821 4.556 -0.017 0.000 0.275 204 H C -2.313 172.953 175.328 -0.103 0.000 1.198 204 H CA -1.832 54.112 56.048 -0.174 0.000 1.489 204 H CB 1.673 31.324 29.762 -0.185 0.000 1.519 204 H HN 0.379 nan 8.280 nan 0.000 0.503 205 P HA -0.182 nan 4.420 nan 0.000 0.216 205 P C 1.373 178.497 177.300 -0.293 0.000 1.154 205 P CA 1.965 64.930 63.100 -0.226 0.000 0.865 205 P CB 0.214 31.808 31.700 -0.177 0.000 0.789 206 A N -0.214 122.298 122.820 -0.514 0.000 1.972 206 A HA -0.153 4.157 4.320 -0.017 0.000 0.219 206 A C 2.166 179.605 177.584 -0.241 0.000 1.169 206 A CA 2.178 53.986 52.037 -0.381 0.000 0.635 206 A CB -1.333 17.418 19.000 -0.414 0.000 0.810 206 A HN 0.363 nan 8.150 nan 0.000 0.446 207 S N -1.657 113.883 115.700 -0.267 0.000 2.556 207 S HA 0.199 4.659 4.470 -0.017 0.000 0.216 207 S C 0.543 175.139 174.600 -0.007 0.000 0.970 207 S CA 0.406 58.608 58.200 0.004 0.000 0.912 207 S CB -0.281 63.060 63.200 0.235 0.000 0.790 207 S HN 0.494 nan 8.310 nan 0.000 0.504 208 K N 0.756 121.117 120.400 -0.066 0.000 3.077 208 K HA -0.145 4.165 4.320 -0.017 0.000 0.264 208 K C -0.213 176.379 176.600 -0.013 0.000 1.008 208 K CA 0.940 57.202 56.287 -0.042 0.000 0.740 208 K CB -2.448 30.036 32.500 -0.027 0.000 1.273 208 K HN 0.484 nan 8.250 nan 0.000 0.477 209 T N 0.534 115.090 114.554 0.003 0.000 2.824 209 T HA 0.325 4.665 4.350 -0.017 0.000 0.280 209 T C -0.839 173.854 174.700 -0.012 0.000 0.995 209 T CA -0.577 61.530 62.100 0.013 0.000 1.009 209 T CB 0.955 69.851 68.868 0.046 0.000 0.955 209 T HN 0.217 nan 8.240 nan 0.000 0.452 210 E N 4.327 124.513 120.200 -0.022 0.000 2.331 210 E HA 0.361 4.700 4.350 -0.017 0.000 0.243 210 E C -0.784 175.784 176.600 -0.053 0.000 0.925 210 E CA -0.344 56.033 56.400 -0.039 0.000 0.760 210 E CB 1.210 30.897 29.700 -0.021 0.000 1.254 210 E HN 0.519 nan 8.360 nan 0.000 0.419 211 L N 3.969 125.139 121.223 -0.089 0.000 2.343 211 L HA 0.616 4.945 4.340 -0.017 0.000 0.275 211 L C 0.097 176.878 176.870 -0.148 0.000 1.056 211 L CA -1.069 53.708 54.840 -0.106 0.000 0.804 211 L CB 0.924 42.910 42.059 -0.123 0.000 1.203 211 L HN 0.471 nan 8.230 nan 0.000 0.440 212 I N -0.311 120.181 120.570 -0.131 0.000 2.569 212 I HA 0.685 4.845 4.170 -0.017 0.000 0.296 212 I C -0.791 175.241 176.117 -0.142 0.000 1.028 212 I CA -0.867 60.332 61.300 -0.168 0.000 1.082 212 I CB 2.010 39.934 38.000 -0.127 0.000 1.264 212 I HN 0.348 nan 8.210 nan 0.000 0.429 213 K N 4.754 125.051 120.400 -0.171 0.000 2.579 213 K HA 0.475 4.784 4.320 -0.017 0.000 0.250 213 K C -1.115 175.455 176.600 -0.051 0.000 0.952 213 K CA -0.521 55.703 56.287 -0.105 0.000 0.857 213 K CB 1.371 33.799 32.500 -0.121 0.000 1.123 213 K HN 0.680 nan 8.250 nan 0.000 0.433 214 R N 4.188 124.699 120.500 0.018 0.000 2.389 214 R HA 0.308 4.637 4.340 -0.017 0.000 0.295 214 R C 0.003 176.390 176.300 0.145 0.000 1.075 214 R CA -0.542 55.611 56.100 0.089 0.000 1.005 214 R CB 0.406 30.763 30.300 0.094 0.000 0.987 214 R HN 0.410 nan 8.270 nan 0.000 0.452 215 I N 3.300 124.007 120.570 0.229 0.000 2.297 215 I HA 0.218 4.378 4.170 -0.017 0.000 0.291 215 I C 0.213 176.648 176.117 0.530 0.000 1.033 215 I CA -0.116 61.356 61.300 0.287 0.000 1.253 215 I CB 0.764 38.862 38.000 0.165 0.000 1.396 215 I HN 0.615 nan 8.210 nan 0.000 0.476 216 E N 6.989 127.446 120.200 0.429 0.000 2.288 216 E HA 0.494 4.834 4.350 -0.017 0.000 0.268 216 E C -2.457 174.381 176.600 0.397 0.000 0.885 216 E CA -1.848 54.772 56.400 0.367 0.000 0.767 216 E CB 1.954 31.762 29.700 0.181 0.000 1.220 216 E HN 0.306 nan 8.360 nan 0.000 0.427 217 P HA -0.016 nan 4.420 nan 0.000 0.267 217 P C -0.546 176.843 177.300 0.150 0.000 1.201 217 P CA 0.125 63.345 63.100 0.201 0.000 0.775 217 P CB 0.517 32.192 31.700 -0.042 0.000 0.854 218 R N 1.433 122.020 120.500 0.145 0.000 2.784 218 R HA 0.142 4.472 4.340 -0.017 0.000 0.266 218 R C 0.333 176.669 176.300 0.060 0.000 1.044 218 R CA -0.548 55.610 56.100 0.096 0.000 1.151 218 R CB 0.027 30.378 30.300 0.085 0.000 1.037 218 R HN 0.396 nan 8.270 nan 0.000 0.478 219 I N 3.656 124.255 120.570 0.048 0.000 2.587 219 I HA 0.045 4.204 4.170 -0.017 0.000 0.284 219 I C -1.281 174.852 176.117 0.025 0.000 1.134 219 I CA -1.563 59.757 61.300 0.032 0.000 1.410 219 I CB -0.581 37.436 38.000 0.028 0.000 1.392 219 I HN 0.478 nan 8.210 nan 0.000 0.545 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.108 63.100 0.013 0.000 0.800 220 P CB 0.000 31.704 31.700 0.006 0.000 0.726