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 1ahw_1_F DATA FIRST_RESID 4 DATA SEQUENCE TNTVAAYNLT WKSTNFKTIL EWEPKPVNQV YTVQISTKSG DWKSKcFYTT DATA SEQUENCE DTEcDLTDEI VKDVKQTYLA RVFSYPAGNX XXXXXXXEPL YENSPEFTPY DATA SEQUENCE LETNLGQPTI QSFEQVGTKV NVTVEDERTL VRRNNTFLSL RDVFGKDLIY DATA SEQUENCE TLYYWKSSSS GKKTAKTNTN EFLIDVDKGE NYcFSVQAVI PSRTVNRKST DATA SEQUENCE DSPVEcMG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.720 174.700 0.033 0.000 1.109 4 T CA 0.000 62.118 62.100 0.030 0.000 1.349 4 T CB 0.000 68.892 68.868 0.039 0.000 0.612 5 N N -0.107 118.618 118.700 0.041 0.000 3.193 5 N HA 0.368 5.109 4.740 0.001 0.000 0.234 5 N C -2.121 173.423 175.510 0.057 0.000 1.267 5 N CA -0.131 52.944 53.050 0.043 0.000 0.875 5 N CB 1.268 39.774 38.487 0.032 0.000 1.592 5 N HN 0.812 nan 8.380 nan 0.000 0.648 6 T N 2.510 117.107 114.554 0.072 0.000 2.985 6 T HA 0.319 4.670 4.350 0.001 0.000 0.315 6 T C 0.027 174.787 174.700 0.100 0.000 1.001 6 T CA -0.383 61.774 62.100 0.095 0.000 1.016 6 T CB 0.954 69.891 68.868 0.115 0.000 0.993 6 T HN 0.226 nan 8.240 nan 0.000 0.454 7 V N 2.479 122.457 119.914 0.107 0.000 3.178 7 V HA 0.442 4.563 4.120 0.001 0.000 0.306 7 V C 1.289 177.450 176.094 0.112 0.000 1.107 7 V CA -0.382 61.974 62.300 0.094 0.000 1.195 7 V CB -0.024 31.860 31.823 0.102 0.000 0.993 7 V HN 1.024 nan 8.190 nan 0.000 0.493 8 A N 2.723 125.572 122.820 0.048 0.000 2.372 8 A HA 0.806 5.127 4.320 0.001 0.000 0.271 8 A C 0.395 177.985 177.584 0.009 0.000 1.470 8 A CA 0.194 52.223 52.037 -0.012 0.000 0.827 8 A CB -0.009 18.938 19.000 -0.089 0.000 1.405 8 A HN 1.509 nan 8.150 nan 0.000 0.536 9 A N -1.817 120.944 122.820 -0.097 0.000 2.356 9 A HA 0.765 5.086 4.320 0.001 0.000 0.323 9 A C -0.916 176.698 177.584 0.049 0.000 1.119 9 A CA -0.386 51.590 52.037 -0.101 0.000 0.790 9 A CB 0.790 19.542 19.000 -0.413 0.000 1.273 9 A HN 1.690 nan 8.150 nan 0.000 0.452 10 Y N -0.969 119.274 120.300 -0.095 0.000 2.562 10 Y HA 0.652 5.203 4.550 0.002 0.000 0.345 10 Y C -0.339 175.544 175.900 -0.029 0.000 1.045 10 Y CA -1.990 56.072 58.100 -0.063 0.000 1.028 10 Y CB 0.952 39.384 38.460 -0.046 0.000 1.297 10 Y HN 0.650 nan 8.280 nan 0.000 0.463 11 N N 0.785 119.455 118.700 -0.050 0.000 2.791 11 N HA -0.153 4.588 4.740 0.001 0.000 0.250 11 N C -1.771 173.668 175.510 -0.118 0.000 1.082 11 N CA 0.435 53.417 53.050 -0.112 0.000 0.680 11 N CB -1.324 37.035 38.487 -0.214 0.000 0.918 11 N HN 0.746 nan 8.380 nan 0.000 0.555 12 L N 0.839 122.016 121.223 -0.076 0.000 2.278 12 L HA 0.361 4.702 4.340 0.001 0.000 0.287 12 L C 0.506 177.311 176.870 -0.109 0.000 1.072 12 L CA 0.512 55.297 54.840 -0.091 0.000 0.819 12 L CB 1.074 43.053 42.059 -0.133 0.000 1.176 12 L HN 0.168 nan 8.230 nan 0.000 0.435 13 T N 1.281 115.745 114.554 -0.150 0.000 2.890 13 T HA 0.292 4.643 4.350 0.001 0.000 0.295 13 T C -0.708 173.895 174.700 -0.162 0.000 0.993 13 T CA -0.634 61.403 62.100 -0.105 0.000 0.979 13 T CB 0.354 69.180 68.868 -0.069 0.000 0.967 13 T HN 0.265 nan 8.240 nan 0.000 0.441 14 W N 2.912 124.133 121.300 -0.133 0.000 2.216 14 W HA 0.434 5.095 4.660 0.001 0.000 0.326 14 W C 0.620 177.003 176.519 -0.226 0.000 1.319 14 W CA -0.441 56.727 57.345 -0.294 0.000 1.213 14 W CB 0.681 29.782 29.460 -0.597 0.000 1.171 14 W HN 0.126 nan 8.180 nan 0.000 0.557 15 K N 3.122 123.538 120.400 0.027 0.000 2.613 15 K HA 0.393 4.713 4.320 0.001 0.000 0.248 15 K C -0.959 175.660 176.600 0.032 0.000 0.959 15 K CA -0.595 55.702 56.287 0.016 0.000 0.855 15 K CB 1.424 33.910 32.500 -0.024 0.000 1.143 15 K HN 0.465 nan 8.250 nan 0.000 0.437 16 S N 0.397 116.134 115.700 0.063 0.000 2.533 16 S HA 0.675 5.145 4.470 0.001 0.000 0.271 16 S C -0.666 173.956 174.600 0.037 0.000 1.143 16 S CA -0.634 57.616 58.200 0.083 0.000 0.891 16 S CB 2.024 65.336 63.200 0.186 0.000 1.105 16 S HN 0.245 nan 8.310 nan 0.000 0.468 17 T N 2.353 116.903 114.554 -0.006 0.000 2.916 17 T HA 0.566 4.916 4.350 0.001 0.000 0.298 17 T C -0.646 174.004 174.700 -0.084 0.000 1.031 17 T CA -0.675 61.392 62.100 -0.054 0.000 0.993 17 T CB 1.029 69.881 68.868 -0.026 0.000 1.045 17 T HN 0.767 nan 8.240 nan 0.000 0.454 18 N N 1.576 120.177 118.700 -0.165 0.000 2.707 18 N HA -0.204 4.537 4.740 0.001 0.000 0.253 18 N C 0.173 175.672 175.510 -0.018 0.000 0.998 18 N CA 0.814 53.796 53.050 -0.114 0.000 0.751 18 N CB -1.435 37.070 38.487 0.029 0.000 0.920 18 N HN 0.780 nan 8.380 nan 0.000 0.539 19 F N -3.521 116.503 119.950 0.125 0.000 2.778 19 F HA -0.336 4.192 4.527 0.001 0.000 0.399 19 F C 1.088 176.963 175.800 0.125 0.000 0.604 19 F CA 1.537 59.617 58.000 0.133 0.000 1.106 19 F CB -1.257 37.806 39.000 0.105 0.000 1.643 19 F HN 0.265 nan 8.300 nan 0.000 0.290 20 K N 2.178 122.674 120.400 0.161 0.000 2.336 20 K HA 0.328 4.648 4.320 0.001 0.000 0.290 20 K C -0.219 176.453 176.600 0.120 0.000 1.067 20 K CA 0.397 56.758 56.287 0.124 0.000 0.962 20 K CB 0.391 32.932 32.500 0.067 0.000 1.008 20 K HN 0.099 nan 8.250 nan 0.000 0.467 21 T N 5.042 119.689 114.554 0.154 0.000 2.855 21 T HA 0.515 4.866 4.350 0.001 0.000 0.281 21 T C -0.263 174.511 174.700 0.124 0.000 1.007 21 T CA -0.580 61.618 62.100 0.163 0.000 1.009 21 T CB 0.927 69.947 68.868 0.253 0.000 0.983 21 T HN 0.465 nan 8.240 nan 0.000 0.455 22 I N 3.211 123.827 120.570 0.076 0.000 2.548 22 I HA 0.269 4.440 4.170 0.001 0.000 0.287 22 I C -1.276 174.785 176.117 -0.095 0.000 1.103 22 I CA -1.022 60.276 61.300 -0.003 0.000 1.049 22 I CB 2.165 40.142 38.000 -0.038 0.000 1.232 22 I HN 0.358 nan 8.210 nan 0.000 0.429 23 L N 8.253 129.366 121.223 -0.183 0.000 2.281 23 L HA 0.416 4.757 4.340 0.001 0.000 0.285 23 L C -0.046 176.713 176.870 -0.184 0.000 1.074 23 L CA 0.248 54.889 54.840 -0.331 0.000 0.817 23 L CB 0.561 42.319 42.059 -0.501 0.000 1.168 23 L HN 0.625 nan 8.230 nan 0.000 0.434 24 E N 4.417 124.467 120.200 -0.251 0.000 2.195 24 E HA 0.647 4.998 4.350 0.001 0.000 0.271 24 E C -1.416 175.029 176.600 -0.258 0.000 0.923 24 E CA -0.845 55.297 56.400 -0.429 0.000 0.790 24 E CB 1.119 30.619 29.700 -0.333 0.000 1.155 24 E HN 0.668 nan 8.360 nan 0.000 0.402 25 W N 0.881 122.002 121.300 -0.299 0.000 3.165 25 W HA 0.639 5.300 4.660 0.001 0.000 0.351 25 W C -1.057 175.200 176.519 -0.438 0.000 1.164 25 W CA -0.921 56.195 57.345 -0.382 0.000 1.074 25 W CB 0.777 29.975 29.460 -0.436 0.000 1.499 25 W HN 0.314 nan 8.180 nan 0.000 0.600 26 E N 1.253 121.251 120.200 -0.337 0.000 2.343 26 E HA 0.446 4.797 4.350 0.001 0.000 0.270 26 E C -2.559 173.710 176.600 -0.553 0.000 0.895 26 E CA -1.838 54.149 56.400 -0.688 0.000 0.767 26 E CB 3.205 31.994 29.700 -1.518 0.000 1.248 26 E HN 0.113 nan 8.360 nan 0.000 0.440 27 P HA 0.165 nan 4.420 nan 0.000 0.304 27 P C -0.618 176.766 177.300 0.140 0.000 1.310 27 P CA -0.742 62.388 63.100 0.050 0.000 0.796 27 P CB 1.085 32.999 31.700 0.358 0.000 1.297 28 K N 1.190 121.663 120.400 0.121 0.000 2.414 28 