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 3dos_1_A DATA FIRST_RESID 8 DATA SEQUENCE ASKEYGVTIG ESRIIYPLDA AGVMVSVKNT QDYPVLIQSR IYDENXXXXX DATA SEQUENCE EDPFVVTPPL FRLDAKQQNS LRIAQAGGVF PRDKESLKWL cVKGIPPKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXVG VFVQFAINNc IKLLVRPNEL KGTPIQFAEN DATA SEQUENCE LSWKVDGGKL IAENPSPFYM NIGELTFGGK SIPSHYIPPK STWAFDLPKG DATA SEQUENCE LAGARNVSWR IINDQGGLDR LYSKNVTL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.603 177.584 0.032 0.000 1.274 8 A CA 0.000 52.050 52.037 0.022 0.000 0.836 8 A CB 0.000 19.009 19.000 0.015 0.000 0.831 9 S N -0.693 115.025 115.700 0.030 0.000 2.557 9 S HA 0.832 5.302 4.470 -0.000 0.000 0.291 9 S C -0.310 174.306 174.600 0.028 0.000 1.116 9 S CA 0.197 58.422 58.200 0.042 0.000 0.992 9 S CB 1.335 64.558 63.200 0.039 0.000 1.028 9 S HN 1.819 nan 8.310 nan 0.000 0.484 10 K N 0.469 120.895 120.400 0.044 0.000 2.144 10 K HA 0.791 5.111 4.320 -0.000 0.000 0.270 10 K C 0.086 176.628 176.600 -0.096 0.000 1.005 10 K CA -0.169 56.093 56.287 -0.040 0.000 0.932 10 K CB -0.229 32.258 32.500 -0.022 0.000 1.021 10 K HN 1.302 nan 8.250 nan 0.000 0.462 11 E N 0.684 120.732 120.200 -0.253 0.000 2.238 11 E HA 0.729 5.079 4.350 -0.000 0.000 0.267 11 E C -1.370 175.006 176.600 -0.372 0.000 0.887 11 E CA -0.770 55.527 56.400 -0.172 0.000 0.769 11 E CB 1.154 30.830 29.700 -0.040 0.000 1.187 11 E HN 0.611 nan 8.360 nan 0.000 0.416 12 Y N -0.805 119.570 120.300 0.126 0.000 2.576 12 Y HA 0.825 5.375 4.550 -0.000 0.000 0.346 12 Y C 0.649 176.576 175.900 0.045 0.000 1.018 12 Y CA -0.834 57.352 58.100 0.143 0.000 1.050 12 Y CB 3.158 41.703 38.460 0.141 0.000 1.280 12 Y HN 0.946 nan 8.280 nan 0.000 0.474 13 G N 0.439 109.342 108.800 0.171 0.000 2.617 13 G HA2 0.491 4.451 3.960 -0.000 0.000 0.305 13 G HA3 0.491 4.451 3.960 -0.000 0.000 0.305 13 G C -2.451 172.474 174.900 0.042 0.000 1.436 13 G CA -0.617 44.528 45.100 0.076 0.000 1.036 13 G HN 0.484 nan 8.290 nan 0.000 0.589 14 V N 1.302 121.243 119.914 0.046 0.000 2.604 14 V HA 0.793 4.913 4.120 -0.000 0.000 0.305 14 V C 0.009 176.122 176.094 0.032 0.000 1.043 14 V CA -0.621 61.699 62.300 0.034 0.000 0.888 14 V CB 2.126 33.975 31.823 0.042 0.000 0.995 14 V HN 0.792 nan 8.190 nan 0.000 0.429 15 T N 5.760 120.332 114.554 0.029 0.000 2.812 15 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 15 T C -0.342 174.382 174.700 0.041 0.000 0.990 15 T CA -0.176 61.943 62.100 0.031 0.000 0.960 15 T CB 0.945 69.826 68.868 0.021 0.000 0.948 15 T HN 0.395 nan 8.240 nan 0.000 0.438 16 I N 1.833 122.428 120.570 0.042 0.000 2.392 16 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 16 I C 1.694 177.831 176.117 0.033 0.000 0.985 16 I CA -0.752 60.575 61.300 0.046 0.000 1.221 16 I CB 1.509 39.540 38.000 0.052 0.000 1.366 16 I HN 0.807 nan 8.210 nan 0.000 0.467 17 G N 4.574 113.393 108.800 0.031 0.000 2.498 17 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 17 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 17 G C 0.396 175.303 174.900 0.012 0.000 1.119 17 G CA 0.468 45.580 45.100 0.020 0.000 0.766 17 G HN 0.807 nan 8.290 nan 0.000 0.552 18 E N -1.494 118.713 120.200 0.012 0.000 2.429 18 E HA 0.457 4.807 4.350 -0.000 0.000 0.276 18 E C -0.062 176.541 176.600 0.005 0.000 0.953 18 E CA -0.371 56.031 56.400 0.003 0.000 0.787 18 E CB 1.141 30.837 29.700 -0.007 0.000 1.307 18 E HN 0.059 nan 8.360 nan 0.000 0.458 19 S N 0.205 115.904 115.700 -0.002 0.000 2.524 19 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 19 S C 0.578 175.165 174.600 -0.023 0.000 0.986 19 S CA -0.442 57.761 58.200 0.004 0.000 0.911 19 S CB -0.197 63.010 63.200 0.012 0.000 0.805 19 S HN 0.577 nan 8.310 nan 0.000 0.501 20 R N 0.225 120.697 120.500 -0.046 0.000 2.710 20 R HA 0.626 4.966 4.340 -0.000 0.000 0.270 20 R C -2.053 174.199 176.300 -0.081 0.000 1.021 20 R CA -0.883 55.160 56.100 -0.095 0.000 0.889 20 R CB 0.549 30.776 30.300 -0.123 0.000 1.243 20 R HN 0.194 nan 8.270 nan 0.000 0.464 21 I N 2.294 122.798 120.570 -0.110 0.000 2.410 21 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 21 I C -0.243 175.824 176.117 -0.084 0.000 1.009 21 I CA -1.033 60.221 61.300 -0.076 0.000 1.111 21 I CB 1.853 39.816 38.000 -0.062 0.000 1.262 21 I HN 0.382 nan 8.210 nan 0.000 0.443 22 I N 6.825 127.362 120.570 -0.055 0.000 2.301 22 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 22 I C -0.550 175.564 176.117 -0.006 0.000 1.046 22 I CA -0.413 60.863 61.300 -0.040 0.000 1.282 22 I CB -0.013 37.962 38.000 -0.041 0.000 1.409 22 I HN 0.491 nan 8.210 nan 0.000 0.484 23 Y N 8.920 129.156 120.300 -0.107 0.000 2.369 23 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 23 Y C -2.196 173.684 175.900 -0.032 0.000 0.961 23 Y CA -2.346 55.715 58.100 -0.065 0.000 1.186 23 Y CB 1.466 39.869 38.460 -0.095 0.000 1.139 23 Y HN 0.427 nan 8.280 nan 0.000 0.494 24 P HA -0.023 nan 4.420 nan 0.000 0.271 24 P C -0.657 176.696 177.300 0.089 0.000 1.233 24 P CA -0.237 62.847 63.100 -0.027 0.000 0.764 24 P CB 0.530 32.172 31.700 -0.098 0.000 0.825 25 L N 4.747 126.049 121.223 0.131 0.000 2.615 25 L HA -0.070 4.270 4.340 -0.000 0.000 0.284 25 L C 0.758 177.712 176.870 0.139 0.000 1.237 25 L CA 1.477 56.409 54.840 0.153 0.000 0.905 25 L CB -1.064 41.054 42.059 0.099 0.000 1.149 25 L HN 0.554 nan 8.230 nan 0.000 0.499 26 D N 0.853 121.360 120.400 0.177 0.000 2.946 26 D HA -0.203 4.437 4.640 -0.000 0.000 0.202 26 D C 0.415 176.778 176.300 0.105 0.000 1.068 26 D CA 1.181 55.256 54.000 0.124 0.000 1.011 26 D CB -1.507 39.339 40.800 0.077 0.000 1.105 26 D HN 0.865 nan 8.370 nan 0.000 0.425 27 A N 0.388 123.264 122.820 0.094 0.000 2.445 27 A HA 0.576 4.896 4.320 -0.000 0.000 0.242 27 A C 1.782 179.401 177.584 0.059 0.000 1.075 27 A CA 0.841 52.855 52.037 -0.039 0.000 0.777 27 A CB 0.620 19.424 19.000 -0.327 0.000 1.013 27 A HN 0.303 nan 8.150 nan 0.000 0.493 28 A N 1.852 124.683 122.820 0.019 0.000 1.883 28 A HA 0.376 4.696 4.320 -0.000 0.000 0.217 28 A C 1.358 179.013 177.584 0.119 0.000 1.186 28 A CA 2.201 54.272 52.037 0.056 0.000 0.624 28 A CB -0.643 18.369 19.000 0.020 0.000 0.822 28 A HN 2.457 nan 8.150 nan 0.000 0.444 29 G N -3.322 105.518 108.800 0.067 0.000 2.322 29 G HA2 0.536 4.496 3.960 -0.000 0.000 0.295 29 G HA3 0.536 4.496 3.960 -0.000 0.000 0.295 29 G C -1.002 173.901 174.900 0.005 0.000 1.369 29 G CA 0.066 45.263 45.100 0.162 0.000 0.821 29 G HN 1.478 nan 8.290 nan 0.000 0.536 30 V N -2.629 117.346 119.914 0.102 0.000 3.078 30 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 30 V C -0.437 175.692 176.094 0.059 0.000 1.138 30 V CA -1.263 61.052 62.300 0.025 0.000 1.007 30 V CB 2.134 33.948 31.823 -0.015 0.000 1.045 30 V HN 0.867 nan 8.190 nan 0.000 0.432 31 M N 2.795 122.409 119.600 0.024 0.000 2.508 31 M HA 0.740 5.220 4.480 -0.000 0.000 0.327 31 M C -0.818 175.495 176.300 0.021 0.000 1.160 31 M CA -0.738 54.576 55.300 0.023 0.000 0.980 31 M CB 1.664 34.267 32.600 0.005 0.000 