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 2z7w_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 T N -1.738 112.840 114.554 0.039 0.000 3.014 2 T HA 0.363 4.710 4.350 -0.005 0.000 0.250 2 T C 0.548 175.292 174.700 0.073 0.000 1.060 2 T CA 0.627 62.758 62.100 0.051 0.000 1.040 2 T CB -0.040 68.855 68.868 0.044 0.000 0.971 2 T HN 0.548 nan 8.240 nan 0.000 0.497 3 K N 0.478 120.925 120.400 0.078 0.000 2.469 3 K HA 0.812 5.129 4.320 -0.005 0.000 0.254 3 K C -1.374 175.301 176.600 0.126 0.000 0.939 3 K CA -0.905 55.453 56.287 0.117 0.000 0.812 3 K CB 2.608 35.171 32.500 0.105 0.000 1.301 3 K HN 0.225 nan 8.250 nan 0.000 0.433 4 A N 1.072 124.015 122.820 0.206 0.000 2.566 4 A HA 0.835 5.152 4.320 -0.005 0.000 0.292 4 A C -1.722 176.064 177.584 0.335 0.000 1.112 4 A CA -0.748 51.406 52.037 0.195 0.000 0.707 4 A CB 2.030 21.064 19.000 0.057 0.000 1.302 4 A HN 0.407 nan 8.150 nan 0.000 0.409 5 V N -0.541 119.514 119.914 0.234 0.000 3.049 5 V HA 0.710 4.827 4.120 -0.005 0.000 0.309 5 V C -1.447 174.734 176.094 0.145 0.000 1.148 5 V CA -0.322 62.073 62.300 0.158 0.000 0.990 5 V CB 1.818 33.662 31.823 0.036 0.000 1.039 5 V HN 1.694 nan 8.190 nan 0.000 0.430 6 C N 5.435 124.798 119.300 0.104 0.000 2.551 6 C HA 0.760 5.217 4.460 -0.005 0.000 0.332 6 C C -0.878 174.122 174.990 0.017 0.000 1.139 6 C CA -0.336 58.744 59.018 0.104 0.000 1.328 6 C CB 0.794 28.683 27.740 0.248 0.000 1.903 6 C HN 0.806 nan 8.230 nan 0.000 0.459 7 V N 7.663 127.581 119.914 0.007 0.000 2.350 7 V HA 0.360 4.477 4.120 -0.005 0.000 0.276 7 V C 0.096 176.193 176.094 0.005 0.000 1.028 7 V CA -0.219 62.076 62.300 -0.008 0.000 0.860 7 V CB 1.241 33.058 31.823 -0.010 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 8 L N 6.463 127.690 121.223 0.007 0.000 2.290 8 L HA 0.533 4.870 4.340 -0.005 0.000 0.284 8 L C 0.237 177.102 176.870 -0.009 0.000 1.078 8 L CA -0.107 54.737 54.840 0.007 0.000 0.815 8 L CB 0.479 42.552 42.059 0.023 0.000 1.162 8 L HN 0.482 nan 8.230 nan 0.000 0.435 9 K N 2.377 122.768 120.400 -0.014 0.000 2.426 9 K HA 0.812 5.129 4.320 -0.005 0.000 0.251 9 K C -0.301 176.285 176.600 -0.024 0.000 0.941 9 K CA -0.620 55.656 56.287 -0.018 0.000 0.808 9 K CB 2.775 35.266 32.500 -0.014 0.000 1.265 9 K HN 0.740 nan 8.250 nan 0.000 0.432 10 G N 0.148 108.934 108.800 -0.024 0.000 2.721 10 G HA2 0.206 4.163 3.960 -0.005 0.000 0.296 10 G HA3 0.206 4.163 3.960 -0.005 0.000 0.296 10 G C -0.467 174.422 174.900 -0.018 0.000 1.383 10 G CA -0.452 44.633 45.100 -0.025 0.000 0.788 10 