K HA 0.102 4.423 4.320 0.001 0.000 0.272 28 K C -1.979 174.785 176.600 0.274 0.000 0.993 28 K CA -1.314 55.065 56.287 0.152 0.000 0.964 28 K CB -0.605 31.941 32.500 0.078 0.000 0.925 28 K HN 0.329 nan 8.250 nan 0.000 0.487 29 P HA 0.027 nan 4.420 nan 0.000 0.270 29 P C -0.623 176.728 177.300 0.086 0.000 1.242 29 P CA -0.170 63.031 63.100 0.169 0.000 0.768 29 P CB 0.478 32.117 31.700 -0.102 0.000 0.820 30 V N 4.873 124.847 119.914 0.100 0.000 2.270 30 V HA 0.150 4.271 4.120 0.001 0.000 0.263 30 V C 0.960 177.078 176.094 0.040 0.000 1.066 30 V CA -0.328 62.014 62.300 0.069 0.000 0.857 30 V CB -0.563 31.311 31.823 0.085 0.000 1.099 30 V HN 0.676 nan 8.190 nan 0.000 0.476 31 N N 3.621 122.333 118.700 0.019 0.000 2.738 31 N HA -0.183 4.558 4.740 0.001 0.000 0.249 31 N C -0.165 175.345 175.510 0.000 0.000 1.047 31 N CA 1.438 54.495 53.050 0.011 0.000 0.707 31 N CB -0.317 38.182 38.487 0.020 0.000 0.937 31 N HN 1.054 nan 8.380 nan 0.000 0.545 32 Q N -2.613 117.162 119.800 -0.042 0.000 2.527 32 Q HA 0.599 4.939 4.340 0.001 0.000 0.280 32 Q C -0.884 174.967 176.000 -0.247 0.000 0.977 32 Q CA -0.923 54.824 55.803 -0.094 0.000 0.837 32 Q CB 1.468 30.160 28.738 -0.076 0.000 1.454 32 Q HN 0.144 nan 8.270 nan 0.000 0.387 33 V N -1.260 118.550 119.914 -0.172 0.000 3.103 33 V HA 0.779 4.900 4.120 0.001 0.000 0.318 33 V C -1.480 174.475 176.094 -0.231 0.000 1.114 33 V CA -0.566 61.636 62.300 -0.164 0.000 1.020 33 V CB 1.603 33.522 31.823 0.160 0.000 1.085 33 V HN 0.796 nan 8.190 nan 0.000 0.446 34 Y N -0.458 119.991 120.300 0.249 0.000 2.545 34 Y HA 0.798 5.349 4.550 0.001 0.000 0.348 34 Y C 0.271 176.201 175.900 0.051 0.000 1.002 34 Y CA -0.869 57.267 58.100 0.059 0.000 1.039 34 Y CB 2.319 40.769 38.460 -0.017 0.000 1.271 34 Y HN 0.817 nan 8.280 nan 0.000 0.467 35 T N 1.973 116.565 114.554 0.063 0.000 2.881 35 T HA 0.621 4.972 4.350 0.001 0.000 0.290 35 T C -1.525 173.120 174.700 -0.092 0.000 1.000 35 T CA -0.532 61.553 62.100 -0.026 0.000 0.978 35 T CB 0.763 69.616 68.868 -0.025 0.000 0.997 35 T HN 0.385 nan 8.240 nan 0.000 0.443 36 V N 5.256 125.062 119.914 -0.179 0.000 2.394 36 V HA 0.513 4.634 4.120 0.001 0.000 0.282 36 V C 0.054 176.074 176.094 -0.124 0.000 1.031 36 V CA -0.607 61.566 62.300 -0.212 0.000 0.881 36 V CB 1.532 33.212 31.823 -0.238 0.000 0.982 36 V HN 0.818 nan 8.190 nan 0.000 0.451 37 Q N 3.782 123.573 119.800 -0.016 0.000 2.325 37 Q HA 0.664 5.004 4.340 0.001 0.000 0.270 37 Q C -1.286 174.911 176.000 0.328 0.000 1.020 37 Q CA -0.368 55.500 55.803 0.108 0.000 0.785 37 Q CB 2.345 31.140 28.738 0.096 0.000 1.259 37 Q HN 0.807 nan 8.270 nan 0.000 0.452 38 I N 2.257 123.059 120.570 0.385 0.000 2.608 38 I HA 0.597 4.768 4.170 0.001 0.000 0.295 38 I C -0.896 175.421 176.117 0.334 0.000 1.049 38 I CA -0.263 61.311 61.300 0.456 0.000 1.063 38 I CB 1.766 39.948 38.000 0.303 0.000 1.248 38 I HN 0.795 nan 8.210 nan 0.000 0.424 39 S N 3.298 119.069 115.700 0.118 0.000 2.732 39 S HA 0.608 5.079 4.470 0.001 0.000 0.293 39 S C 0.126 174.722 174.600 -0.007 0.000 1.159 39 S CA -0.013 58.105 58.200 -0.136 0.000 0.847 39 S CB 1.514 64.268 63.200 -0.744 0.000 1.169 39 S HN 0.757 nan 8.310 nan 0.000 0.501 40 T N -0.544 113.972 114.554 -0.063 0.000 4.893 40 T HA 0.369 4.719 4.350 0.001 0.000 0.358 40 T C 0.257 174.836 174.700 -0.203 0.000 1.100 40 T CA 0.085 62.116 62.100 -0.116 0.000 0.912 40 T CB -0.588 68.162 68.868 -0.196 0.000 1.794 40 T HN 0.736 nan 8.240 nan 0.000 0.457 41 K N 1.312 121.572 120.400 -0.234 0.000 2.297 41 K HA 0.342 4.663 4.320 0.001 0.000 0.286 41 K C -0.416 176.072 176.600 -0.187 0.000 1.053 41 K CA 0.317 56.498 56.287 -0.177 0.000 0.940 41 K CB -0.472 31.935 32.500 -0.156 0.000 1.019 41 K HN 0.774 nan 8.250 nan 0.000 0.475 42 S N 1.859 117.446 115.700 -0.187 0.000 3.305 42 S HA -0.054 4.417 4.470 0.001 0.000 0.392 42 S C 0.281 174.722 174.600 -0.265 0.000 0.833 42 S CA 0.516 58.608 58.200 -0.180 0.000 1.355 42 S CB -1.821 61.338 63.200 -0.069 0.000 1.105 42 S HN 1.099 nan 8.310 nan 0.000 0.614 43 G N 1.111 109.602 108.800 -0.515 0.000 2.428 43 G HA2 0.475 4.436 3.960 0.001 0.000 0.305 43 G HA3 0.475 4.436 3.960 0.001 0.000 0.305 43 G C -1.707 172.886 174.900 -0.512 0.000 1.260 43 G CA -0.870 43.983 45.100 -0.411 0.000 0.853 43 G HN 0.341 nan 8.290 nan 0.000 0.480 44 D N 1.064 121.333 120.400 -0.219 0.000 2.497 44 D HA -0.007 4.634 4.640 0.001 0.000 0.285 44 D C -0.319 175.945 176.300 -0.061 0.000 1.452 44 D CA 0.882 54.839 54.000 -0.071 0.000 1.132 44 D CB 0.117 40.906 40.800 -0.017 0.000 1.132 44 D HN 0.202 nan 8.370 nan 0.000 0.555 45 W N 2.744 124.065 121.300 0.035 0.000 2.489 45 W HA 0.024 4.685 4.660 0.001 0.000 0.327 45 W C 1.277 177.804 176.519 0.013 0.000 1.436 45 W CA -0.450 56.916 57.345 0.034 0.000 1.315 45 W CB 0.376 29.850 29.460 0.023 0.000 1.373 45 W HN 0.060 nan 8.180 nan 0.000 0.557 46 K N 3.419 123.981 120.400 0.270 0.000 2.234 46 K HA 0.282 4.603 4.320 0.001 0.000 0.277 46 K C -0.101 176.529 176.600 0.049 0.000 1.038 46 K CA -0.435 55.930 56.287 0.129 0.000 0.888 46 K CB 0.587 33.135 32.500 0.079 0.000 1.091 46 K HN 0.323 nan 8.250 nan 0.000 0.467 47 S N 4.004 119.667 115.700 -0.062 0.000 2.549 47 S HA 0.111 4.582 4.470 0.001 0.000 0.283 47 S C 0.391 174.683 174.600 -0.512 0.000 1.320 47 S CA -0.598 57.407 58.200 -0.324 0.000 1.058 47 S CB 1.194 64.175 63.200 -0.364 0.000 0.882 47 S HN 0.605 nan 8.310 nan 0.000 0.498 48 K N 0.633 120.715 120.400 -0.530 0.000 2.550 48 K HA 0.229 4.550 4.320 0.001 0.000 0.225 48 K C 0.024 176.375 176.600 -0.415 0.000 1.361 48 K CA 0.339 56.395 56.287 -0.385 0.000 0.801 48 K CB -0.295 32.121 32.500 -0.141 0.000 1.698 48 K HN 0.604 nan 8.250 nan 0.000 0.411 49 c N 3.778 122.227 118.600 -0.251 0.000 2.227 49 c HA 0.472 5.043 4.570 0.001 0.000 0.333 49 c C -0.159 173.866 174.090 -0.108 0.000 1.145 49 c CA -0.964 55.312 56.329 -0.088 0.000 1.643 49 c CB -2.180 40.373 42.510 0.070 0.000 2.185 49 c HN 0.120 nan 8.230 nan 0.000 0.497 50 F N 3.026 122.935 119.950 -0.068 0.000 2.472 50 F HA 0.292 4.820 4.527 0.001 0.000 0.364 50 F C 0.818 176.535 175.800 -0.138 0.000 1.090 50 F CA -0.438 57.401 58.000 -0.268 0.000 1.188 50 F CB -0.039 38.854 39.000 -0.178 0.000 1.105 50 F HN 0.680 nan 8.300 nan 0.000 0.536 51 Y N 0.331 120.874 120.300 0.405 0.000 3.086 51 Y HA -0.325 4.226 4.550 0.001 0.000 0.214 51 Y C 1.014 177.032 175.900 0.198 0.000 1.174 51 Y CA 0.675 58.944 58.100 0.283 0.000 1.167 51 Y CB -2.376 36.185 38.460 0.167 0.000 1.285 51 Y HN 0.618 nan 8.280 nan 0.000 0.562 52 T N -0.550 114.168 114.554 0.274 0.000 2.771 52 T HA 0.486 4.837 4.350 0.001 0.000 0.290 52 T C 1.265 176.079 174.700 0.189 0.000 1.005 52 T CA 0.399 62.635 62.100 0.227 0.000 0.944 52 T CB 0.765 69.775 68.868 0.236 0.000 1.147 52 T HN 0.393 nan 8.240 nan 0.000 0.534 53 T N -0.793 113.854 114.554 0.156 0.000 3.144 53 T HA 0.313 4.664 4.350 0.001 