1.693 31 M HN 0.706 nan 8.290 nan 0.000 0.452 32 V N 2.458 122.390 119.914 0.029 0.000 2.686 32 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 32 V C -0.320 175.796 176.094 0.036 0.000 1.065 32 V CA -0.502 61.817 62.300 0.030 0.000 0.894 32 V CB 2.302 34.147 31.823 0.038 0.000 1.004 32 V HN 1.043 nan 8.190 nan 0.000 0.424 33 S N 5.878 121.596 115.700 0.031 0.000 2.549 33 S HA 0.677 5.147 4.470 -0.000 0.000 0.279 33 S C -0.536 174.101 174.600 0.063 0.000 1.321 33 S CA -0.519 57.705 58.200 0.038 0.000 1.054 33 S CB 1.385 64.600 63.200 0.025 0.000 0.899 33 S HN 0.769 nan 8.310 nan 0.000 0.497 34 V N 3.047 123.017 119.914 0.093 0.000 2.540 34 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 34 V C -0.155 176.005 176.094 0.110 0.000 1.035 34 V CA -0.728 61.644 62.300 0.120 0.000 0.873 34 V CB 1.773 33.716 31.823 0.200 0.000 0.992 34 V HN 0.990 nan 8.190 nan 0.000 0.428 35 K N 3.456 123.899 120.400 0.072 0.000 2.376 35 K HA 0.424 4.744 4.320 -0.000 0.000 0.257 35 K C -0.529 176.084 176.600 0.022 0.000 0.939 35 K CA -0.685 55.630 56.287 0.047 0.000 0.809 35 K CB 1.162 33.678 32.500 0.027 0.000 1.121 35 K HN 0.671 nan 8.250 nan 0.000 0.425 36 N N 2.814 121.518 118.700 0.007 0.000 2.415 36 N HA -0.008 4.732 4.740 -0.000 0.000 0.250 36 N C 0.160 175.625 175.510 -0.076 0.000 1.127 36 N CA -0.027 52.996 53.050 -0.045 0.000 0.945 36 N CB 0.987 39.440 38.487 -0.056 0.000 1.196 36 N HN 0.636 nan 8.380 nan 0.000 0.499 37 T N -0.315 114.190 114.554 -0.081 0.000 3.169 37 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 37 T C 0.374 174.989 174.700 -0.142 0.000 1.111 37 T CA 0.053 62.105 62.100 -0.081 0.000 1.010 37 T CB -0.025 68.816 68.868 -0.046 0.000 0.984 37 T HN 0.285 nan 8.240 nan 0.000 0.537 38 Q N 1.852 121.496 119.800 -0.260 0.000 2.241 38 Q HA 0.340 4.680 4.340 -0.000 0.000 0.262 38 Q C -0.200 175.569 176.000 -0.385 0.000 1.014 38 Q CA -0.685 54.853 55.803 -0.441 0.000 0.885 38 Q CB 1.226 29.380 28.738 -0.973 0.000 1.311 38 Q HN 0.350 nan 8.270 nan 0.000 0.461 39 D N -0.270 119.948 120.400 -0.304 0.000 2.325 39 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 39 D C -0.136 176.166 176.300 0.004 0.000 1.122 39 D CA 0.182 54.122 54.000 -0.100 0.000 0.850 39 D CB -0.602 40.192 40.800 -0.009 0.000 0.921 39 D HN 0.382 nan 8.370 nan 0.000 0.513 40 Y N -2.459 117.831 120.300 -0.016 0.000 2.512 40 Y HA 0.646 5.196 4.550 -0.000 0.000 0.348 40 Y C -3.006 172.895 175.900 0.000 0.000 0.990 40 Y CA -3.548 54.546 58.100 -0.010 0.000 1.033 40 Y CB 0.770 39.218 38.460 -0.020 0.000 1.259 40 Y HN -0.330 nan 8.280 nan 0.000 0.461 41 P HA 0.245 nan 4.420 nan 0.000 0.272 41 P C -0.616 176.789 177.300 0.173 0.000 1.223 41 P CA -0.129 63.037 63.100 0.109 0.000 0.784 41 P CB 2.051 33.804 31.700 0.089 0.000 0.923 42 V N -0.610 119.355 119.914 0.086 0.000 3.141 42 V HA 0.549 4.669 4.120 -0.000 0.000 0.312 42 V C -0.581 175.505 176.094 -0.014 0.000 1.157 42 V CA -1.313 61.038 62.300 0.083 0.000 1.041 42 V CB 1.764 33.638 31.823 0.085 0.000 1.071 42 V HN 0.260 nan 8.190 nan 0.000 0.441 43 L N 2.869 124.073 121.223 -0.031 0.000 2.276 43 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 43 L C -0.532 176.218 176.870 -0.200 0.000 1.061 43 L CA -0.584 54.183 54.840 -0.121 0.000 0.807 43 L CB 1.346 43.367 42.059 -0.063 0.000 1.177 43 L HN 0.484 nan 8.230 nan 0.000 0.429 44 I N 4.003 124.299 120.570 -0.456 0.000 2.337 44 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 44 I C 0.123 176.046 176.117 -0.322 0.000 1.046 44 I CA 0.147 61.156 61.300 -0.484 0.000 1.324 44 I CB 1.144 38.611 38.000 -0.889 0.000 1.409 44 I HN 0.711 nan 8.210 nan 0.000 0.494 45 Q N 5.286 125.014 119.800 -0.120 0.000 2.341 45 Q HA 0.460 4.800 4.340 -0.000 0.000 0.268 45 Q C -1.370 174.647 176.000 0.030 0.000 1.013 45 Q CA -0.389 55.398 55.803 -0.026 0.000 0.798 45 Q CB 1.445 30.181 28.738 -0.003 0.000 1.253 45 Q HN 0.674 nan 8.270 nan 0.000 0.457 46 S N 4.281 120.019 115.700 0.062 0.000 2.473 46 S HA 0.669 5.139 4.470 -0.000 0.000 0.307 46 S C -0.890 173.749 174.600 0.064 0.000 1.094 46 S CA -0.821 57.431 58.200 0.087 0.000 1.070 46 S CB 1.171 64.444 63.200 0.121 0.000 1.019 46 S HN 0.563 nan 8.310 nan 0.000 0.480 47 R N 1.721 122.257 120.500 0.062 0.000 2.771 47 R HA 0.550 4.890 4.340 -0.000 0.000 0.274 47 R C -1.306 174.941 176.300 -0.087 0.000 0.987 47 R CA -0.819 55.248 56.100 -0.054 0.000 0.908 47 R CB 1.464 31.689 30.300 -0.126 0.000 1.213 47 R HN 0.453 nan 8.270 nan 0.000 0.468 48 I N 2.505 122.946 120.570 -0.214 0.000 2.404 48 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 48 I C -0.635 175.303 176.117 -0.298 0.000 0.992 48 I CA -0.731 60.499 61.300 -0.117 0.000 1.149 48 I CB 0.953 38.941 38.000 -0.021 0.000 1.315 48 I HN 0.483 nan 8.210 nan 0.000 0.446 49 Y N 2.937 123.319 120.300 0.136 0.000 2.468 49 Y HA 0.350 4.900 4.550 0.000 0.000 0.342 49 Y C 0.590 176.607 175.900 0.194 0.000 1.021 49 Y CA -0.927 57.264 58.100 0.151 0.000 1.079 49 Y CB 1.177 39.720 38.460 0.139 0.000 1.226 49 Y HN 0.480 nan 8.280 nan 0.000 0.460 50 D N 0.913 121.507 120.400 0.323 0.000 2.354 50 D HA -0.078 4.562 4.640 -0.000 0.000 0.238 50 D C 1.121 177.641 176.300 0.368 0.000 1.250 50 D CA 0.072 54.239 54.000 0.278 0.000 0.911 50 D CB 0.650 41.577 40.800 0.212 0.000 1.163 50 D HN 0.811 nan 8.370 nan 0.000 0.456 51 E N 0.175 120.565 120.200 0.316 0.000 2.160 51 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 51 E C 0.422 177.251 176.600 0.382 0.000 0.991 51 E CA 1.357 57.995 56.400 0.397 0.000 0.810 51 E CB 0.221 30.079 29.700 0.264 0.000 0.742 51 E HN 0.567 nan 8.360 nan 0.000 0.466 59 D N 0.384 120.782 120.400 -0.002 0.000 4.248 59 D HA -0.108 4.532 4.640 -0.000 0.000 0.248 59 D C -1.705 174.596 176.300 0.001 0.000 1.056 59 D CA 0.803 54.815 54.000 0.020 0.000 1.191 59 D CB -0.722 40.084 40.800 0.010 0.000 0.870 59 D HN 0.437 nan 8.370 nan 0.000 0.410 60 P HA -0.102 nan 4.420 nan 0.000 0.217 60 P C 0.615 177.737 177.300 -0.295 0.000 1.150 60 P CA 0.912 63.933 63.100 -0.132 0.000 0.832 60 P CB 0.171 31.823 31.700 -0.080 0.000 0.787 61 F N -0.290 119.655 119.950 -0.008 0.000 2.394 61 F HA 0.311 4.838 4.527 0.000 0.000 0.340 61 F C 0.565 176.339 175.800 -0.043 0.000 1.105 61 F CA -0.760 57.199 58.000 -0.069 0.000 1.124 61 F CB 1.257 40.179 39.000 -0.130 0.000 1.145 61 F HN -0.387 nan 8.300 nan 0.000 0.505 62 V N 4.173 124.166 119.914 0.132 0.000 2.444 62 V HA 0.414 4.534 4.120 -0.000 0.000 0.294 62 V C -0.631 175.521 176.094 0.097 0.000 1.022 62 V CA -0.880 61.468 62.300 0.080 0.000 0.850 62 V CB 1.808 33.656 31.823 0.042 0.000 0.992 62 V HN 0.483 nan 8.190 nan 0.000 0.426 63 V N 3.774 123.736 119.914 0.080 0.000 2.439 63 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 63 V C 0.250 176.392 176.094 0.079 0.000 1.039 63 V CA -0.195 62.156 62.300 0.085 0.000 0.913 63 V CB 1.581 33.456 31.823 0.086 0.000 0.983 63 V HN 0.921 nan 8.190 nan 0.000 0.460 64 T N 6.937 121.534 114.554 