G HN 0.382 nan 8.290 nan 0.000 0.500 11 D N -0.398 119.993 120.400 -0.015 0.000 2.312 11 D HA 0.101 4.738 4.640 -0.005 0.000 0.211 11 D C 1.565 177.860 176.300 -0.009 0.000 0.964 11 D CA 1.194 55.188 54.000 -0.010 0.000 0.877 11 D CB 0.317 41.113 40.800 -0.006 0.000 0.924 11 D HN 0.442 nan 8.370 nan 0.000 0.515 12 G N 0.846 109.639 108.800 -0.012 0.000 2.736 12 G HA2 0.301 4.259 3.960 -0.005 0.000 0.229 12 G HA3 0.301 4.259 3.960 -0.005 0.000 0.229 12 G C -1.556 173.334 174.900 -0.016 0.000 1.380 12 G CA -0.497 44.596 45.100 -0.012 0.000 1.040 12 G HN -0.072 nan 8.290 nan 0.000 0.568 13 P HA 0.106 nan 4.420 nan 0.000 0.240 13 P C 0.237 177.517 177.300 -0.032 0.000 1.190 13 P CA 0.077 63.164 63.100 -0.022 0.000 0.781 13 P CB 0.255 31.944 31.700 -0.018 0.000 0.931 14 V N 3.089 122.978 119.914 -0.041 0.000 2.521 14 V HA 0.080 4.197 4.120 -0.005 0.000 0.286 14 V C 0.666 176.732 176.094 -0.047 0.000 1.034 14 V CA 0.409 62.673 62.300 -0.059 0.000 1.045 14 V CB 0.021 31.796 31.823 -0.079 0.000 0.974 14 V HN 0.328 nan 8.190 nan 0.000 0.480 15 Q N 3.927 123.699 119.800 -0.047 0.000 2.565 15 Q HA 0.888 5.226 4.340 -0.005 0.000 0.294 15 Q C -0.449 175.528 176.000 -0.037 0.000 1.005 15 Q CA -0.893 54.890 55.803 -0.034 0.000 0.771 15 Q CB 2.834 31.557 28.738 -0.026 0.000 1.486 15 Q HN 0.864 nan 8.270 nan 0.000 0.422 16 G N -0.064 108.719 108.800 -0.028 0.000 2.340 16 G HA2 0.425 4.382 3.960 -0.005 0.000 0.298 16 G HA3 0.425 4.382 3.960 -0.005 0.000 0.298 16 G C -1.607 173.275 174.900 -0.030 0.000 1.498 16 G CA -0.560 44.521 45.100 -0.031 0.000 0.847 16 G HN 0.490 nan 8.290 nan 0.000 0.594 17 T N 1.449 115.975 114.554 -0.046 0.000 2.812 17 T HA 0.605 4.952 4.350 -0.005 0.000 0.282 17 T C -0.191 174.410 174.700 -0.166 0.000 0.990 17 T CA -0.444 61.593 62.100 -0.104 0.000 0.960 17 T CB 1.030 69.840 68.868 -0.096 0.000 0.948 17 T HN 0.434 nan 8.240 nan 0.000 0.438 18 I N 3.471 123.912 120.570 -0.214 0.000 2.441 18 I HA 0.427 4.594 4.170 -0.005 0.000 0.295 18 I C -0.082 175.733 176.117 -0.503 0.000 0.994 18 I CA -0.796 60.346 61.300 -0.263 0.000 1.144 18 I CB 1.435 39.372 38.000 -0.105 0.000 1.314 18 I HN 0.687 nan 8.210 nan 0.000 0.445 19 H N 5.305 124.178 119.070 -0.329 0.000 2.529 19 H HA 0.663 5.216 4.556 -0.005 0.000 0.348 19 H C -1.196 173.840 175.328 -0.487 0.000 1.152 19 H CA -0.270 55.639 56.048 -0.232 0.000 1.202 19 H CB 1.820 31.529 29.762 -0.088 0.000 1.562 19 H HN 0.299 nan 8.280 nan 0.000 0.515 20 F N 0.384 120.427 119.950 0.155 0.000 2.540 20 F HA 0.372 