0.000 0.290 53 T C -0.235 174.551 174.700 0.142 0.000 0.966 53 T CA -0.577 61.584 62.100 0.101 0.000 0.907 53 T CB 0.175 69.072 68.868 0.049 0.000 1.152 53 T HN 0.421 nan 8.240 nan 0.000 0.532 54 D N 2.758 123.253 120.400 0.159 0.000 2.348 54 D HA 0.297 4.938 4.640 0.001 0.000 0.249 54 D C 0.835 177.128 176.300 -0.012 0.000 1.110 54 D CA 0.077 54.101 54.000 0.041 0.000 0.967 54 D CB 1.768 42.565 40.800 -0.004 0.000 1.139 54 D HN 0.279 nan 8.370 nan 0.000 0.466 55 T N -2.536 111.802 114.554 -0.361 0.000 3.223 55 T HA 0.221 4.572 4.350 0.001 0.000 0.259 55 T C 0.294 173.979 174.700 -1.691 0.000 1.015 55 T CA -0.535 60.931 62.100 -1.056 0.000 0.908 55 T CB -0.245 68.178 68.868 -0.743 0.000 1.054 55 T HN 0.503 nan 8.240 nan 0.000 0.567 56 E N -0.423 119.140 120.200 -1.063 0.000 2.367 56 E HA 0.639 4.990 4.350 0.001 0.000 0.273 56 E C -1.653 174.757 176.600 -0.318 0.000 0.903 56 E CA -1.283 54.651 56.400 -0.776 0.000 0.764 56 E CB 1.776 31.240 29.700 -0.393 0.000 1.252 56 E HN 0.125 nan 8.360 nan 0.000 0.446 57 c N 2.836 121.398 118.600 -0.062 0.000 2.522 57 c HA 0.344 4.915 4.570 0.001 0.000 0.344 57 c C -1.105 173.014 174.090 0.048 0.000 1.104 57 c CA -0.691 55.723 56.329 0.142 0.000 1.317 57 c CB 0.536 43.267 42.510 0.369 0.000 1.896 57 c HN 0.864 nan 8.230 nan 0.000 0.443 58 D N 4.928 125.350 120.400 0.035 0.000 2.416 58 D HA 0.144 4.785 4.640 0.001 0.000 0.240 58 D C 0.837 177.172 176.300 0.057 0.000 1.250 58 D CA 0.127 54.150 54.000 0.038 0.000 0.967 58 D CB 0.565 41.385 40.800 0.032 0.000 1.059 58 D HN 0.725 nan 8.370 nan 0.000 0.512 59 L N 2.893 124.165 121.223 0.081 0.000 2.627 59 L HA 0.011 4.352 4.340 0.001 0.000 0.232 59 L C 2.013 178.940 176.870 0.095 0.000 1.150 59 L CA -0.121 54.779 54.840 0.099 0.000 0.917 59 L CB -0.374 41.788 42.059 0.171 0.000 1.104 59 L HN 0.238 nan 8.230 nan 0.000 0.445 60 T N 0.161 114.773 114.554 0.097 0.000 2.570 60 T HA -0.266 4.085 4.350 0.001 0.000 0.266 60 T C 1.537 176.280 174.700 0.072 0.000 1.071 60 T CA 2.102 64.263 62.100 0.103 0.000 1.172 60 T CB -0.413 68.520 68.868 0.109 0.000 0.864 60 T HN 0.601 nan 8.240 nan 0.000 0.421 61 D N 1.395 121.835 120.400 0.067 0.000 2.239 61 D HA -0.205 4.435 4.640 0.001 0.000 0.202 61 D C 1.759 178.075 176.300 0.027 0.000 0.993 61 D CA 1.002 55.037 54.000 0.058 0.000 0.874 61 D CB -0.186 40.649 40.800 0.058 0.000 0.922 61 D HN 0.371 nan 8.370 nan 0.000 0.464 62 E N 1.024 121.222 120.200 -0.005 0.000 2.011 62 E HA -0.066 4.284 4.350 0.001 0.000 0.191 62 E C 2.609 179.094 176.600 -0.191 0.000 0.980 62 E CA 0.532 56.896 56.400 -0.059 0.000 0.814 62 E CB -0.504 29.156 29.700 -0.065 0.000 0.775 62 E HN 0.501 nan 8.360 nan 0.000 0.454 63 I N 0.668 121.030 120.570 -0.346 0.000 2.194 63 I HA -0.238 3.933 4.170 0.001 0.000 0.246 63 I C 2.382 178.453 176.117 -0.077 0.000 1.093 63 I CA 1.706 62.685 61.300 -0.536 0.000 1.355 63 I CB -1.312 36.541 38.000 -0.244 0.000 1.046 63 I HN 0.005 nan 8.210 nan 0.000 0.413 64 V N -0.704 119.218 119.914 0.014 0.000 2.720 64 V HA -0.199 3.921 4.120 0.001 0.000 0.256 64 V C 2.366 178.479 176.094 0.031 0.000 1.082 64 V CA 1.868 64.194 62.300 0.043 0.000 1.101 64 V CB -1.510 30.361 31.823 0.079 0.000 0.693 64 V HN 0.534 nan 8.190 nan 0.000 0.479 65 K N 0.614 121.044 120.400 0.049 0.000 2.211 65 K HA -0.104 4.216 4.320 0.001 0.000 0.204 65 K C 0.515 177.154 176.600 0.065 0.000 1.047 65 K CA 1.558 57.880 56.287 0.058 0.000 0.935 65 K CB -0.104 32.442 32.500 0.077 0.000 0.728 65 K HN 0.618 nan 8.250 nan 0.000 0.452 66 D N -0.810 119.668 120.400 0.130 0.000 2.491 66 D HA -0.018 4.622 4.640 0.001 0.000 0.232 66 D C 0.615 176.996 176.300 0.135 0.000 1.334 66 D CA -0.210 53.840 54.000 0.083 0.000 0.909 66 D CB 0.871 41.702 40.800 0.052 0.000 1.513 66 D HN -0.122 nan 8.370 nan 0.000 0.514 67 V N 1.720 121.649 119.914 0.025 0.000 2.546 67 V HA -0.147 3.974 4.120 0.001 0.000 0.254 67 V C 1.604 177.740 176.094 0.069 0.000 1.076 67 V CA 1.244 63.582 62.300 0.063 0.000 1.087 67 V CB -0.495 31.235 31.823 -0.154 0.000 0.674 67 V HN 0.332 nan 8.190 nan 0.000 0.470 68 K N 0.197 120.566 120.400 -0.052 0.000 2.487 68 K HA 0.101 4.422 4.320 0.001 0.000 0.192 68 K C 1.006 177.491 176.600 -0.192 0.000 1.027 68 K CA 0.014 56.209 56.287 -0.154 0.000 1.054 68 K CB 0.080 32.412 32.500 -0.281 0.000 0.824 68 K HN 0.617 nan 8.250 nan 0.000 0.510 69 Q N 0.931 120.593 119.800 -0.230 0.000 2.299 69 Q HA 0.071 4.411 4.340 0.001 0.000 0.246 69 Q C -0.812 174.822 176.000 -0.611 0.000 0.935 69 Q CA 0.425 55.938 55.803 -0.484 0.000 0.887 69 Q CB 1.373 29.669 28.738 -0.738 0.000 1.223 69 Q HN -0.194 nan 8.270 nan 0.000 0.439 70 T N 4.310 118.553 114.554 -0.518 0.000 2.733 70 T HA 0.405 4.756 4.350 0.001 0.000 0.294 70 T C -1.194 173.269 174.700 -0.395 0.000 0.956 70 T CA -0.077 61.813 62.100 -0.350 0.000 0.987 70 T CB -0.140 68.617 68.868 -0.185 0.000 0.920 70 T HN 0.395 nan 8.240 nan 0.000 0.470 71 Y N 3.331 123.610 120.300 -0.035 0.000 2.334 71 Y HA 0.614 5.165 4.550 0.002 0.000 0.328 71 Y C 0.189 176.188 175.900 0.164 0.000 1.130 71 Y CA -1.060 57.065 58.100 0.042 0.000 1.163 71 Y CB 0.915 39.420 38.460 0.075 0.000 1.207 71 Y HN 0.392 nan 8.280 nan 0.000 0.471 72 L N 2.681 124.110 121.223 0.343 0.000 2.346 72 L HA 0.922 5.263 4.340 0.001 0.000 0.274 72 L C -0.348 176.883 176.870 0.603 0.000 1.007 72 L CA -0.663 54.427 54.840 0.417 0.000 0.818 72 L CB 1.904 44.107 42.059 0.240 0.000 1.284 72 L HN 0.810 nan 8.230 nan 0.000 0.424 73 A N 2.817 126.028 122.820 0.652 0.000 2.569 73 A HA 1.009 5.330 4.320 0.001 0.000 0.290 73 A C -1.397 176.308 177.584 0.203 0.000 1.136 73 A CA -0.701 51.641 52.037 0.508 0.000 0.710 73 A CB 2.114 21.265 19.000 0.252 0.000 1.303 73 A HN 0.773 nan 8.150 nan 0.000 0.413 74 R N -0.674 119.781 120.500 -0.075 0.000 2.629 74 R HA 0.675 5.016 4.340 0.001 0.000 0.266 74 R C -2.026 174.003 176.300 -0.452 0.000 1.051 74 R CA -0.799 55.108 56.100 -0.320 0.000 0.895 74 R CB 1.245 31.232 30.300 -0.523 0.000 1.246 74 R HN 0.503 nan 8.270 nan 0.000 0.459 75 V N 1.724 121.280 119.914 -0.598 0.000 2.459 75 V HA 0.526 4.647 4.120 0.001 0.000 0.295 75 V C -0.861 174.836 176.094 -0.660 0.000 1.029 75 V CA -0.710 61.175 62.300 -0.693 0.000 0.874 75 V CB 1.197 32.365 31.823 -1.092 0.000 0.985 75 V HN 0.568 nan 8.190 nan 0.000 0.438 76 F N 1.653 121.359 119.950 -0.407 0.000 2.361 76 F HA 0.419 4.947 4.527 0.001 0.000 0.364 76 F C 0.962 176.445 175.800 -0.529 0.000 1.120 76 F CA -0.247 57.487 58.000 -0.443 0.000 1.102 76 F CB 1.586 40.231 39.000 -0.592 0.000 1.183 76 F HN 0.413 nan 8.300 nan 0.000 0.476 77 S N 3.903 119.515 115.700 -0.146 0.000 2.430 77 S HA 0.260 4.731 4.470 0.001 0.000 0.282 77 S C -0.868 173.745 174.600 0.021 0.000 1.186 77 S CA -0.278 57.990 58.200 0.113 0.000 1.060 77 S CB -0.339 62.974 63.200 0.187 0.000 0.966 77 S HN 0.277 nan 8.310 nan 0.000 0.501 78 Y N 3.906 124.321 