0.072 0.000 2.890 64 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 64 T C -2.812 171.900 174.700 0.021 0.000 0.993 64 T CA -1.036 61.094 62.100 0.051 0.000 0.979 64 T CB 2.037 70.924 68.868 0.032 0.000 0.967 64 T HN 0.489 nan 8.240 nan 0.000 0.441 65 P HA 0.328 nan 4.420 nan 0.000 0.290 65 P C -2.007 175.425 177.300 0.220 0.000 1.276 65 P CA -1.959 61.208 63.100 0.111 0.000 0.808 65 P CB 0.890 32.654 31.700 0.106 0.000 0.966 66 P HA -0.036 nan 4.420 nan 0.000 0.220 66 P C 0.045 177.427 177.300 0.136 0.000 1.148 66 P CA 1.150 64.326 63.100 0.127 0.000 0.803 66 P CB 0.366 32.112 31.700 0.078 0.000 0.782 67 L N -0.444 120.884 121.223 0.175 0.000 2.526 67 L HA 0.540 4.880 4.340 -0.000 0.000 0.263 67 L C -1.341 175.665 176.870 0.225 0.000 0.943 67 L CA -1.067 53.840 54.840 0.113 0.000 0.859 67 L CB 1.592 43.686 42.059 0.059 0.000 1.313 67 L HN -0.046 nan 8.230 nan 0.000 0.406 68 F N 2.137 122.107 119.950 0.033 0.000 2.719 68 F HA 0.623 5.150 4.527 0.000 0.000 0.309 68 F C -1.343 174.478 175.800 0.035 0.000 1.138 68 F CA -1.053 56.965 58.000 0.031 0.000 0.943 68 F CB 1.228 40.245 39.000 0.028 0.000 1.304 68 F HN 0.553 nan 8.300 nan 0.000 0.445 69 R N 2.220 122.820 120.500 0.166 0.000 2.404 69 R HA 0.760 5.100 4.340 -0.000 0.000 0.291 69 R C -2.058 174.350 176.300 0.179 0.000 1.025 69 R CA -0.748 55.394 56.100 0.069 0.000 0.991 69 R CB 1.553 31.906 30.300 0.088 0.000 1.053 69 R HN 0.865 nan 8.270 nan 0.000 0.479 70 L N 4.298 125.562 121.223 0.068 0.000 2.406 70 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 70 L C -1.046 175.862 176.870 0.063 0.000 0.982 70 L CA -0.451 54.463 54.840 0.124 0.000 0.843 70 L CB 1.607 43.730 42.059 0.107 0.000 1.225 70 L HN 0.698 nan 8.230 nan 0.000 0.412 71 D N 2.828 123.269 120.400 0.068 0.000 2.363 71 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 71 D C 0.193 176.501 176.300 0.012 0.000 1.236 71 D CA 0.301 54.326 54.000 0.042 0.000 0.927 71 D CB 1.135 41.960 40.800 0.042 0.000 1.150 71 D HN 0.757 nan 8.370 nan 0.000 0.458 72 A N 1.551 124.369 122.820 -0.003 0.000 2.603 72 A HA -0.100 4.220 4.320 -0.000 0.000 0.235 72 A C 0.887 178.450 177.584 -0.035 0.000 1.035 72 A CA 0.306 52.317 52.037 -0.044 0.000 0.755 72 A CB -0.010 18.973 19.000 -0.028 0.000 0.954 72 A HN 0.611 nan 8.150 nan 0.000 0.511 73 K N -0.334 120.031 120.400 -0.059 0.000 3.274 73 K HA -0.162 4.158 4.320 -0.000 0.000 0.305 73 K C 0.010 176.603 176.600 -0.011 0.000 1.225 73 K CA 1.527 57.791 56.287 -0.037 0.000 0.904 73 K CB -1.487 30.996 32.500 -0.029 0.000 1.227 73 K HN 0.880 nan 8.250 nan 0.000 0.453 74 Q N 0.477 120.279 119.800 0.003 0.000 2.193 74 Q HA 0.398 4.738 4.340 -0.000 0.000 0.246 74 Q C -0.061 175.966 176.000 0.045 0.000 0.959 74 Q CA -0.209 55.610 55.803 0.027 0.000 0.904 74 Q CB 1.543 30.308 28.738 0.044 0.000 1.238 74 Q HN 0.258 nan 8.270 nan 0.000 0.469 75 Q N 1.010 120.841 119.800 0.050 0.000 2.372 75 Q HA 0.450 4.790 4.340 -0.000 0.000 0.273 75 Q C -1.273 174.765 176.000 0.063 0.000 1.078 75 Q CA -0.431 55.407 55.803 0.059 0.000 0.806 75 Q CB 1.801 30.559 28.738 0.034 0.000 1.332 75 Q HN 0.532 nan 8.270 nan 0.000 0.435 76 N N -0.127 118.623 118.700 0.082 0.000 2.902 76 N HA 0.501 5.241 4.740 -0.000 0.000 0.268 76 N C -1.824 173.679 175.510 -0.012 0.000 1.450 76 N CA -0.283 52.768 53.050 0.001 0.000 0.819 76 N CB 2.329 40.773 38.487 -0.072 0.000 1.540 76 N HN 0.633 nan 8.380 nan 0.000 0.545 77 S N -0.232 115.411 115.700 -0.095 0.000 2.568 77 S HA 0.754 5.224 4.470 -0.000 0.000 0.293 77 S C -0.935 173.609 174.600 -0.093 0.000 1.089 77 S CA -0.784 57.385 58.200 -0.052 0.000 0.945 77 S CB 1.157 64.338 63.200 -0.032 0.000 1.077 77 S HN 0.390 nan 8.310 nan 0.000 0.485 78 L N 1.552 122.770 121.223 -0.009 0.000 2.331 78 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 78 L C 0.354 177.238 176.870 0.024 0.000 1.022 78 L CA -0.870 53.978 54.840 0.014 0.000 0.812 78 L CB 1.475 43.590 42.059 0.093 0.000 1.257 78 L HN 0.710 nan 8.230 nan 0.000 0.435 79 R N 1.821 122.338 120.500 0.028 0.000 2.312 79 R HA 0.610 4.950 4.340 -0.000 0.000 0.311 79 R C -1.191 175.167 176.300 0.096 0.000 1.004 79 R CA -0.520 55.614 56.100 0.057 0.000 0.902 79 R CB 0.881 31.207 30.300 0.044 0.000 1.073 79 R HN 0.466 nan 8.270 nan 0.000 0.457 80 I N 3.434 124.089 120.570 0.142 0.000 2.354 80 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 80 I C -0.408 175.890 176.117 0.301 0.000 0.989 80 I CA -0.008 61.407 61.300 0.192 0.000 1.188 80 I CB 2.039 40.136 38.000 0.162 0.000 1.342 80 I HN 0.681 nan 8.210 nan 0.000 0.457 81 A N 5.732 128.701 122.820 0.248 0.000 2.422 81 A HA 0.616 4.936 4.320 -0.000 0.000 0.302 81 A C -0.953 176.664 177.584 0.055 0.000 1.041 81 A CA -0.631 51.539 52.037 0.223 0.000 0.708 81 A CB 1.538 20.615 19.000 0.128 0.000 1.257 81 A HN 0.628 nan 8.150 nan 0.000 0.414 82 Q N 1.282 121.052 119.800 -0.050 0.000 2.303 82 Q HA 0.602 4.942 4.340 -0.000 0.000 0.257 82 Q C -0.659 175.225 176.000 -0.193 0.000 0.941 82 Q CA -0.411 55.115 55.803 -0.463 0.000 0.931 82 Q CB 1.273 29.656 28.738 -0.592 0.000 1.215 82 Q HN 0.948 nan 8.270 nan 0.000 0.437 83 A N 3.865 126.562 122.820 -0.206 0.000 2.483 83 A HA 0.698 5.018 4.320 -0.000 0.000 0.308 83 A C 0.247 177.764 177.584 -0.112 0.000 1.291 83 A CA 0.273 52.248 52.037 -0.104 0.000 0.774 83 A CB 0.465 nan 19.000 nan 0.000 1.134 83 A HN 1.059 nan 8.150 nan 0.000 0.471 84 G N 1.462 110.210 108.800 -0.087 0.000 2.499 84 G HA2 0.503 4.463 3.960 -0.000 0.000 0.232 84 G HA3 0.503 4.463 3.960 -0.000 0.000 0.232 84 G C 1.169 176.016 174.900 -0.088 0.000 1.251 84 G CA 0.532 45.587 45.100 -0.076 0.000 0.917 84 G HN 2.994 nan 8.290 nan 0.000 0.580 85 G N -2.976 105.750 108.800 -0.123 0.000 2.716 85 G HA2 0.397 4.357 3.960 -0.000 0.000 0.686 85 G HA3 0.397 4.357 3.960 -0.000 0.000 0.686 85 G C -0.577 174.163 174.900 -0.267 0.000 1.337 85 G CA 0.248 45.210 45.100 -0.230 0.000 0.829 85 G HN 2.035 nan 8.290 nan 0.000 0.599 86 V N 1.492 121.071 119.914 -0.560 0.000 2.482 86 V HA 0.718 4.838 4.120 -0.000 0.000 0.295 86 V C -0.429 175.314 176.094 -0.585 0.000 1.026 86 V CA -0.583 61.499 62.300 -0.362 0.000 0.856 86 V CB 1.364 33.061 31.823 -0.211 0.000 1.001 86 V HN 0.723 nan 8.190 nan 0.000 0.424 87 F N 4.996 124.955 119.950 0.016 0.000 2.551 87 F HA 0.690 5.217 4.527 -0.000 0.000 0.316 87 F C -1.888 173.926 175.800 0.023 0.000 1.089 87 F CA -2.302 55.718 58.000 0.034 0.000 0.915 87 F CB 2.066 41.103 39.000 0.061 0.000 1.186 87 F HN 0.319 nan 8.300 nan 0.000 0.456 88 P HA 0.142 nan 4.420 nan 0.000 0.268 88 P C -0.292 177.069 177.300 0.102 0.000 1.208 88 P CA -0.150 63.014 63.100 0.107 0.000 0.777 88 P CB 0.923 32.670 31.700 0.077 0.000 0.875 89 R N 1.096 121.626 120.500 0.049 0.000 2.543 89 R HA 0.070 4.410 4.340 -0.000 0.000 0.323 89 R C 0.333 176.625 176.300 -0.013 0.000 1.002 89 R CA 0.094 56.213 56.100 0.032 0.000 1.106 89 R CB 0.349 30.670 30.300 0.034 0.000 1.280 89 R HN 0.556 nan 8.270 nan 