120.300 0.192 0.000 2.360 78 Y HA 0.406 4.956 4.550 0.001 0.000 0.337 78 Y C -2.183 173.741 175.900 0.041 0.000 1.039 78 Y CA -3.169 55.010 58.100 0.132 0.000 1.109 78 Y CB 0.807 39.388 38.460 0.202 0.000 1.201 78 Y HN 0.392 nan 8.280 nan 0.000 0.458 79 P HA 0.213 nan 4.420 nan 0.000 0.276 79 P C -0.501 176.833 177.300 0.057 0.000 1.243 79 P CA -0.005 63.156 63.100 0.103 0.000 0.768 79 P CB 1.136 32.886 31.700 0.084 0.000 0.856 80 A N 3.961 126.796 122.820 0.026 0.000 2.292 80 A HA 0.592 4.913 4.320 0.001 0.000 0.265 80 A C 1.082 178.664 177.584 -0.004 0.000 1.133 80 A CA 0.464 52.504 52.037 0.005 0.000 0.807 80 A CB -1.138 17.859 19.000 -0.005 0.000 1.102 80 A HN 0.799 nan 8.150 nan 0.000 0.502 81 G N -0.195 108.597 108.800 -0.014 0.000 2.681 81 G HA2 -0.213 3.748 3.960 0.001 0.000 0.320 81 G HA3 -0.213 3.748 3.960 0.001 0.000 0.320 81 G C 0.181 175.067 174.900 -0.023 0.000 1.339 81 G CA 0.478 45.567 45.100 -0.018 0.000 0.916 81 G HN 1.332 nan 8.290 nan 0.000 0.559 92 P HA 0.321 nan 4.420 nan 0.000 0.285 92 P C 0.261 177.739 177.300 0.298 0.000 1.259 92 P CA -0.542 62.751 63.100 0.322 0.000 0.794 92 P CB 0.834 32.855 31.700 0.536 0.000 0.940 93 L N 2.090 123.409 121.223 0.160 0.000 2.464 93 L HA 0.509 4.850 4.340 0.001 0.000 0.264 93 L C -0.005 176.854 176.870 -0.018 0.000 1.199 93 L CA -0.799 54.071 54.840 0.050 0.000 0.818 93 L CB -0.446 41.589 42.059 -0.040 0.000 1.102 93 L HN 0.495 nan 8.230 nan 0.000 0.473 94 Y N -1.326 118.767 120.300 -0.344 0.000 2.581 94 Y HA 0.756 5.307 4.550 0.001 0.000 0.337 94 Y C -1.063 174.529 175.900 -0.513 0.000 1.108 94 Y CA -1.370 56.327 58.100 -0.672 0.000 1.033 94 Y CB 1.434 38.921 38.460 -1.621 0.000 1.318 94 Y HN 0.633 nan 8.280 nan 0.000 0.459 95 E N 1.559 121.484 120.200 -0.457 0.000 2.207 95 E HA 0.468 4.819 4.350 0.001 0.000 0.270 95 E C -1.606 174.844 176.600 -0.250 0.000 0.927 95 E CA -0.720 55.458 56.400 -0.371 0.000 0.799 95 E CB 1.124 30.663 29.700 -0.269 0.000 1.172 95 E HN 0.677 nan 8.360 nan 0.000 0.404 96 N N 0.819 119.424 118.700 -0.159 0.000 2.473 96 N HA 0.311 5.052 4.740 0.001 0.000 0.291 96 N C -1.004 174.500 175.510 -0.011 0.000 1.083 96 N CA -0.413 52.616 53.050 -0.036 0.000 0.951 96 N CB 1.559 40.080 38.487 0.057 0.000 1.164 96 N HN 0.531 nan 8.380 nan 0.000 0.480 97 S N 0.846 116.576 115.700 0.049 0.000 2.632 97 S HA 0.637 5.108 4.470 0.001 0.000 0.271 97 S C -2.523 172.223 174.600 0.244 0.000 1.260 97 S CA -0.991 57.257 58.200 0.081 0.000 1.010 97 S CB 1.083 64.307 63.200 0.040 0.000 0.965 97 S HN 0.259 nan 8.310 nan 0.000 0.534 98 P HA 0.363 nan 4.420 nan 0.000 0.276 98 P C -0.432 177.138 177.300 0.451 0.000 1.244 98 P CA -0.672 62.613 63.100 0.308 0.000 0.801 98 P CB 0.351 32.215 31.700 0.273 0.000 1.006 99 E N 0.137 120.516 120.200 0.300 0.000 2.422 99 E HA 0.241 4.592 4.350 0.001 0.000 0.260 99 E C -0.948 175.761 176.600 0.181 0.000 1.108 99 E CA 0.426 56.970 56.400 0.240 0.000 0.943 99 E CB 0.187 29.964 29.700 0.128 0.000 0.961 99 E HN 0.303 nan 8.360 nan 0.000 0.443 100 F N 0.609 120.441 119.950 -0.197 0.000 2.588 100 F HA 0.245 4.773 4.527 0.001 0.000 0.318 100 F C -1.109 174.574 175.800 -0.194 0.000 1.155 100 F CA -0.537 57.212 58.000 -0.418 0.000 0.967 100 F CB 1.743 39.956 39.000 -1.311 0.000 1.236 100 F HN 0.183 nan 8.300 nan 0.000 0.455 101 T N 7.556 121.765 114.554 -0.575 0.000 3.042 101 T HA 0.243 4.593 4.350 0.001 0.000 0.356 101 T C -2.115 172.185 174.700 -0.666 0.000 1.233 101 T CA -1.376 60.463 62.100 -0.435 0.000 1.038 101 T CB 1.045 69.782 68.868 -0.217 0.000 1.089 101 T HN 0.314 nan 8.240 nan 0.000 0.531 102 P HA -0.255 nan 4.420 nan 0.000 0.219 102 P C 1.132 178.436 177.300 0.007 0.000 1.161 102 P CA 1.192 64.011 63.100 -0.467 0.000 0.909 102 P CB -0.010 31.764 31.700 0.123 0.000 0.793 103 Y N -0.303 120.022 120.300 0.041 0.000 2.256 103 Y HA -0.143 4.407 4.550 0.001 0.000 0.288 103 Y C 1.785 177.765 175.900 0.133 0.000 1.155 103 Y CA 1.502 59.687 58.100 0.141 0.000 1.203 103 Y CB -0.615 37.831 38.460 -0.025 0.000 0.980 103 Y HN -0.130 nan 8.280 nan 0.000 0.530 104 L N -0.671 120.650 121.223 0.163 0.000 2.640 104 L HA 0.158 4.498 4.340 0.001 0.000 0.230 104 L C 0.895 177.753 176.870 -0.020 0.000 1.123 104 L CA 0.302 55.199 54.840 0.095 0.000 0.900 104 L CB 0.117 42.222 42.059 0.077 0.000 1.146 104 L HN 0.160 nan 8.230 nan 0.000 0.484 105 E N -1.612 118.520 120.200 -0.114 0.000 2.603 105 E HA 0.051 4.402 4.350 0.001 0.000 0.218 105 E C 0.595 177.207 176.600 0.020 0.000 0.878 105 E CA -0.034 56.331 56.400 -0.059 0.000 1.348 105 E CB 0.730 30.393 29.700 -0.061 0.000 1.318 105 E HN 0.067 nan 8.360 nan 0.000 0.673 106 T N 2.009 116.521 114.554 -0.070 0.000 2.853 106 T HA 0.070 4.421 4.350 0.001 0.000 0.298 106 T C 0.330 174.962 174.700 -0.114 0.000 0.978 106 T CA -0.416 61.647 62.100 -0.062 0.000 1.152 106 T CB 0.178 68.819 68.868 -0.378 0.000 0.914 106 T HN -0.049 nan 8.240 nan 0.000 0.539 107 N N 3.602 122.270 118.700 -0.054 0.000 2.260 107 N HA 0.189 4.930 4.740 0.001 0.000 0.230 107 N C -0.330 175.105 175.510 -0.125 0.000 1.323 107 N CA -0.086 52.923 53.050 -0.068 0.000 0.897 107 N CB 0.191 38.660 38.487 -0.030 0.000 1.146 107 N HN 0.580 nan 8.380 nan 0.000 0.460 108 L N 0.379 121.534 121.223 -0.114 0.000 2.296 108 L HA 0.427 4.768 4.340 0.001 0.000 0.286 108 L C 1.331 178.161 176.870 -0.067 0.000 1.023 108 L CA -0.954 53.809 54.840 -0.129 0.000 0.812 108 L CB 1.336 43.296 42.059 -0.166 0.000 1.223 108 L HN 0.508 nan 8.230 nan 0.000 0.421 109 G N 1.739 110.511 108.800 -0.047 0.000 2.732 109 G HA2 0.001 3.962 3.960 0.001 0.000 0.244 109 G HA3 0.001 3.962 3.960 0.001 0.000 0.244 109 G C -0.361 174.541 174.900 0.004 0.000 1.226 109 G CA -0.258 44.834 45.100 -0.014 0.000 0.860 109 G HN 0.669 nan 8.290 nan 0.000 0.583 110 Q N 0.323 120.132 119.800 0.016 0.000 2.304 110 Q HA 0.229 4.570 4.340 0.001 0.000 0.260 110 Q C -2.094 173.937 176.000 0.052 0.000 0.965 110 Q CA -1.354 54.468 55.803 0.032 0.000 0.898 110 Q CB 0.865 29.620 28.738 0.028 0.000 1.196 110 Q HN 0.205 nan 8.270 nan 0.000 0.402 111 P HA 0.170 nan 4.420 nan 0.000 0.272 111 P C -1.215 176.123 177.300 0.063 0.000 1.240 111 P CA -0.190 62.971 63.100 0.102 0.000 0.791 111 P CB 0.890 32.696 31.700 0.176 0.000 0.978 112 T N 0.966 115.544 114.554 0.039 0.000 2.893 112 T HA 0.478 4.829 4.350 0.001 0.000 0.293 112 T C -0.151 174.540 174.700 -0.015 0.000 1.027 112 T CA -0.430 61.681 62.100 0.018 0.000 0.988 112 T CB 0.645 69.525 68.868 0.020 0.000 1.043 112 T HN 0.174 nan 8.240 nan 0.000 0.461 113 I N 3.180 123.737 120.570 -0.022 0.000 2.291 113 I HA 0.166 4.337 4.170 0.001 0.000 0.292 113 I C 1.707 177.817 176.117 -0.013 0.000 1.064 113 I CA -0.130 61.132 61.300 -0.064 0.000 1.269 113 I CB 1.264 39.183 38.000 -0.135 0.000 1.418 113 I HN 0.776 nan 8.210 nan 0.000 0.485 114 Q N 4.836 124.624 119.800 -0.020 0.000 2.224 114 Q HA -0.085 4.256 4.340 0.001 0.000 0.203 114 Q C -0.034 175.986 176.000 0.033 0.000 0.970 114 Q CA 0.926 56.731 55.803 0.004 0.000 0.865 114 Q CB 0.415 29.144 28.738 -0.014 0.000 0.922 114 Q HN 0.860 nan 8.270 nan 0.000 0.445 115 S N -1.653 114.086 115.700 0.064 0.000 2.663 115 S HA 0.473 4.944 4.470 0.001 0.000 0.264 115 S C -1.520 173.217 174.600 0.227 0.000 1.112 115 S CA -0.623 57.640 58.200 0.105 0.000 0.823 115 S CB 0.628 63.836 63.200 0.013 0.000 1.111 115 S HN 0.503 nan 8.310 nan 0.000 0.476 116 F N -0.862 119.016 119.950 -0.119 0.000 3.362 116 F HA 0.663 5.191 4.527 0.001 0.000 0.360 116 F C -1.238 174.503 175.800 -0.098 0.000 1.163 116 F CA -0.650 57.258 58.000 -0.152 0.000 1.359 116 F CB 0.583 39.406 39.000 -0.294 0.000 1.735 116 F HN 0.852 nan 8.300 nan 0.000 0.763 117 E N 4.285 124.441 120.200 -0.073 0.000 2.238 117 E HA 0.341 4.692 4.350 0.001 0.000 0.267 117 E C -1.421 175.152 176.600 -0.045 0.000 0.887 117 E CA -0.617 55.715 56.400 -0.112 0.000 0.769 117 E CB 2.272 31.904 29.700 -0.114 0.000 1.187 117 E HN 0.849 nan 8.360 nan 0.000 0.416 118 Q N 1.729 121.500 119.800 -0.048 0.000 2.289 118 Q HA 0.171 4.512 4.340 0.001 0.000 0.273 118 Q C -0.090 175.888 176.000 -0.035 0.000 1.029 118 Q CA -0.044 55.738 55.803 -0.034 0.000 0.896 118 Q CB 1.254 29.969 28.738 -0.038 0.000 1.182 118 Q HN 0.349 nan 8.270 nan 0.000 0.385 119 V N 2.975 122.871 119.914 -0.030 0.000 2.812 119 V HA 0.308 4.428 4.120 0.001 0.000 0.344 119 V C 0.771 176.850 176.094 -0.025 0.000 1.244 119 V CA 0.545 62.829 62.300 -0.027 0.000 1.447 119 V CB -0.578 31.231 31.823 -0.023 0.000 1.534 119 V HN 1.098 nan 8.190 nan 0.000 0.590 120 G N 1.735 110.518 108.800 -0.027 0.000 2.709 120 G HA2 -0.266 3.695 3.960 0.001 0.000 0.228 120 G HA3 -0.266 3.695 3.960 0.001 0.000 0.228 120 G C 0.761 175.643 174.900 -0.029 0.000 1.215 120 G CA 0.103 45.188 45.100 -0.025 0.000 1.003 120 G HN 0.282 nan 8.290 nan 0.000 0.584 121 T N 1.994 116.532 114.554 -0.026 0.000 3.007 121 T HA 0.151 4.501 4.350 0.001 0.000 0.270 121 T C 1.081 175.753 174.700 -0.047 0.000 1.107 121 T CA 2.019 64.101 62.100 -0.030 0.000 1.118 121 T CB -0.167 68.690 68.868 -0.020 0.000 0.889 121 T HN 0.548 nan 8.240 nan 0.000 0.506 122 K N 0.306 120.678 120.400 -0.046 0.000 2.306 122 K HA 0.635 4.956 4.320 0.001 0.000 0.236 122 K C -1.203 175.361 176.600 -0.060 0.000 1.013 122 K CA -0.824 55.426 56.287 -0.061 0.000 0.857 122 K CB 2.346 34.821 32.500 -0.043 0.000 1.214 122 K HN -0.211 nan 8.250 nan 0.000 0.449 123 V N 1.512 121.382 119.914 -0.073 0.000 2.357 123 V HA 0.187 4.308 4.120 0.001 0.000 0.284 123 V C -0.371 175.705 176.094 -0.029 0.000 1.018 123 V CA -0.864 61.415 62.300 -0.035 0.000 0.841 123 V CB 1.114 32.928 31.823 -0.016 0.000 0.991 123 V HN 0.735 nan 8.190 nan 0.000 0.437 124 N N 4.459 123.157 118.700 -0.003 0.000 2.521 124 N HA 0.290 5.031 4.740 0.001 0.000 0.236 124 N C -0.833 174.684 175.510 0.011 0.000 1.067 124 N CA -0.366 52.685 53.050 0.002 0.000 0.939 124 N CB 1.022 39.506 38.487 -0.005 0.000 1.201 124 N HN 0.458 nan 8.380 nan 0.000 0.511 125 V N 2.891 122.788 119.914 -0.029 0.000 2.465 125 V HA 0.229 4.350 4.120 0.001 0.000 0.279 125 V C 0.535 176.651 176.094 0.036 0.000 1.045 125 V CA -0.087 62.142 62.300 -0.119 0.000 0.938 125 V CB 1.471 33.012 31.823 -0.471 0.000 0.986 125 V HN 0.566 nan 8.190 nan 0.000 0.467 126 T N 4.384 118.933 114.554 -0.009 0.000 2.863 126 T HA 0.576 4.926 4.350 0.001 0.000 0.285 126 T C -0.555 174.110 174.700 -0.058 0.000 1.009 126 T CA -0.287 61.806 62.100 -0.012 0.000 0.989 126 T CB 1.667 70.520 68.868 -0.025 0.000 1.004 126 T HN 0.352 nan 8.240 nan 0.000 0.455 127 V N 3.502 123.344 119.914 -0.120 0.000 2.539 127 V HA 0.394 4.515 4.120 0.001 0.000 0.292 127 V C 0.494 176.486 176.094 -0.170 0.000 1.045 127 V CA -0.870 61.303 62.300 -0.213 0.000 0.945 127 V CB 1.554 33.050 31.823 -0.545 0.000 0.993 127 V HN 0.851 nan 8.190 nan 0.000 0.464 128 E N 2.688 122.825 120.200 -0.105 0.000 2.290 128 E HA 0.051 4.402 4.350 0.001 0.000 0.277 128 E C -0.737 175.847 176.600 -0.028 0.000 1.035 128 E CA -0.544 55.828 56.400 -0.047 0.000 0.873 128 E CB 0.777 30.470 29.700 -0.013 0.000 1.029 128 E HN 0.707 nan 8.360 nan 0.000 0.419 129 D N 4.559 124.958 120.400 -0.001 0.000 2.508 129 D HA 0.037 4.677 4.640 0.001 0.000 0.224 129 D C -0.331 176.013 176.300 0.072 0.000 1.171 129 D CA -0.207 53.823 54.000 0.050 0.000 1.006 129 D CB -0.003 40.828 40.800 0.051 0.000 1.073 129 D HN 0.421 nan 8.370 nan 0.000 0.513 130 E N 1.856 122.108 120.200 0.087 0.000 2.604 130 E HA -0.144 4.207 4.350 0.001 0.000 0.267 130 E C 0.224 176.878 176.600 0.091 0.000 0.970 130 E CA 0.264 56.713 56.400 0.082 0.000 0.956 130 E CB 0.472 30.230 29.700 0.095 0.000 0.939 130 E HN 0.482 nan 8.360 nan 0.000 0.465 131 R N 1.889 122.425 120.500 0.061 0.000 2.428 131 R HA 0.489 4.830 4.340 0.001 0.000 0.294 131 R C -0.476 175.851 176.300 0.044 0.000 1.000 131 R CA -0.429 55.706 56.100 0.058 0.000 0.960 131 R CB 1.205 31.515 30.300 0.018 0.000 1.076 131 R HN 0.583 nan 8.270 nan 0.000 0.475 132 T N -0.369 114.234 114.554 0.082 0.000 2.919 132 T HA 0.293 4.644 4.350 0.001 0.000 0.282 132 T C 1.209 175.885 174.700 -0.041 0.000 1.020 132 T CA -1.093 61.068 62.100 0.102 0.000 0.994 132 T CB 0.984 70.028 68.868 0.293 0.000 1.180 132 T HN 0.576 nan 8.240 nan 0.000 0.566 133 L N 0.305 121.534 121.223 0.011 0.000 2.313 133 L HA 0.153 4.494 4.340 0.001 0.000 0.214 133 L C 0.716 177.762 176.870 0.293 0.000 1.119 133 L CA 0.004 54.828 54.840 -0.027 0.000 0.809 133 L CB -0.163 41.928 42.059 0.053 0.000 0.933 133 L HN 0.486 nan 8.230 nan 0.000 0.449 134 V N 1.453 121.475 119.914 0.181 0.000 2.681 134 V HA -0.134 3.987 4.120 0.001 0.000 0.306 134 V C 0.505 176.717 176.094 0.197 0.000 1.077 134 V CA 0.558 62.905 62.300 0.078 0.000 1.224 134 V CB 0.087 31.811 31.823 -0.165 0.000 0.879 134 V HN 0.356 nan 8.190 nan 0.000 0.494 135 R N 5.475 126.041 120.500 0.109 0.000 2.483 135 R HA 0.479 4.820 4.340 0.001 0.000 0.303 135 R C -0.226 176.053 176.300 -0.036 0.000 0.987 135 R CA -0.796 55.320 56.100 0.027 0.000 0.881 135 R CB 1.113 31.347 30.300 -0.110 0.000 1.177 135 R HN 0.879 nan 8.270 nan 0.000 0.451 136 R N 5.137 125.614 120.500 -0.040 0.000 2.265 136 R HA 0.354 4.695 4.340 0.001 0.000 0.319 136 R C -0.584 175.681 176.300 -0.058 0.000 1.006 136 R CA -0.288 55.785 56.100 -0.044 0.000 0.880 136 R CB 0.686 30.965 30.300 -0.035 0.000 1.077 136 R HN 0.834 nan 8.270 nan 0.000 0.454 137 N N 2.146 120.812 118.700 -0.056 0.000 1.870 137 N HA -0.247 4.494 4.740 0.001 0.000 0.135 137 N C -1.065 174.390 175.510 -0.091 0.000 0.856 137 N CA 0.922 53.937 53.050 -0.059 0.000 0.877 137 N CB -0.915 37.542 38.487 -0.049 0.000 0.915 137 N HN 0.788 nan 8.380 nan 0.000 0.658 138 N N 1.129 119.772 118.700 -0.095 0.000 3.188 138 N HA 0.377 5.118 4.740 0.001 0.000 0.279 138 N C -0.910 174.497 