0.000 0.549 90 D N 0.105 120.485 120.400 -0.033 0.000 2.433 90 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 90 D C 0.256 176.474 176.300 -0.136 0.000 1.114 90 D CA 0.044 53.996 54.000 -0.080 0.000 0.837 90 D CB 0.744 41.503 40.800 -0.067 0.000 0.984 90 D HN -0.070 nan 8.370 nan 0.000 0.505 91 K N 0.131 120.463 120.400 -0.113 0.000 2.610 91 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 91 K C -1.178 175.385 176.600 -0.062 0.000 0.964 91 K CA -0.508 55.693 56.287 -0.143 0.000 0.859 91 K CB 2.486 34.929 32.500 -0.096 0.000 1.434 91 K HN -0.184 nan 8.250 nan 0.000 0.410 92 E N 0.802 120.973 120.200 -0.049 0.000 2.390 92 E HA 0.187 4.537 4.350 -0.000 0.000 0.261 92 E C -0.717 176.012 176.600 0.215 0.000 1.076 92 E CA -0.001 56.462 56.400 0.105 0.000 0.905 92 E CB 1.343 31.191 29.700 0.246 0.000 0.984 92 E HN 0.320 nan 8.360 nan 0.000 0.427 93 S N 1.226 117.027 115.700 0.168 0.000 2.568 93 S HA 0.507 4.977 4.470 -0.000 0.000 0.302 93 S C -1.144 173.426 174.600 -0.050 0.000 1.082 93 S CA -0.739 57.571 58.200 0.182 0.000 1.009 93 S CB 1.204 64.538 63.200 0.224 0.000 1.069 93 S HN 0.316 nan 8.310 nan 0.000 0.500 94 L N 2.638 123.763 121.223 -0.164 0.000 2.356 94 L HA 0.650 4.990 4.340 -0.000 0.000 0.277 94 L C -0.903 175.764 176.870 -0.338 0.000 0.996 94 L CA 0.014 54.528 54.840 -0.544 0.000 0.822 94 L CB 0.975 42.389 42.059 -1.075 0.000 1.256 94 L HN 0.567 nan 8.230 nan 0.000 0.413 95 K N 3.430 123.569 120.400 -0.435 0.000 2.433 95 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 95 K C -1.850 174.517 176.600 -0.389 0.000 1.015 95 K CA -0.595 55.538 56.287 -0.256 0.000 0.860 95 K CB 2.051 34.423 32.500 -0.213 0.000 1.359 95 K HN 0.497 nan 8.250 nan 0.000 0.452 96 W N 1.881 123.161 121.300 -0.034 0.000 2.532 96 W HA 0.384 5.044 4.660 -0.000 0.000 0.321 96 W C -0.818 175.729 176.519 0.048 0.000 1.037 96 W CA -0.659 56.690 57.345 0.008 0.000 1.220 96 W CB 1.007 30.508 29.460 0.068 0.000 1.361 96 W HN 0.242 nan 8.180 nan 0.000 0.468 97 L N 4.997 126.344 121.223 0.207 0.000 2.257 97 L HA 0.583 4.923 4.340 -0.000 0.000 0.290 97 L C -0.762 176.244 176.870 0.228 0.000 1.044 97 L CA -0.308 54.627 54.840 0.159 0.000 0.810 97 L CB 0.063 42.154 42.059 0.052 0.000 1.193 97 L HN 0.442 nan 8.230 nan 0.000 0.425 98 c N 4.707 123.459 118.600 0.255 0.000 2.303 98 c HA 0.679 5.249 4.570 -0.000 0.000 0.326 98 c C -0.081 174.101 174.090 0.154 0.000 1.285 98 c CA -0.875 55.587 56.329 0.221 0.000 1.675 98 c CB 0.995 43.682 42.510 0.296 0.000 2.289 98 c HN 0.599 nan 8.230 nan 0.000 0.512 99 V N 4.245 124.226 119.914 0.112 0.000 2.376 99 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 99 V C -0.080 176.049 176.094 0.058 0.000 1.015 99 V CA -0.471 61.878 62.300 0.082 0.000 0.834 99 V CB 1.246 33.117 31.823 0.081 0.000 1.001 99 V HN 0.823 nan 8.190 nan 0.000 0.428 100 K N 3.459 123.884 120.400 0.042 0.000 2.274 100 K HA 0.681 5.001 4.320 -0.000 0.000 0.262 100 K C 0.221 176.827 176.600 0.010 0.000 0.961 100 K CA -0.461 55.846 56.287 0.033 0.000 0.833 100 K CB 1.656 34.180 32.500 0.039 0.000 1.102 100 K HN 0.817 nan 8.250 nan 0.000 0.436 101 G N 5.336 114.156 108.800 0.034 0.000 2.404 101 G HA2 0.352 4.312 3.960 -0.000 0.000 0.316 101 G HA3 0.352 4.312 3.960 -0.000 0.000 0.316 101 G C -0.317 174.635 174.900 0.088 0.000 1.074 101 G CA -0.640 44.487 45.100 0.044 0.000 0.989 101 G HN 0.614 nan 8.290 nan 0.000 0.430 102 I N 4.713 125.317 120.570 0.057 0.000 2.301 102 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 102 I C -1.970 174.215 176.117 0.114 0.000 1.046 102 I CA -1.934 59.409 61.300 0.072 0.000 1.282 102 I CB 1.763 39.780 38.000 0.028 0.000 1.409 102 I HN 0.266 nan 8.210 nan 0.000 0.484 103 P HA 0.305 nan 4.420 nan 0.000 0.277 103 P C -2.482 174.843 177.300 0.041 0.000 1.271 103 P CA -1.358 61.833 63.100 0.152 0.000 0.795 103 P CB -0.279 31.482 31.700 0.101 0.000 1.101 104 P HA 0.198 nan 4.420 nan 0.000 0.272 104 P C 0.066 177.340 177.300 -0.043 0.000 1.230 104 P CA -0.035 63.050 63.100 -0.025 0.000 0.788 104 P CB -0.085 31.593 31.700 -0.037 0.000 0.949 127 G N 2.907 111.705 108.800 -0.003 0.000 2.347 127 G HA2 0.570 4.530 3.960 -0.000 0.000 0.314 127 G HA3 0.570 4.530 3.960 -0.000 0.000 0.314 127 G C -0.627 174.270 174.900 -0.006 0.000 1.126 127 G CA -0.474 44.624 45.100 -0.003 0.000 0.929 127 G HN 0.565 nan 8.290 nan 0.000 0.441 128 V N 2.740 122.652 119.914 -0.003 0.000 2.334 128 V HA 0.557 4.677 4.120 -0.000 0.000 0.267 128 V C 0.166 176.253 176.094 -0.012 0.000 1.040 128 V CA -0.235 62.060 62.300 -0.008 0.000 0.866 128 V CB 0.025 31.847 31.823 -0.001 0.000 1.019 128 V HN 0.676 nan 8.190 nan 0.000 0.468 129 F N 4.927 124.860 119.950 -0.028 0.000 2.375 129 F HA 0.797 5.324 4.527 -0.000 0.000 0.361 129 F C -0.396 175.354 175.800 -0.083 0.000 1.117 129 F CA -0.947 57.030 58.000 -0.039 0.000 1.037 129 F CB 1.546 40.526 39.000 -0.032 0.000 1.192 129 F HN 0.451 nan 8.300 nan 0.000 0.452 130 V N 3.765 123.608 119.914 -0.120 0.000 2.495 130 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 130 V C -0.460 175.433 176.094 -0.334 0.000 1.031 130 V CA -0.501 61.632 62.300 -0.278 0.000 0.871 130 V CB 1.677 33.264 31.823 -0.392 0.000 0.988 130 V HN 0.982 nan 8.190 nan 0.000 0.432 131 Q N 4.364 123.946 119.800 -0.362 0.000 2.256 131 Q HA 0.491 4.831 4.340 -0.000 0.000 0.257 131 Q C -1.557 174.115 176.000 -0.546 0.000 0.936 131 Q CA -0.472 55.159 55.803 -0.287 0.000 0.903 131 Q CB 1.770 30.449 28.738 -0.099 0.000 1.263 131 Q HN 0.746 nan 8.270 nan 0.000 0.440 132 F N 0.749 120.553 119.950 -0.244 0.000 2.440 132 F HA 0.671 5.198 4.527 -0.000 0.000 0.328 132 F C 0.243 175.774 175.800 -0.448 0.000 1.070 132 F CA -0.695 56.976 58.000 -0.550 0.000 1.011 132 F CB 1.763 40.141 39.000 -1.037 0.000 1.226 132 F HN 0.512 nan 8.300 nan 0.000 0.491 133 A N 2.883 125.658 122.820 -0.075 0.000 2.402 133 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 133 A C -0.937 176.645 177.584 -0.004 0.000 1.051 133 A CA -0.575 51.457 52.037 -0.009 0.000 0.716 133 A CB 0.552 19.565 19.000 0.021 0.000 1.223 133 A HN 0.704 nan 8.150 nan 0.000 0.425 134 I N 2.365 122.947 120.570 0.021 0.000 2.452 134 I HA 0.090 4.260 4.170 -0.000 0.000 0.287 134 I C 0.175 176.308 176.117 0.028 0.000 1.079 134 I CA -0.198 61.114 61.300 0.020 0.000 1.387 134 I CB 0.788 38.817 38.000 0.049 0.000 1.404 134 I HN 0.619 nan 8.210 nan 0.000 0.522 135 N N 6.159 124.866 118.700 0.011 0.000 2.546 135 N HA 0.126 4.866 4.740 -0.000 0.000 0.238 135 N C -0.740 174.780 175.510 0.016 0.000 0.984 135 N CA -0.340 52.719 53.050 0.016 0.000 0.935 135 N CB 0.396 38.881 38.487 -0.004 0.000 1.122 135 N HN 0.400 nan 8.380 nan 0.000 0.510 136 N N 3.285 122.009 118.700 0.040 0.000 2.439 136 N HA 0.253 4.993 4.740 -0.000 0.000 0.249 136 N C -1.314 174.246 175.510 0.083 0.000 1.003 136 N CA -0.231 52.849 53.050 0.051 0.000 0.942 136 N CB 0.177 38.696 38.487 0.053 0.000 1.115 136 N HN 0.351 nan 8.380 nan 0.000 0.505 