175.510 -0.172 0.000 1.213 138 N CA 0.334 53.303 53.050 -0.136 0.000 1.138 138 N CB 0.450 38.878 38.487 -0.097 0.000 1.417 138 N HN 0.343 nan 8.380 nan 0.000 0.526 139 T N 0.240 114.659 114.554 -0.226 0.000 2.977 139 T HA 0.287 4.638 4.350 0.001 0.000 0.345 139 T C -1.234 173.341 174.700 -0.209 0.000 1.562 139 T CA -0.543 61.434 62.100 -0.204 0.000 1.090 139 T CB 0.704 69.528 68.868 -0.074 0.000 1.383 139 T HN -0.055 nan 8.240 nan 0.000 0.484 140 F N 2.627 122.585 119.950 0.013 0.000 2.404 140 F HA 0.498 5.025 4.527 0.001 0.000 0.358 140 F C 0.373 176.184 175.800 0.019 0.000 1.120 140 F CA -1.174 56.837 58.000 0.018 0.000 1.144 140 F CB 0.413 39.431 39.000 0.031 0.000 1.133 140 F HN 0.248 nan 8.300 nan 0.000 0.495 141 L N 3.650 124.998 121.223 0.209 0.000 2.305 141 L HA 0.303 4.643 4.340 0.001 0.000 0.281 141 L C 0.812 177.761 176.870 0.132 0.000 1.085 141 L CA -0.609 54.302 54.840 0.118 0.000 0.813 141 L CB 0.968 43.056 42.059 0.047 0.000 1.157 141 L HN 0.704 nan 8.230 nan 0.000 0.436 142 S N 2.549 118.322 115.700 0.122 0.000 2.598 142 S HA 0.025 4.495 4.470 0.001 0.000 0.256 142 S C 1.004 175.709 174.600 0.175 0.000 1.350 142 S CA -0.487 57.794 58.200 0.135 0.000 0.984 142 S CB 0.672 63.943 63.200 0.117 0.000 0.930 142 S HN 0.558 nan 8.310 nan 0.000 0.577 143 L N 0.795 122.149 121.223 0.218 0.000 2.083 143 L HA 0.105 4.445 4.340 0.001 0.000 0.209 143 L C 2.570 179.650 176.870 0.349 0.000 1.083 143 L CA 1.820 56.858 54.840 0.329 0.000 0.752 143 L CB -1.311 40.901 42.059 0.255 0.000 0.899 143 L HN 0.897 nan 8.230 nan 0.000 0.433 144 R N -0.379 120.265 120.500 0.238 0.000 2.280 144 R HA -0.070 4.270 4.340 0.001 0.000 0.207 144 R C 1.413 177.813 176.300 0.167 0.000 1.043 144 R CA 1.043 57.271 56.100 0.212 0.000 1.006 144 R CB -0.417 29.986 30.300 0.172 0.000 0.885 144 R HN 0.346 nan 8.270 nan 0.000 0.467 145 D N -1.072 119.411 120.400 0.138 0.000 2.213 145 D HA -0.035 4.605 4.640 0.001 0.000 0.205 145 D C 1.641 177.958 176.300 0.029 0.000 0.961 145 D CA 0.823 54.868 54.000 0.076 0.000 0.853 145 D CB 0.085 40.920 40.800 0.058 0.000 0.967 145 D HN 0.039 nan 8.370 nan 0.000 0.496 146 V N 0.252 120.169 119.914 0.005 0.000 2.283 146 V HA -0.162 3.959 4.120 0.001 0.000 0.243 146 V C 1.905 177.842 176.094 -0.263 0.000 1.039 146 V CA 1.351 63.517 62.300 -0.223 0.000 1.016 146 V CB -0.428 31.100 31.823 -0.492 0.000 0.650 146 V HN 0.070 nan 8.190 nan 0.000 0.449 147 F N 0.225 120.203 119.950 0.046 0.000 2.270 147 F HA 0.396 4.924 4.527 0.001 0.000 0.295 147 F C 1.825 177.673 175.800 0.080 0.000 1.087 147 F CA 0.986 59.010 58.000 0.041 0.000 1.365 147 F CB -0.921 38.038 39.000 -0.069 0.000 1.056 147 F HN 0.318 nan 8.300 nan 0.000 0.506 148 G N 0.499 109.425 108.800 0.209 0.000 2.552 148 G HA2 -0.430 3.531 3.960 0.001 0.000 0.265 148 G HA3 -0.430 3.531 3.960 0.001 0.000 0.265 148 G C 0.971 175.947 174.900 0.126 0.000 1.234 148 G CA 0.376 45.557 45.100 0.135 0.000 0.944 148 G HN 0.313 nan 8.290 nan 0.000 0.568 149 K N 0.152 120.605 120.400 0.090 0.000 2.286 149 K HA -0.149 4.171 4.320 0.001 0.000 0.203 149 K C 1.308 177.950 176.600 0.071 0.000 1.045 149 K CA 1.655 57.981 56.287 0.065 0.000 0.935 149 K CB -0.205 32.324 32.500 0.047 0.000 0.737 149 K HN 0.434 nan 8.250 nan 0.000 0.460 150 D N 0.913 121.385 120.400 0.121 0.000 2.982 150 D HA 0.014 4.655 4.640 0.001 0.000 0.238 150 D C -1.304 175.049 176.300 0.088 0.000 1.168 150 D CA 0.092 54.174 54.000 0.136 0.000 0.947 150 D CB -0.226 40.720 40.800 0.243 0.000 1.147 150 D HN 0.097 nan 8.370 nan 0.000 0.450 151 L N 2.038 123.253 121.223 -0.013 0.000 2.727 151 L HA 0.305 4.646 4.340 0.001 0.000 0.255 151 L C -1.910 174.828 176.870 -0.221 0.000 0.983 151 L CA -0.489 54.241 54.840 -0.184 0.000 0.945 151 L CB 0.942 42.875 42.059 -0.210 0.000 1.242 151 L HN -0.160 nan 8.230 nan 0.000 0.449 152 I N 4.186 124.629 120.570 -0.211 0.000 2.365 152 I HA 0.278 4.448 4.170 0.001 0.000 0.291 152 I C -0.407 175.580 176.117 -0.217 0.000 1.004 152 I CA -0.153 61.066 61.300 -0.134 0.000 1.311 152 I CB 1.090 39.059 38.000 -0.052 0.000 1.401 152 I HN 0.480 nan 8.210 nan 0.000 0.491 153 Y N 4.011 124.320 120.300 0.015 0.000 2.323 153 Y HA 0.296 4.847 4.550 0.001 0.000 0.331 153 Y C 0.763 176.780 175.900 0.196 0.000 1.092 153 Y CA -0.205 57.957 58.100 0.103 0.000 1.150 153 Y CB 1.399 39.939 38.460 0.134 0.000 1.200 153 Y HN 0.396 nan 8.280 nan 0.000 0.472 154 T N 5.559 120.312 114.554 0.332 0.000 2.772 154 T HA 0.358 4.709 4.350 0.001 0.000 0.288 154 T C -1.030 173.754 174.700 0.139 0.000 0.994 154 T CA -0.533 61.692 62.100 0.209 0.000 0.951 154 T CB 0.371 69.339 68.868 0.168 0.000 0.933 154 T HN 0.336 nan 8.240 nan 0.000 0.447 155 L N 4.471 125.691 121.223 -0.005 0.000 2.307 155 L HA 0.597 4.938 4.340 0.001 0.000 0.282 155 L C -1.644 175.003 176.870 -0.372 0.000 1.051 155 L CA -0.660 54.063 54.840 -0.196 0.000 0.804 155 L CB 0.416 42.093 42.059 -0.637 0.000 1.197 155 L HN 0.563 nan 8.230 nan 0.000 0.431 156 Y N 5.920 126.293 120.300 0.121 0.000 2.338 156 Y HA 0.529 5.080 4.550 0.001 0.000 0.328 156 Y C -0.722 175.311 175.900 0.221 0.000 0.965 156 Y CA -0.481 57.723 58.100 0.173 0.000 1.208 156 Y CB 0.950 39.574 38.460 0.273 0.000 1.132 156 Y HN 0.618 nan 8.280 nan 0.000 0.469 157 Y N 0.393 120.801 120.300 0.180 0.000 2.633 157 Y HA 0.924 5.474 4.550 0.001 0.000 0.339 157 Y C -1.128 174.804 175.900 0.053 0.000 1.045 157 Y CA -2.290 55.693 58.100 -0.195 0.000 1.098 157 Y CB 1.704 40.104 38.460 -0.101 0.000 1.296 157 Y HN 0.565 nan 8.280 nan 0.000 0.494 158 W N -0.259 121.074 121.300 0.054 0.000 2.946 158 W HA 0.556 5.217 4.660 0.002 0.000 0.364 158 W C -2.430 173.877 176.519 -0.354 0.000 1.134 158 W CA -1.728 55.543 57.345 -0.122 0.000 1.140 158 W CB 0.650 30.023 29.460 -0.146 0.000 1.463 158 W HN 0.736 nan 8.180 nan 0.000 0.564 159 K N 0.671 120.874 120.400 -0.329 0.000 2.292 159 K HA 0.554 4.875 4.320 0.001 0.000 0.257 159 K C 0.894 177.431 176.600 -0.106 0.000 0.940 159 K CA 0.078 56.016 56.287 -0.582 0.000 0.811 159 K CB 2.210 34.074 32.500 -1.060 0.000 1.120 159 K HN 0.809 nan 8.250 nan 0.000 0.428 160 S N 2.789 118.447 115.700 -0.069 0.000 2.490 160 S HA -0.391 4.080 4.470 0.001 0.000 0.291 160 S C 1.658 176.269 174.600 0.019 0.000 1.182 160 S CA 2.309 60.526 58.200 0.029 0.000 1.215 160 S CB -1.431 61.763 63.200 -0.010 0.000 1.176 160 S HN 0.762 nan 8.310 nan 0.000 0.440 161 S N 1.370 117.053 115.700 -0.029 0.000 2.429 161 S HA -0.132 4.339 4.470 0.001 0.000 0.251 161 S C 1.153 175.741 174.600 -0.020 0.000 1.104 161 S CA 1.555 59.739 58.200 -0.027 0.000 1.130 161 S CB -0.648 62.526 63.200 -0.045 0.000 1.000 161 S HN 0.937 nan 8.310 nan 0.000 0.449 162 S N -1.623 114.066 115.700 -0.018 0.000 2.671 162 S HA 0.477 4.948 4.470 0.001 0.000 0.277 162 S C 0.982 175.541 174.600 -0.069 0.000 1.165 162 S CA -0.044 58.135 58.200 -0.036 0.000 0.822 162 S