137 c N 5.253 123.912 118.600 0.097 0.000 2.379 137 c HA 0.661 5.231 4.570 -0.000 0.000 0.323 137 c C 0.447 174.729 174.090 0.319 0.000 1.262 137 c CA -0.976 55.467 56.329 0.190 0.000 1.581 137 c CB -0.678 41.887 42.510 0.092 0.000 2.221 137 c HN 0.694 nan 8.230 nan 0.000 0.497 138 I N -0.363 120.401 120.570 0.324 0.000 2.785 138 I HA 0.608 4.778 4.170 -0.000 0.000 0.302 138 I C -0.603 175.496 176.117 -0.031 0.000 1.069 138 I CA -0.841 60.568 61.300 0.182 0.000 1.045 138 I CB 1.306 39.339 38.000 0.056 0.000 1.236 138 I HN 0.444 nan 8.210 nan 0.000 0.429 139 K N 3.572 123.738 120.400 -0.390 0.000 2.412 139 K HA 0.294 4.614 4.320 -0.000 0.000 0.281 139 K C -0.830 175.490 176.600 -0.468 0.000 1.027 139 K CA -0.421 55.402 56.287 -0.773 0.000 0.989 139 K CB 0.923 32.933 32.500 -0.817 0.000 0.935 139 K HN 0.439 nan 8.250 nan 0.000 0.475 140 L N 5.795 126.709 121.223 -0.515 0.000 2.283 140 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 140 L C -1.327 175.263 176.870 -0.466 0.000 1.033 140 L CA -0.288 54.298 54.840 -0.422 0.000 0.848 140 L CB 0.402 42.189 42.059 -0.455 0.000 1.226 140 L HN 0.485 nan 8.230 nan 0.000 0.429 141 L N 6.010 127.024 121.223 -0.348 0.000 2.257 141 L HA 0.434 4.774 4.340 -0.000 0.000 0.290 141 L C -0.280 176.484 176.870 -0.176 0.000 1.044 141 L CA -0.656 54.011 54.840 -0.288 0.000 0.810 141 L CB 1.461 43.393 42.059 -0.212 0.000 1.193 141 L HN 0.283 nan 8.230 nan 0.000 0.425 142 V N 4.412 124.202 119.914 -0.207 0.000 2.389 142 V HA 0.289 4.409 4.120 -0.000 0.000 0.264 142 V C 0.332 176.402 176.094 -0.040 0.000 1.049 142 V CA -0.405 61.797 62.300 -0.163 0.000 0.932 142 V CB 0.822 32.378 31.823 -0.445 0.000 1.011 142 V HN 0.667 nan 8.190 nan 0.000 0.475 143 R N 6.692 127.213 120.500 0.035 0.000 2.288 143 R HA 0.436 4.776 4.340 -0.000 0.000 0.326 143 R C -2.792 173.552 176.300 0.074 0.000 0.959 143 R CA -2.002 54.148 56.100 0.084 0.000 0.834 143 R CB 1.858 32.235 30.300 0.128 0.000 1.157 143 R HN 0.410 nan 8.270 nan 0.000 0.470 144 P HA 0.061 nan 4.420 nan 0.000 0.268 144 P C -0.523 176.816 177.300 0.064 0.000 1.204 144 P CA 0.159 63.293 63.100 0.057 0.000 0.768 144 P CB 0.628 32.349 31.700 0.036 0.000 0.842 145 N N 1.651 120.384 118.700 0.055 0.000 2.381 145 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 145 N C 1.168 176.707 175.510 0.048 0.000 1.025 145 N CA 0.444 53.525 53.050 0.051 0.000 0.888 145 N CB -0.100 38.409 38.487 0.037 0.000 0.965 145 N HN 0.549 nan 8.380 nan 0.000 0.438 146 E N 0.937 121.159 120.200 0.037 0.000 2.204 146 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 146 E C 0.453 177.061 176.600 0.013 0.000 0.990 146 E CA 0.589 57.001 56.400 0.021 0.000 0.821 146 E CB -0.118 29.588 29.700 0.010 0.000 0.750 146 E HN 0.475 nan 8.360 nan 0.000 0.477 147 L N 1.561 122.796 121.223 0.020 0.000 2.380 147 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 147 L C 0.621 177.562 176.870 0.118 0.000 1.138 147 L CA -0.133 54.711 54.840 0.006 0.000 0.832 147 L CB 0.326 42.360 42.059 -0.042 0.000 1.124 147 L HN -0.025 nan 8.230 nan 0.000 0.454 148 K N 2.655 123.128 120.400 0.121 0.000 2.240 148 K HA 0.695 5.015 4.320 -0.000 0.000 0.271 148 K C 0.312 177.153 176.600 0.401 0.000 1.018 148 K CA 0.170 56.577 56.287 0.200 0.000 0.874 148 K CB 1.116 nan 32.500 nan 0.000 1.098 148 K HN 0.988 nan 8.250 nan 0.000 0.458 149 G N 0.436 109.461 108.800 0.374 0.000 2.447 149 G HA2 0.280 4.240 3.960 -0.000 0.000 0.220 149 G HA3 0.280 4.240 3.960 -0.000 0.000 0.220 149 G C 0.122 175.173 174.900 0.252 0.000 1.261 149 G CA 0.499 45.834 45.100 0.392 0.000 1.000 149 G HN 2.016 nan 8.290 nan 0.000 0.515 150 T N -2.888 111.665 114.554 -0.001 0.000 2.841 150 T HA 0.765 5.115 4.350 -0.000 0.000 0.296 150 T C -2.124 172.197 174.700 -0.632 0.000 1.166 150 T CA -0.555 61.257 62.100 -0.480 0.000 1.007 150 T CB 2.325 71.039 68.868 -0.257 0.000 1.253 150 T HN 0.364 nan 8.240 nan 0.000 0.511 151 P HA -0.021 nan 4.420 nan 0.000 0.215 151 P C 1.791 179.062 177.300 -0.049 0.000 1.153 151 P CA 1.073 63.997 63.100 -0.294 0.000 0.853 151 P CB -0.312 31.284 31.700 -0.175 0.000 0.788 152 I N -2.728 117.781 120.570 -0.102 0.000 2.756 152 I HA -0.167 4.003 4.170 -0.000 0.000 0.262 152 I C 1.501 177.554 176.117 -0.107 0.000 1.225 152 I CA 1.425 62.705 61.300 -0.034 0.000 1.472 152 I CB -1.009 36.975 38.000 -0.026 0.000 1.094 152 I HN -0.019 nan 8.210 nan 0.000 0.454 153 Q N 0.529 120.141 119.800 -0.314 0.000 2.432 153 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 153 Q C 0.936 176.410 176.000 -0.876 0.000 0.945 153 Q CA 1.075 56.502 55.803 -0.626 0.000 0.924 153 Q CB 0.118 28.312 28.738 -0.906 0.000 1.016 153 Q HN 0.637 nan 8.270 nan 0.000 0.503 154 F N -1.720 118.270 119.950 0.068 0.000 2.746 154 F HA 0.381 4.908 4.527 -0.000 0.000 0.320 154 F C 1.721 177.565 175.800 0.074 0.000 1.097 154 F CA -0.191 57.863 58.000 0.090 0.000 1.195 154 F CB 0.281 39.386 39.000 0.176 0.000 1.056 154 F HN -0.045 nan 8.300 nan 0.000 0.562 155 A N 0.569 123.480 122.820 0.152 0.000 1.978 155 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 155 A C 2.121 179.749 177.584 0.074 0.000 1.170 155 A CA 2.070 54.225 52.037 0.196 0.000 0.636 155 A CB -0.591 18.563 19.000 0.258 0.000 0.810 155 A HN 0.474 nan 8.150 nan 0.000 0.448 156 E N 0.008 119.979 120.200 -0.382 0.000 2.274 156 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 156 E C 0.775 177.424 176.600 0.083 0.000 0.996 156 E CA 0.851 56.903 56.400 -0.579 0.000 0.840 156 E CB -0.097 29.209 29.700 -0.657 0.000 0.772 156 E HN 0.564 nan 8.360 nan 0.000 0.491 157 N N 0.530 119.302 118.700 0.120 0.000 2.461 157 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 157 N C -0.041 175.507 175.510 0.063 0.000 1.134 157 N CA 0.236 53.361 53.050 0.125 0.000 0.878 157 N CB 0.119 38.689 38.487 0.139 0.000 0.972 157 N HN 0.222 nan 8.380 nan 0.000 0.456 158 L N 1.558 122.807 121.223 0.043 0.000 2.499 158 L HA 0.016 4.356 4.340 -0.000 0.000 0.273 158 L C 0.815 177.471 176.870 -0.357 0.000 1.195 158 L CA 0.056 54.712 54.840 -0.305 0.000 0.882 158 L CB 0.298 41.960 42.059 -0.661 0.000 1.133 158 L HN 0.093 nan 8.230 nan 0.000 0.483 159 S N 1.783 117.209 115.700 -0.456 0.000 2.578 159 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 159 S C -1.263 173.012 174.600 -0.542 0.000 1.091 159 S CA -0.834 57.188 58.200 -0.297 0.000 1.032 159 S CB 1.463 64.604 63.200 -0.098 0.000 1.064 159 S HN 0.455 nan 8.310 nan 0.000 0.508 160 W N 0.357 121.592 121.300 -0.110 0.000 2.936 160 W HA 0.752 5.412 4.660 0.000 0.000 0.338 160 W C -0.223 176.249 176.519 -0.078 0.000 1.121 160 W CA -0.625 56.645 57.345 -0.126 0.000 1.209 160 W CB 2.067 31.424 29.460 -0.171 0.000 1.420 160 W HN 0.842 nan 8.180 nan 0.000 0.516 161 K N 1.138 121.634 120.400 0.161 0.000 2.557 161 K HA 0.602 4.922 4.320 -0.000 0.000 0.261 161 K C -1.998 174.624 176.600 0.037 0.000 0.932 161 K CA -0.639 55.692 56.287 0.074 0.000 0.829 161 K CB 2.004 34.519 32.500 0.025 0.000 1.358 161 K HN 0.317 nan 8.250 nan 0.000 0.430 162 V N 3.137 123.077 119.914 0.044 0.000 2.394 162 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 162 V C -0.721 175.394 176.094 0.036 0.000 1.031 162 V CA -0.436 61.888 62.300 0.040 0.000 0.881 162 V CB 1.440 33.326 31.823 0.106 0.000 0.982 162 V HN 0.734 nan 8.190 nan 0.000 0.451 163 D N 3.242 123.653 120.400 0.018 0.000 2.970 163 D HA 0.448 5.088 4.640 -0.000 0.000 0.230 163 D C 0.578 176.876 176.300 -0.004 0.000 1.276 163 D CA 0.445 54.448 54.000 0.005 0.000 0.910 163 D CB 2.034 42.828 40.800 -0.011 0.000 1.590 163 D HN 0.867 nan 8.370 nan 0.000 0.551 164 G N 2.121 110.921 108.800 0.001 0.000 2.295 164 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.287 164 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.287 164 G C 1.016 175.919 174.900 0.004 0.000 1.055 164 G CA 0.757 45.854 45.100 -0.004 0.000 0.922 164 G HN 1.359 nan 8.290 nan 0.000 0.503 165 G N -1.535 107.280 108.800 0.026 0.000 2.168 165 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 165 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 165 G C 0.253 175.183 174.900 0.049 0.000 0.997 165 G CA 1.275 46.402 45.100 0.044 0.000 0.708 165 G HN 1.072 nan 8.290 nan 0.000 0.520 166 K N -0.701 119.717 120.400 0.031 0.000 2.378 166 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 166 K C -0.660 175.957 176.600 0.029 0.000 0.931 166 K CA -1.175 55.130 56.287 0.030 0.000 0.794 166 K CB 2.362 34.849 32.500 -0.022 0.000 1.181 166 K HN 0.082 nan 8.250 nan 0.000 0.425 167 L N 4.571 125.824 121.223 0.050 0.000 2.369 167 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 167 L C -0.918 176.078 176.870 0.210 0.000 1.108 167 L CA 0.252 55.100 54.840 0.014 0.000 0.852 167 L CB 0.042 41.997 42.059 -0.173 0.000 1.169 167 L HN 0.466 nan 8.230 nan 0.000 0.452 168 I N 5.517 126.166 120.570 0.132 0.000 2.378 168 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 168 I C 0.132 176.246 176.117 -0.006 0.000 0.992 168 I CA -0.562 60.779 61.300 0.068 0.000 1.154 168 I CB 1.622 39.600 38.000 -0.036 0.000 1.315 168 I HN 0.728 nan 8.210 nan 0.000 0.448 169 A N 5.041 127.779 122.820 -0.137 0.000 2.301 169 A HA 0.615 4.935 4.320 -0.000 0.000 0.312 169 A C -0.417 176.911 177.584 -0.427 0.000 1.182 169 A CA -0.406 51.218 52.037 -0.689 0.000 0.826 169 A CB 0.958 19.356 19.000 -1.003 0.000 1.134 169 A HN 0.758 nan 8.150 nan 0.000 0.501 170 E N 1.683 121.596 120.200 -0.478 0.000 2.179 170 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 170 E C -0.853 175.573 176.600 -0.289 0.000 0.945 170 E CA -0.530 55.698 56.400 -0.286 0.000 0.792 170 E CB 1.020 30.603 29.700 -0.195 0.000 1.125 170 E HN 0.513 nan 8.360 nan 0.000 0.397 171 N N 5.473 124.064 118.700 -0.182 0.000 2.626 171 N HA 0.304 5.044 4.740 -0.000 0.000 0.242 171 N C -2.198 173.248 175.510 -0.107 0.000 1.005 171 N CA -2.401 50.569 53.050 -0.132 0.000 0.905 171 N CB 1.544 39.977 38.487 -0.090 0.000 1.128 171 N HN 0.350 nan 8.380 nan 0.000 0.512 172 P HA 0.005 nan 4.420 nan 0.000 0.245 172 P C 0.100 177.322 177.300 -0.130 0.000 1.212 172 P CA 0.287 63.328 63.100 -0.097 0.000 0.774 172 P CB 0.086 31.743 31.700 -0.072 0.000 0.999 173 S N 0.662 116.291 115.700 -0.119 0.000 2.652 173 S HA 0.356 4.826 4.470 -0.000 0.000 0.270 173 S C -1.656 172.768 174.600 -0.293 0.000 1.243 173 S CA -1.335 56.740 58.200 -0.209 0.000 0.999 173 S CB 0.884 64.054 63.200 -0.050 0.000 0.973 173 S HN -0.093 nan 8.310 nan 0.000 0.544 174 P HA 0.201 nan 4.420 nan 0.000 0.245 174 P C -0.593 176.311 177.300 -0.661 0.000 1.212 174 P CA 0.163 62.899 63.100 -0.608 0.000 0.774 174 P CB -0.319 30.941 31.700 -0.732 0.000 0.999 175 F N -0.990 118.911 119.950 -0.083 0.000 2.458 175 F HA 0.361 4.888 4.527 -0.000 0.000 0.330 175 F C 0.930 176.696 175.800 -0.057 0.000 1.082 175 F CA -1.460 56.535 58.000 -0.009 0.000 0.995 175 F CB 0.447 39.493 39.000 0.076 0.000 1.170 175 F HN -0.272 nan 8.300 nan 0.000 0.478 176 Y N 2.686 123.066 120.300 0.133 0.000 2.632 176 Y HA 0.051 4.601 4.550 -0.000 0.000 0.329 176 Y C 0.435 176.405 175.900 0.116 0.000 1.174 176 Y CA 0.029 58.155 58.100 0.043 0.000 1.469 176 Y CB 0.244 38.623 38.460 -0.134 0.000 1.242 176 Y HN 0.237 nan 8.280 nan 0.000 0.540 177 M N 4.316 124.060 119.600 0.239 0.000 2.206 177 M HA 0.141 4.621 4.480 -0.000 0.000 0.353 177 M C -0.666 175.787 176.300 0.255 0.000 1.242 177 M CA -0.287 55.153 55.300 0.233 0.000 1.179 177 M CB -0.191 32.522 32.600 0.187 0.000 1.374 177 M HN 0.577 nan 8.290 nan 0.000 0.427 178 N N 3.948 122.779 118.700 0.220 0.000 2.663 178 N HA 0.285 5.025 4.740 -0.000 0.000 0.250 178 N C -0.333 175.299 175.510 0.202 0.000 1.129 178 N CA -0.146 53.019 53.050 0.191 0.000 0.995 178 N CB 0.350 38.898 38.487 0.101 0.000 1.324 178 N HN 0.562 nan 8.380 nan 0.000 0.512 179 I N 0.808 121.524 120.570 0.244 0.000 2.668 179 I HA -0.028 4.142 4.170 -0.000 0.000 0.285 179 I C 1.511 177.747 176.117 0.197 0.000 1.168 179 I CA 0.278 61.737 61.300 0.265 0.000 1.424 179 I CB 0.762 38.949 38.000 0.312 0.000 1.377 179 I HN 0.620 nan 8.210 nan 0.000 0.560 180 G N 5.278 114.184 108.800 0.177 0.000 2.781 180 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 180 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 180 G C 0.265 175.231 174.900 0.110 0.000 1.099 180 G CA 0.053 45.229 45.100 0.126 0.000 0.776 180 G HN 0.645 nan 8.290 nan 0.000 0.532 181 E N -0.260 120.017 120.200 0.129 0.000 2.304 181 E HA 0.538 4.888 4.350 -0.000 0.000 0.277 181 E C -2.274 174.395 176.600 0.115 0.000 0.898 181 E CA -0.765 55.693 56.400 0.096 0.000 0.764 181 E CB 2.283 32.021 29.700 0.063 0.000 1.216 181 E HN 0.003 nan 8.360 nan 0.000 0.419 182 L N 3.589 124.842 121.223 0.050 0.000 2.476 182 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 182 L C -1.369 175.477 176.870 -0.039 0.000 0.965 182 L CA -0.071 54.758 54.840 -0.018 0.000 0.845 182 L CB 1.999 43.958 42.059 -0.166 0.000 1.259 182 L HN 0.596 nan 8.230 nan 0.000 0.403 183 T N 2.595 117.129 114.554 -0.034 0.000 2.886 183 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 183 T C -1.507 173.223 174.700 0.050 0.000 1.012 183 T CA -0.394 61.707 62.100 0.002 0.000 0.982 183 T CB 1.086 69.957 68.868 0.005 0.000 1.018 183 T HN 0.375 nan 8.240 nan 0.000 0.451 184 F N 3.092 122.970 119.950 -0.119 0.000 2.539 184 F HA 0.622 5.149 4.527 0.000 0.000 0.318 184 F C 0.888 176.650 175.800 -0.063 0.000 1.135 184 F CA -0.386 57.544 58.000 -0.117 0.000 0.915 184 F CB 1.416 40.343 39.000 -0.120 0.000 1.176 184 F HN 1.132 nan 8.300 nan 0.000 0.440 185 G N 3.447 111.971 108.800 -0.461 0.000 2.321 185 G HA2 0.058 4.018 3.960 -0.000 0.000 0.287 185 G HA3 0.058 4.018 3.960 -0.000 0.000 0.287 185 G C 1.150 175.941 174.900 -0.183 0.000 1.018 185 G CA 0.940 45.803 45.100 -0.395 0.000 0.855 185 G HN 2.277 nan 8.290 nan 0.000 0.507 186 G N -1.793 106.944 108.800 -0.105 0.000 2.179 186 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 