CB 1.352 64.530 63.200 -0.036 0.000 1.150 162 S HN 0.251 nan 8.310 nan 0.000 0.479 163 S N 1.235 116.869 115.700 -0.109 0.000 2.371 163 S HA 0.166 4.637 4.470 0.001 0.000 0.224 163 S C 1.255 175.727 174.600 -0.213 0.000 1.029 163 S CA 0.597 58.682 58.200 -0.192 0.000 0.978 163 S CB -1.332 61.772 63.200 -0.159 0.000 0.833 163 S HN 1.216 nan 8.310 nan 0.000 0.466 164 G N 2.158 110.886 108.800 -0.121 0.000 2.299 164 G HA2 0.368 4.329 3.960 0.001 0.000 0.256 164 G HA3 0.368 4.329 3.960 0.001 0.000 0.256 164 G C -0.275 174.592 174.900 -0.055 0.000 1.259 164 G CA -0.417 44.630 45.100 -0.090 0.000 0.943 164 G HN 0.433 nan 8.290 nan 0.000 0.479 165 K N 1.275 121.644 120.400 -0.053 0.000 2.502 165 K HA 0.675 4.996 4.320 0.001 0.000 0.252 165 K C 0.079 176.647 176.600 -0.054 0.000 1.043 165 K CA -0.649 55.655 56.287 0.029 0.000 0.999 165 K CB 1.300 33.852 32.500 0.087 0.000 1.343 165 K HN 0.393 nan 8.250 nan 0.000 0.513 166 K N 0.327 120.595 120.400 -0.221 0.000 2.498 166 K HA 0.387 4.707 4.320 0.001 0.000 0.254 166 K C -1.182 175.019 176.600 -0.665 0.000 0.933 166 K CA -0.729 55.290 56.287 -0.447 0.000 0.806 166 K CB 2.364 34.504 32.500 -0.602 0.000 1.301 166 K HN 0.579 nan 8.250 nan 0.000 0.432 167 T N 0.190 114.517 114.554 -0.378 0.000 2.949 167 T HA 0.807 5.158 4.350 0.001 0.000 0.287 167 T C -0.930 173.733 174.700 -0.061 0.000 1.034 167 T CA -0.929 60.971 62.100 -0.334 0.000 1.018 167 T CB 1.761 70.463 68.868 -0.276 0.000 1.135 167 T HN 0.674 nan 8.240 nan 0.000 0.532 168 A N 1.410 124.241 122.820 0.018 0.000 2.518 168 A HA 0.607 4.928 4.320 0.001 0.000 0.295 168 A C -0.811 176.950 177.584 0.295 0.000 1.052 168 A CA -0.851 51.321 52.037 0.225 0.000 0.824 168 A CB 1.109 20.352 19.000 0.405 0.000 1.325 168 A HN 0.728 nan 8.150 nan 0.000 0.394 169 K N 0.737 121.262 120.400 0.208 0.000 2.098 169 K HA 0.802 5.123 4.320 0.001 0.000 0.261 169 K C -0.387 176.272 176.600 0.098 0.000 0.987 169 K CA -0.052 56.330 56.287 0.158 0.000 0.916 169 K CB 1.418 33.964 32.500 0.077 0.000 1.039 169 K HN 0.830 nan 8.250 nan 0.000 0.455 170 T N 1.270 115.832 114.554 0.014 0.000 2.957 170 T HA 0.247 4.598 4.350 0.001 0.000 0.336 170 T C -1.886 172.787 174.700 -0.045 0.000 1.462 170 T CA -0.907 61.105 62.100 -0.148 0.000 1.073 170 T CB 0.565 69.067 68.868 -0.612 0.000 1.319 170 T HN 0.797 nan 8.240 nan 0.000 0.485 171 N N 2.030 120.705 118.700 -0.042 0.000 2.642 171 N HA 0.343 5.084 4.740 0.001 0.000 0.308 171 N C -0.347 175.173 175.510 0.016 0.000 1.914 171 N CA -0.456 52.599 53.050 0.008 0.000 0.893 171 N CB 0.636 39.124 38.487 0.001 0.000 1.322 171 N HN 0.653 nan 8.380 nan 0.000 0.490 172 T N -1.336 113.220 114.554 0.003 0.000 2.606 172 T HA 0.351 4.701 4.350 0.001 0.000 0.280 172 T C -0.055 174.615 174.700 -0.050 0.000 1.074 172 T CA -0.476 61.612 62.100 -0.019 0.000 1.140 172 T CB 0.499 69.321 68.868 -0.076 0.000 1.631 172 T HN 0.059 nan 8.240 nan 0.000 0.464 173 N N 0.671 119.293 118.700 -0.130 0.000 2.166 173 N HA 0.161 4.902 4.740 0.001 0.000 0.213 173 N C -0.313 175.048 175.510 -0.249 0.000 1.222 173 N CA -0.175 52.748 53.050 -0.213 0.000 0.900 173 N CB 1.038 39.439 38.487 -0.142 0.000 1.055 173 N HN 0.620 nan 8.380 nan 0.000 0.515 174 E N 0.141 120.196 120.200 -0.242 0.000 2.263 174 E HA 0.296 4.647 4.350 0.001 0.000 0.264 174 E C -1.269 175.155 176.600 -0.293 0.000 0.923 174 E CA -0.489 55.814 56.400 -0.162 0.000 0.802 174 E CB 1.361 31.021 29.700 -0.068 0.000 1.228 174 E HN -0.162 nan 8.360 nan 0.000 0.417 175 F N 0.435 120.329 119.950 -0.093 0.000 2.556 175 F HA 0.426 4.954 4.527 0.001 0.000 0.327 175 F C -0.098 175.650 175.800 -0.087 0.000 1.059 175 F CA -1.123 56.828 58.000 -0.081 0.000 0.953 175 F CB 1.574 40.509 39.000 -0.108 0.000 1.227 175 F HN 0.257 nan 8.300 nan 0.000 0.478 176 L N 4.316 125.608 121.223 0.115 0.000 2.488 176 L HA 0.421 4.762 4.340 0.001 0.000 0.250 176 L C -0.310 176.567 176.870 0.012 0.000 1.280 176 L CA -0.344 54.517 54.840 0.034 0.000 0.929 176 L CB 0.356 42.422 42.059 0.012 0.000 1.200 176 L HN 0.516 nan 8.230 nan 0.000 0.495 177 I N -2.188 118.354 120.570 -0.048 0.000 2.677 177 I HA 0.524 4.695 4.170 0.001 0.000 0.305 177 I C -0.233 175.809 176.117 -0.124 0.000 0.988 177 I CA -0.417 60.811 61.300 -0.119 0.000 1.260 177 I CB 1.495 39.264 38.000 -0.386 0.000 1.410 177 I HN 0.184 nan 8.210 nan 0.000 0.523 178 D N 4.275 124.619 120.400 -0.092 0.000 2.177 178 D HA 0.491 5.131 4.640 0.001 0.000 0.247 178 D C -0.486 175.737 176.300 -0.128 0.000 1.063 178 D CA 0.005 53.959 54.000 -0.078 0.000 0.867 178 D CB 2.432 43.222 40.800 -0.016 0.000 1.168 178 D HN 0.557 nan 8.370 nan 0.000 0.445 179 V N -0.941 118.857 119.914 -0.194 0.000 2.962 179 V HA 0.404 4.525 4.120 0.001 0.000 0.313 179 V C -0.629 175.375 176.094 -0.150 0.000 1.099 179 V CA -1.123 60.985 62.300 -0.320 0.000 0.971 179 V CB 2.186 33.358 31.823 -1.085 0.000 1.028 179 V HN 0.195 nan 8.190 nan 0.000 0.430 180 D N 2.893 123.329 120.400 0.060 0.000 2.368 180 D HA 0.068 4.709 4.640 0.001 0.000 0.268 180 D C 0.447 176.808 176.300 0.102 0.000 1.298 180 D CA 0.533 54.620 54.000 0.145 0.000 0.938 180 D CB 0.522 41.475 40.800 0.255 0.000 1.101 180 D HN 0.776 nan 8.370 nan 0.000 0.509 181 K N 1.761 122.187 120.400 0.043 0.000 2.434 181 K HA -0.042 4.279 4.320 0.001 0.000 0.266 181 K C 0.713 177.346 176.600 0.054 0.000 1.096 181 K CA 0.828 57.133 56.287 0.029 0.000 1.182 181 K CB -0.185 32.329 32.500 0.022 0.000 0.813 181 K HN 0.722 nan 8.250 nan 0.000 0.490 182 G N 3.509 112.337 108.800 0.048 0.000 2.353 182 G HA2 -0.203 3.758 3.960 0.001 0.000 0.294 182 G HA3 -0.203 3.758 3.960 0.001 0.000 0.294 182 G C -0.786 174.172 174.900 0.097 0.000 1.077 182 G CA 0.163 45.298 45.100 0.059 0.000 1.098 182 G HN 0.640 nan 8.290 nan 0.000 0.511 183 E N -0.220 120.075 120.200 0.159 0.000 2.356 183 E HA 0.253 4.604 4.350 0.001 0.000 0.275 183 E C -0.542 176.236 176.600 0.297 0.000 0.904 183 E CA -0.942 55.601 56.400 0.237 0.000 0.757 183 E CB 1.268 31.222 29.700 0.425 0.000 1.232 183 E HN 0.318 nan 8.360 nan 0.000 0.442 184 N N 2.414 121.203 118.700 0.148 0.000 2.414 184 N HA 0.166 4.907 4.740 0.001 0.000 0.256 184 N C -1.255 174.241 175.510 -0.023 0.000 1.029 184 N CA -0.013 53.094 53.050 0.095 0.000 0.948 184 N CB 0.402 38.903 38.487 0.024 0.000 1.102 184 N HN 0.231 nan 8.380 nan 0.000 0.496 185 Y N 1.955 122.103 120.300 -0.253 0.000 2.393 185 Y HA 0.388 4.938 4.550 0.001 0.000 0.341 185 Y C 0.349 175.711 175.900 -0.896 0.000 0.988 185 Y CA -0.703 57.078 58.100 -0.531 0.000 1.078 185 Y CB 1.320 39.451 38.460 -0.547 0.000 1.203 185 Y HN 0.416 nan 8.280 nan 0.000 0.453 186 c N 3.152 121.083 118.600 -1.116 0.000 2.401 186 c HA 0.744 5.315 4.570 0.001 0.000 0.356 186 c C -0.598 172.509 174.090 -1.638 0.000 1.192 186 c CA -0.926 54.683 56.329 -1.199 0.000 2.028 186 c CB 0.499 42.494 42.510 -0.858 0.000 2.344 186 c HN 0.642 nan 