186 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 186 G C 0.353 175.231 174.900 -0.037 0.000 0.977 186 G CA 1.168 46.232 45.100 -0.060 0.000 0.641 186 G HN 1.009 nan 8.290 nan 0.000 0.533 187 K N 0.741 121.123 120.400 -0.030 0.000 2.138 187 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 187 K C 0.343 176.959 176.600 0.026 0.000 0.965 187 K CA 0.044 56.332 56.287 0.001 0.000 0.868 187 K CB 1.728 34.231 32.500 0.005 0.000 1.083 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 S N 3.690 119.405 115.700 0.026 0.000 2.523 188 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 188 S C 0.001 174.627 174.600 0.043 0.000 1.281 188 S CA -0.732 57.485 58.200 0.029 0.000 1.050 188 S CB 0.222 63.437 63.200 0.026 0.000 0.937 188 S HN 0.369 nan 8.310 nan 0.000 0.492 189 I N 5.970 126.558 120.570 0.030 0.000 2.378 189 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 189 I C -2.127 174.028 176.117 0.063 0.000 0.992 189 I CA -2.832 58.493 61.300 0.043 0.000 1.154 189 I CB 1.057 39.035 38.000 -0.036 0.000 1.315 189 I HN 0.534 nan 8.210 nan 0.000 0.448 190 P HA 0.084 nan 4.420 nan 0.000 0.264 190 P C -0.142 177.311 177.300 0.256 0.000 1.193 190 P CA 0.059 63.258 63.100 0.165 0.000 0.763 190 P CB 0.571 32.376 31.700 0.175 0.000 0.810 191 S N 2.503 118.339 115.700 0.228 0.000 2.707 191 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 191 S C -0.278 174.575 174.600 0.422 0.000 1.179 191 S CA -0.440 57.947 58.200 0.311 0.000 0.992 191 S CB 1.382 64.692 63.200 0.183 0.000 1.030 191 S HN 0.747 nan 8.310 nan 0.000 0.554 192 H N -0.466 118.799 119.070 0.324 0.000 3.037 192 H HA 0.243 4.799 4.556 -0.000 0.000 0.336 192 H C -1.667 173.606 175.328 -0.092 0.000 1.323 192 H CA -0.764 55.235 56.048 -0.081 0.000 1.159 192 H CB 1.096 30.555 29.762 -0.506 0.000 1.882 192 H HN 0.849 nan 8.280 nan 0.000 0.535 193 Y N 1.896 121.955 120.300 -0.402 0.000 2.397 193 Y HA 0.373 4.923 4.550 0.000 0.000 0.335 193 Y C -0.160 175.706 175.900 -0.057 0.000 1.213 193 Y CA -0.914 57.104 58.100 -0.138 0.000 1.391 193 Y CB 0.187 38.572 38.460 -0.124 0.000 1.293 193 Y HN 0.202 nan 8.280 nan 0.000 0.557 194 I N 4.295 125.042 120.570 0.295 0.000 2.315 194 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 194 I C -2.531 173.724 176.117 0.230 0.000 1.006 194 I CA -2.990 58.448 61.300 0.230 0.000 1.265 194 I CB 0.649 38.709 38.000 0.100 0.000 1.387 194 I HN 0.488 nan 8.210 nan 0.000 0.475 195 P HA 0.237 nan 4.420 nan 0.000 0.272 195 P C -2.574 174.530 177.300 -0.326 0.000 1.240 195 P CA -1.421 61.550 63.100 -0.215 0.000 0.791 195 P CB -0.411 31.308 31.700 0.033 0.000 0.978 196 P HA 0.012 nan 4.420 nan 0.000 0.268 196 P C -0.355 176.815 177.300 -0.216 0.000 1.205 196 P CA 0.133 63.025 63.100 -0.347 0.000 0.771 196 P CB 0.059 31.520 31.700 -0.398 0.000 0.858 197 K N -0.929 119.370 120.400 -0.169 0.000 3.071 197 K HA -0.131 4.189 4.320 -0.000 0.000 0.262 197 K C 0.345 176.888 176.600 -0.095 0.000 0.977 197 K CA 0.654 56.864 56.287 -0.128 0.000 0.721 197 K CB -1.756 30.669 32.500 -0.125 0.000 1.293 197 K HN 0.573 nan 8.250 nan 0.000 0.475 198 S N -1.463 114.186 115.700 -0.084 0.000 2.800 198 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 198 S C -1.175 173.401 174.600 -0.040 0.000 1.209 198 S CA -0.026 58.146 58.200 -0.047 0.000 0.884 198 S CB 1.883 65.075 63.200 -0.014 0.000 1.244 198 S HN 0.380 nan 8.310 nan 0.000 0.540 199 T N -1.101 113.453 114.554 -0.000 0.000 2.865 199 T HA 0.731 5.081 4.350 -0.000 0.000 0.294 199 T C -1.765 172.999 174.700 0.105 0.000 1.119 199 T CA -0.613 61.478 62.100 -0.015 0.000 1.007 199 T CB 1.700 70.521 68.868 -0.079 0.000 1.225 199 T HN 0.679 nan 8.240 nan 0.000 0.515 200 W N 0.501 121.683 121.300 -0.197 0.000 3.256 200 W HA 0.626 5.286 4.660 -0.000 0.000 0.324 200 W C -1.651 174.643 176.519 -0.376 0.000 1.196 200 W CA -1.020 56.137 57.345 -0.313 0.000 1.206 200 W CB 2.140 31.375 29.460 -0.376 0.000 1.385 200 W HN 1.121 nan 8.180 nan 0.000 0.522 201 A N 4.531 126.807 122.820 -0.906 0.000 2.304 201 A HA 0.775 5.095 4.320 -0.000 0.000 0.323 201 A C -1.826 175.386 177.584 -0.621 0.000 1.195 201 A CA -0.365 51.347 52.037 -0.542 0.000 0.826 201 A CB 0.552 19.293 19.000 -0.431 0.000 1.184 201 A HN 0.406 nan 8.150 nan 0.000 0.496 202 F N 1.474 121.418 119.950 -0.010 0.000 2.444 202 F HA 0.265 4.792 4.527 -0.000 0.000 0.342 202 F C 0.315 176.128 175.800 0.021 0.000 1.121 202 F CA -0.617 57.427 58.000 0.073 0.000 0.997 202 F CB 1.466 40.567 39.000 0.168 0.000 1.130 202 F HN 0.509 nan 8.300 nan 0.000 0.454 203 D N 3.798 124.298 120.400 0.167 0.000 2.488 203 D HA 0.129 4.769 4.640 -0.000 0.000 0.238 203 D C -0.222 176.172 176.300 0.156 0.000 1.138 203 D CA 0.642 54.713 54.000 0.119 0.000 0.873 203 D CB 0.985 41.837 40.800 0.086 0.000 1.183 203 D HN 0.363 nan 8.370 nan 0.000 0.458 204 L N 4.102 125.400 121.223 0.126 0.000 2.329 204 L HA 0.371 4.711 4.340 -0.000 0.000 0.279 204 L C -1.862 175.073 176.870 0.107 0.000 1.014 204 L CA -1.737 53.188 54.840 0.142 0.000 0.814 204 L CB 1.680 43.842 42.059 0.173 0.000 1.257 204 L HN 0.203 nan 8.230 nan 0.000 0.424 205 P HA 0.268 nan 4.420 nan 0.000 0.284 205 P C -0.462 176.874 177.300 0.061 0.000 1.253 205 P CA -0.531 62.612 63.100 0.071 0.000 0.800 205 P CB 0.893 32.631 31.700 0.064 0.000 0.961 206 K N 0.676 121.102 120.400 0.044 0.000 2.485 206 K HA 0.399 4.719 4.320 -0.000 0.000 0.277 206 K C 1.126 177.740 176.600 0.022 0.000 0.990 206 K CA 0.264 56.571 56.287 0.034 0.000 0.994 206 K CB -0.897 31.618 32.500 0.025 0.000 0.906 206 K HN 1.003 nan 8.250 nan 0.000 0.488 207 G N -0.048 108.760 108.800 0.015 0.000 2.227 207 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.168 207 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.168 207 G C 0.320 175.204 174.900 -0.026 0.000 1.006 207 G CA 0.086 45.183 45.100 -0.005 0.000 0.684 207 G HN 0.716 nan 8.290 nan 0.000 0.489 208 L N 1.410 122.625 121.223 -0.013 0.000 3.034 208 L HA 0.566 4.906 4.340 -0.000 0.000 0.245 208 L C 2.232 179.088 176.870 -0.023 0.000 1.295 208 L CA 0.174 54.978 54.840 -0.060 0.000 1.068 208 L CB 0.133 42.177 42.059 -0.024 0.000 1.426 208 L HN 0.296 nan 8.230 nan 0.000 0.531 209 A N 0.993 123.805 122.820 -0.013 0.000 1.953 209 A HA -0.198 4.122 4.320 -0.000 0.000 0.212 209 A C 1.882 179.469 177.584 0.006 0.000 1.250 209 A CA 2.000 54.041 52.037 0.006 0.000 0.726 209 A CB -1.107 17.892 19.000 -0.002 0.000 0.837 209 A HN 0.481 nan 8.150 nan 0.000 0.481 210 G N -0.855 107.933 108.800 -0.020 0.000 3.496 210 G HA2 0.475 4.435 3.960 -0.000 0.000 0.273 210 G HA3 0.475 4.435 3.960 -0.000 0.000 0.273 210 G C 0.338 175.205 174.900 -0.055 0.000 1.279 210 G CA 0.566 45.657 45.100 -0.014 0.000 1.041 210 G HN 0.887 nan 8.290 nan 0.000 0.539 211 A N 0.095 122.830 122.820 -0.142 0.000 2.462 211 A HA 0.581 4.901 4.320 -0.000 0.000 0.243 211 A C 1.197 178.641 177.584 -0.234 0.000 1.076 211 A CA -0.167 51.648 52.037 -0.370 0.000 0.773 