8.230 nan 0.000 0.525 187 F N 0.301 119.840 119.950 -0.685 0.000 2.640 187 F HA 0.688 5.216 4.527 0.002 0.000 0.324 187 F C 0.278 175.930 175.800 -0.247 0.000 1.077 187 F CA -0.646 57.048 58.000 -0.510 0.000 0.965 187 F CB 1.531 40.252 39.000 -0.465 0.000 1.351 187 F HN 0.451 nan 8.300 nan 0.000 0.487 188 S N 1.120 116.918 115.700 0.164 0.000 2.428 188 S HA 0.409 4.880 4.470 0.001 0.000 0.269 188 S C -2.025 172.727 174.600 0.252 0.000 1.026 188 S CA -0.449 57.890 58.200 0.232 0.000 1.019 188 S CB 0.812 64.239 63.200 0.378 0.000 1.191 188 S HN 0.585 nan 8.310 nan 0.000 0.429 189 V N 5.818 125.831 119.914 0.166 0.000 2.472 189 V HA 0.796 4.917 4.120 0.001 0.000 0.290 189 V C -0.457 175.787 176.094 0.251 0.000 1.037 189 V CA -0.108 62.310 62.300 0.197 0.000 0.908 189 V CB 1.621 33.515 31.823 0.119 0.000 0.985 189 V HN 0.898 nan 8.190 nan 0.000 0.454 190 Q N 5.863 125.849 119.800 0.309 0.000 2.285 190 Q HA 0.815 5.156 4.340 0.001 0.000 0.269 190 Q C -0.852 175.258 176.000 0.184 0.000 1.030 190 Q CA -0.636 55.307 55.803 0.233 0.000 0.788 190 Q CB 1.925 30.787 28.738 0.206 0.000 1.266 190 Q HN 0.904 nan 8.270 nan 0.000 0.438 191 A N 2.602 125.469 122.820 0.077 0.000 2.371 191 A HA 0.651 4.972 4.320 0.001 0.000 0.257 191 A C -0.437 177.049 177.584 -0.164 0.000 1.089 191 A CA -0.365 51.577 52.037 -0.158 0.000 0.794 191 A CB 0.743 19.602 19.000 -0.236 0.000 1.029 191 A HN 0.655 nan 8.150 nan 0.000 0.488 192 V N 2.769 122.533 119.914 -0.249 0.000 2.733 192 V HA 0.318 4.439 4.120 0.001 0.000 0.306 192 V C -0.922 175.038 176.094 -0.223 0.000 1.084 192 V CA -0.546 61.650 62.300 -0.173 0.000 0.905 192 V CB 1.824 33.601 31.823 -0.078 0.000 1.010 192 V HN 0.675 nan 8.190 nan 0.000 0.424 193 I N 5.091 125.544 120.570 -0.196 0.000 2.361 193 I HA 0.315 4.485 4.170 0.001 0.000 0.282 193 I C -1.671 174.417 176.117 -0.050 0.000 1.075 193 I CA -2.396 58.802 61.300 -0.170 0.000 1.205 193 I CB 0.843 38.714 38.000 -0.215 0.000 1.406 193 I HN 0.362 nan 8.210 nan 0.000 0.481 194 P HA -0.228 nan 4.420 nan 0.000 0.214 194 P C 1.971 179.297 177.300 0.042 0.000 1.169 194 P CA 1.688 64.796 63.100 0.012 0.000 0.908 194 P CB 0.357 32.069 31.700 0.020 0.000 0.791 195 S N -0.913 114.838 115.700 0.085 0.000 2.407 195 S HA -0.185 4.285 4.470 0.001 0.000 0.235 195 S C 0.986 175.647 174.600 0.103 0.000 1.036 195 S CA 0.929 59.198 58.200 0.115 0.000 1.013 195 S CB -0.717 62.608 63.200 0.208 0.000 0.820 195 S HN 0.010 nan 8.310 nan 0.000 0.476 196 R N 0.512 121.067 120.500 0.092 0.000 2.694 196 R HA 0.149 4.490 4.340 0.001 0.000 0.268 196 R C 1.113 177.437 176.300 0.039 0.000 1.061 196 R CA 0.740 56.881 56.100 0.069 0.000 1.133 196 R CB 0.264 30.588 30.300 0.040 0.000 1.020 196 R HN 0.316 nan 8.270 nan 0.000 0.475 197 T N -0.971 113.603 114.554 0.034 0.000 3.022 197 T HA 0.063 4.414 4.350 0.001 0.000 0.250 197 T C 1.418 176.129 174.700 0.018 0.000 1.060 197 T CA 0.170 62.284 62.100 0.023 0.000 1.013 197 T CB 0.259 69.139 68.868 0.021 0.000 0.982 197 T HN 0.508 nan 8.240 nan 0.000 0.508 198 V N -0.986 118.939 119.914 0.018 0.000 4.197 198 V HA 0.381 4.502 4.120 0.001 0.000 0.176 198 V C 0.427 176.524 176.094 0.005 0.000 1.208 198 V CA -0.451 61.857 62.300 0.014 0.000 1.306 198 V CB -0.502 31.334 31.823 0.021 0.000 1.585 198 V HN 0.077 nan 8.190 nan 0.000 0.552 199 N N 1.164 119.866 118.700 0.002 0.000 3.103 199 N HA 0.198 4.939 4.740 0.001 0.000 0.305 199 N C 1.239 176.725 175.510 -0.040 0.000 1.232 199 N CA -0.134 52.908 53.050 -0.013 0.000 1.190 199 N CB 0.022 38.504 38.487 -0.009 0.000 1.461 199 N HN 0.323 nan 8.380 nan 0.000 0.538 200 R N 0.368 120.847 120.500 -0.034 0.000 2.090 200 R HA 0.010 4.351 4.340 0.001 0.000 0.228 200 R C 0.371 176.626 176.300 -0.076 0.000 1.110 200 R CA 0.926 56.995 56.100 -0.050 0.000 0.973 200 R CB 0.093 30.378 30.300 -0.025 0.000 0.869 200 R HN 0.190 nan 8.270 nan 0.000 0.440 201 K N 0.346 120.713 120.400 -0.056 0.000 2.416 201 K HA 0.228 4.549 4.320 0.001 0.000 0.244 201 K C -0.090 176.472 176.600 -0.064 0.000 1.044 201 K CA -0.487 55.767 56.287 -0.055 0.000 0.972 201 K CB 1.541 34.029 32.500 -0.020 0.000 1.286 201 K HN -0.013 nan 8.250 nan 0.000 0.500 202 S N -1.337 114.338 115.700 -0.042 0.000 2.715 202 S HA 0.488 4.959 4.470 0.001 0.000 0.307 202 S C -0.613 173.987 174.600 -0.001 0.000 1.119 202 S CA -0.897 57.285 58.200 -0.031 0.000 0.937 202 S CB 1.314 64.498 63.200 -0.028 0.000 1.150 202 S HN 0.470 nan 8.310 nan 0.000 0.521 203 T N 1.978 116.535 114.554 0.005 0.000 2.913 203 T HA 0.315 4.665 4.350 0.001 0.000 0.297 203 T C -0.696 174.024 174.700 0.033 0.000 1.029 203 T CA -0.434 61.672 62.100 0.011 0.000 1.104 203 T CB -0.087 68.786 68.868 0.009 0.000 0.964 203 T HN 0.609 nan 8.240 nan 0.000 0.532 204 D N 2.225 122.643 120.400 0.029 0.000 2.455 204 D HA 0.214 4.855 4.640 0.001 0.000 0.241 204 D C 0.682 177.024 176.300 0.071 0.000 1.138 204 D CA 0.069 54.104 54.000 0.058 0.000 0.877 204 D CB 0.441 41.257 40.800 0.026 0.000 1.187 204 D HN 0.608 nan 8.370 nan 0.000 0.451 205 S N 1.686 117.444 115.700 0.096 0.000 2.585 205 S HA 0.331 4.802 4.470 0.001 0.000 0.273 205 S C -2.498 172.151 174.600 0.081 0.000 1.339 205 S CA -1.366 56.882 58.200 0.081 0.000 1.028 205 S CB 0.674 63.922 63.200 0.080 0.000 0.906 205 S HN 0.111 nan 8.310 nan 0.000 0.528 206 P HA 0.089 nan 4.420 nan 0.000 0.258 206 P C -0.537 176.813 177.300 0.083 0.000 1.187 206 P CA -0.090 63.052 63.100 0.069 0.000 0.767 206 P CB 0.147 31.880 31.700 0.056 0.000 0.770 207 V N 5.090 125.069 119.914 0.108 0.000 2.644 207 V HA -0.085 4.035 4.120 0.001 0.000 0.305 207 V C 0.902 177.045 176.094 0.081 0.000 1.053 207 V CA 0.957 63.331 62.300 0.123 0.000 1.186 207 V CB -0.316 31.624 31.823 0.196 0.000 0.895 207 V HN 0.541 nan 8.190 nan 0.000 0.490 208 E N 3.351 123.582 120.200 0.051 0.000 2.248 208 E HA 0.506 4.857 4.350 0.001 0.000 0.267 208 E C -1.306 175.290 176.600 -0.006 0.000 0.877 208 E CA -0.578 55.866 56.400 0.072 0.000 0.759 208 E CB 2.031 31.797 29.700 0.110 0.000 1.182 208 E HN 0.696 nan 8.360 nan 0.000 0.418 209 c N 2.548 121.164 118.600 0.026 0.000 2.719 209 c HA 0.544 5.115 4.570 0.001 0.000 0.327 209 c C 1.118 175.294 174.090 0.143 0.000 1.238 209 c CA -0.647 55.644 56.329 -0.063 0.000 1.727 209 c CB 0.965 43.436 42.510 -0.065 0.000 2.256 209 c HN 0.786 nan 8.230 nan 0.000 0.489 210 M N 1.035 120.709 119.600 0.123 0.000 2.295 210 M HA 0.442 4.923 4.480 0.001 0.000 0.210 210 M C 0.817 177.194 176.300 0.128 0.000 1.480 210 M CA 0.292 55.739 55.300 0.246 0.000 1.861 210 M CB -0.486 32.269 32.600 0.258 0.000 1.099 210 M HN 0.902 nan 8.290 nan 0.000 0.897 211 G N 0.000 108.862 108.800 0.104 0.000 5.446 211 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 211 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 211 G CA 0.000 45.142 45.100 0.070 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925