211 A CB 0.527 19.010 19.000 -0.862 0.000 1.010 211 A HN 0.420 nan 8.150 nan 0.000 0.493 212 R N 0.469 120.871 120.500 -0.162 0.000 2.513 212 R HA 0.039 4.379 4.340 -0.000 0.000 0.245 212 R C -0.437 175.988 176.300 0.208 0.000 0.908 212 R CA -0.013 56.152 56.100 0.109 0.000 1.023 212 R CB 0.204 30.557 30.300 0.088 0.000 1.338 212 R HN 0.909 nan 8.270 nan 0.000 0.575 213 N N 1.787 120.514 118.700 0.045 0.000 2.439 213 N HA 0.128 4.868 4.740 -0.000 0.000 0.249 213 N C -0.389 175.223 175.510 0.170 0.000 1.003 213 N CA -0.137 52.967 53.050 0.091 0.000 0.942 213 N CB 1.791 40.283 38.487 0.010 0.000 1.115 213 N HN -0.241 nan 8.380 nan 0.000 0.505 214 V N 0.940 120.946 119.914 0.153 0.000 2.427 214 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 214 V C 0.400 176.536 176.094 0.070 0.000 1.034 214 V CA -0.673 61.610 62.300 -0.028 0.000 0.893 214 V CB 1.195 32.614 31.823 -0.674 0.000 0.982 214 V HN 0.670 nan 8.190 nan 0.000 0.452 215 S N 3.579 119.313 115.700 0.056 0.000 2.513 215 S HA 0.846 5.316 4.470 -0.000 0.000 0.299 215 S C -1.151 173.592 174.600 0.237 0.000 1.087 215 S CA -0.636 57.635 58.200 0.119 0.000 1.012 215 S CB 1.463 64.668 63.200 0.008 0.000 1.044 215 S HN 0.902 nan 8.310 nan 0.000 0.485 216 W N 1.919 123.215 121.300 -0.006 0.000 3.296 216 W HA 0.728 5.388 4.660 -0.000 0.000 0.314 216 W C -1.638 174.960 176.519 0.133 0.000 1.238 216 W CA -1.009 56.377 57.345 0.069 0.000 1.193 216 W CB 0.717 30.285 29.460 0.180 0.000 1.383 216 W HN 0.447 nan 8.180 nan 0.000 0.545 217 R N 3.618 124.242 120.500 0.206 0.000 2.599 217 R HA 0.660 5.000 4.340 -0.000 0.000 0.295 217 R C 0.006 176.478 176.300 0.286 0.000 0.963 217 R CA -1.059 55.125 56.100 0.140 0.000 0.883 217 R CB 2.409 32.735 30.300 0.044 0.000 1.171 217 R HN 0.726 nan 8.270 nan 0.000 0.450 218 I N -0.859 119.888 120.570 0.294 0.000 2.934 218 I HA 0.466 4.636 4.170 -0.000 0.000 0.315 218 I C -0.241 175.963 176.117 0.145 0.000 0.997 218 I CA -0.817 60.636 61.300 0.255 0.000 1.184 218 I CB 0.828 38.997 38.000 0.282 0.000 1.400 218 I HN 0.441 nan 8.210 nan 0.000 0.549 219 I N 3.644 124.286 120.570 0.120 0.000 2.325 219 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 219 I C -0.023 176.122 176.117 0.046 0.000 1.019 219 I CA -0.482 60.859 61.300 0.068 0.000 1.302 219 I CB 0.666 38.700 38.000 0.057 0.000 1.401 219 I HN 0.747 nan 8.210 nan 0.000 0.485 220 N N 4.390 123.104 118.700 0.024 0.000 2.317 220 N HA 0.000 4.740 4.740 -0.000 0.000 0.245 220 N C 0.360 175.857 175.510 -0.021 0.000 1.294 220 N CA -0.249 52.799 53.050 -0.003 0.000 0.924 220 N CB 0.446 38.925 38.487 -0.013 0.000 1.186 220 N HN 0.383 nan 8.380 nan 0.000 0.495 221 D N -0.964 119.411 120.400 -0.042 0.000 2.310 221 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 221 D C 0.809 177.085 176.300 -0.041 0.000 0.965 221 D CA 1.170 55.140 54.000 -0.050 0.000 0.879 221 D CB -0.072 40.690 40.800 -0.064 0.000 0.921 221 D HN 0.575 nan 8.370 nan 0.000 0.510 222 Q N -0.991 118.790 119.800 -0.032 0.000 2.360 222 Q HA 0.315 4.655 4.340 -0.000 0.000 0.202 222 Q C 1.242 177.231 176.000 -0.018 0.000 0.915 222 Q CA 0.528 56.315 55.803 -0.026 0.000 0.943 222 Q CB 0.786 29.510 28.738 -0.024 0.000 1.064 222 Q HN 0.223 nan 8.270 nan 0.000 0.511 223 G N -0.934 107.857 108.800 -0.015 0.000 2.141 223 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 223 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 223 G C 0.262 175.163 174.900 0.003 0.000 0.984 223 G CA -0.330 44.766 45.100 -0.005 0.000 0.660 223 G HN 0.538 nan 8.290 nan 0.000 0.525 224 G N -0.629 108.171 108.800 -0.000 0.000 2.410 224 G HA2 0.628 4.588 3.960 -0.000 0.000 0.330 224 G HA3 0.628 4.588 3.960 -0.000 0.000 0.330 224 G C 0.161 175.066 174.900 0.009 0.000 1.142 224 G CA -0.951 44.150 45.100 0.002 0.000 0.902 224 G HN 0.536 nan 8.290 nan 0.000 0.491 225 L N 1.708 122.936 121.223 0.009 0.000 2.433 225 L HA 0.103 4.443 4.340 -0.000 0.000 0.275 225 L C 0.621 177.488 176.870 -0.005 0.000 1.128 225 L CA -0.257 54.591 54.840 0.013 0.000 0.875 225 L CB 0.706 42.770 42.059 0.008 0.000 1.171 225 L HN 0.629 nan 8.230 nan 0.000 0.463 226 D N 2.995 123.398 120.400 0.004 0.000 2.403 226 D HA 0.177 4.817 4.640 -0.000 0.000 0.278 226 D C 0.310 176.561 176.300 -0.082 0.000 1.230 226 D CA -0.421 53.569 54.000 -0.017 0.000 1.062 226 D CB 0.646 41.465 40.800 0.033 0.000 1.119 226 D HN 0.444 nan 8.370 nan 0.000 0.557 227 R N -0.071 120.340 120.500 -0.149 0.000 2.582 227 R HA 0.349 4.689 4.340 -0.000 0.000 0.271 227 R C -0.539 175.444 176.300 -0.528 0.000 1.078 227 R CA -0.762 55.140 56.100 -0.329 0.000 1.127 227 R CB 0.247 30.303 30.300 -0.407 0.000 1.038 227 R HN 0.322 nan 8.270 nan 0.000 0.500 228 L N 2.931 123.841 121.223 -0.522 0.000 2.319 228 L HA 0.258 4.597 4.340 -0.000 0.000 0.280 228 L C -1.290 175.069 176.870 -0.850 0.000 1.099 228 L CA -0.042 54.485 54.840 -0.522 0.000 0.828 228 L CB 0.068 41.944 42.059 -0.305 0.000 1.150 228 L HN 0.541 nan 8.230 nan 0.000 0.442 229 Y N 2.801 122.692 120.300 -0.682 0.000 2.446 229 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 229 Y C 0.418 175.810 175.900 -0.845 0.000 1.055 229 Y CA -0.516 57.014 58.100 -0.950 0.000 1.101 229 Y CB 2.049 39.492 38.460 -1.695 0.000 1.221 229 Y HN 0.542 nan 8.280 nan 0.000 0.460 230 S N 2.761 118.295 115.700 -0.278 0.000 2.547 230 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 230 S C -1.262 173.444 174.600 0.177 0.000 1.118 230 S CA -1.073 57.114 58.200 -0.022 0.000 0.947 230 S CB 1.849 65.033 63.200 -0.027 0.000 1.053 230 S HN 0.537 nan 8.310 nan 0.000 0.482 231 K N 1.468 122.049 120.400 0.302 0.000 2.562 231 K HA 0.363 4.683 4.320 -0.000 0.000 0.267 231 K C -1.667 175.074 176.600 0.233 0.000 0.938 231 K CA -0.770 55.711 56.287 0.323 0.000 0.840 231 K CB 1.183 34.015 32.500 0.553 0.000 1.390 231 K HN 0.512 nan 8.250 nan 0.000 0.428 232 N N 1.134 119.952 118.700 0.196 0.000 2.514 232 N HA 0.148 4.888 4.740 -0.000 0.000 0.277 232 N C -0.464 175.170 175.510 0.207 0.000 1.126 232 N CA -0.341 52.815 53.050 0.178 0.000 0.978 232 N CB 1.216 39.782 38.487 0.133 0.000 1.106 232 N HN 0.230 nan 8.380 nan 0.000 0.461 233 V N 1.512 121.561 119.914 0.225 0.000 2.928 233 V HA -0.040 4.080 4.120 -0.000 0.000 0.307 233 V C 1.032 177.222 176.094 0.160 0.000 1.105 233 V CA 0.362 62.790 62.300 0.213 0.000 1.223 233 V CB 0.238 32.202 31.823 0.234 0.000 0.930 233 V HN 0.857 nan 8.190 nan 0.000 0.499 234 T N 3.735 118.370 114.554 0.135 0.000 2.944 234 T HA 0.656 5.006 4.350 -0.000 0.000 0.284 234 T C -0.184 174.564 174.700 0.080 0.000 1.010 234 T CA -0.739 61.419 62.100 0.096 0.000 1.025 234 T CB 1.541 70.456 68.868 0.077 0.000 1.079 234 T HN 0.665 nan 8.240 nan 0.000 0.516 235 L N 0.000 121.261 121.223 0.063 0.000 2.949 235 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 235 L CA 0.000 54.869 54.840 0.048 0.000 0.813 235 L CB 0.000 42.084 42.059 0.042 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502