4.897 4.527 -0.004 0.000 0.317 20 F C -0.113 175.741 175.800 0.089 0.000 1.104 20 F CA -0.702 57.360 58.000 0.103 0.000 0.913 20 F CB 2.099 41.139 39.000 0.067 0.000 1.170 20 F HN 0.453 nan 8.300 nan 0.000 0.450 21 E N 1.606 121.943 120.200 0.228 0.000 2.278 21 E HA 0.684 5.031 4.350 -0.005 0.000 0.272 21 E C -1.484 175.188 176.600 0.120 0.000 0.890 21 E CA -0.951 55.537 56.400 0.147 0.000 0.770 21 E CB 1.857 31.612 29.700 0.092 0.000 1.212 21 E HN 0.757 nan 8.360 nan 0.000 0.415 22 A N 4.760 127.639 122.820 0.098 0.000 2.350 22 A HA 0.327 4.644 4.320 -0.005 0.000 0.293 22 A C -0.531 177.087 177.584 0.057 0.000 1.231 22 A CA -0.055 52.027 52.037 0.076 0.000 0.883 22 A CB 0.090 19.129 19.000 0.064 0.000 1.133 22 A HN 0.480 nan 8.150 nan 0.000 0.533 23 K N 2.631 123.062 120.400 0.051 0.000 2.502 23 K HA 0.562 4.880 4.320 -0.005 0.000 0.254 23 K C 0.797 177.416 176.600 0.030 0.000 0.947 23 K CA 0.123 56.432 56.287 0.037 0.000 0.834 23 K CB 1.791 34.311 32.500 0.034 0.000 1.112 23 K HN 1.263 nan 8.250 nan 0.000 0.427 24 G N 3.011 111.826 108.800 0.025 0.000 2.561 24 G HA2 -0.307 3.651 3.960 -0.005 0.000 0.289 24 G HA3 -0.307 3.651 3.960 -0.005 0.000 0.289 24 G C 0.043 174.956 174.900 0.022 0.000 1.169 24 G CA 0.316 45.428 45.100 0.020 0.000 0.980 24 G HN 0.675 nan 8.290 nan 0.000 0.550 25 D N 0.973 121.384 120.400 0.018 0.000 2.395 25 D HA 0.346 4.983 4.640 -0.005 0.000 0.213 25 D C 0.960 177.271 176.300 0.018 0.000 1.110 25 D CA 1.166 55.176 54.000 0.016 0.000 0.835 25 D CB 0.859 41.663 40.800 0.008 0.000 0.965 25 D HN 0.423 nan 8.370 nan 0.000 0.505 26 T N -0.597 113.973 114.554 0.026 0.000 2.773 26 T HA 0.521 4.868 4.350 -0.005 0.000 0.278 26 T C -1.133 173.600 174.700 0.055 0.000 1.011 26 T CA -0.555 61.565 62.100 0.033 0.000 1.014 26 T CB 1.875 70.759 68.868 0.027 0.000 1.293 26 T HN -0.330 nan 8.240 nan 0.000 0.554 27 V N 2.166 122.124 119.914 0.073 0.000 2.487 27 V HA 0.537 4.654 4.120 -0.005 0.000 0.298 27 V C -0.441 175.723 176.094 0.117 0.000 1.028 27 V CA -0.714 61.654 62.300 0.113 0.000 0.860 27 V CB 1.666 33.580 31.823 0.152 0.000 0.991 27 V HN 0.694 nan 8.190 nan 0.000 0.427 28 V N 5.856 125.835 119.914 0.108 0.000 2.407 28 V HA 0.438 4.555 4.120 -0.005 0.000 0.278 28 V C -0.093 176.043 176.094 0.069 0.000 1.037 28 V CA -0.455 61.891 62.300 0.077 0.000 0.900 28 V CB 1.776 33.628 31.823 0.048 0.000 0.983 28 V HN 0.616 nan 8.190 nan 0.000 0.459 29 V N 5.076 125.011 119.914 0.036 0.000 2.417 29 V HA 0.722 4.839 4.120 -0.005 0.000 0.291 29 V C 0.303 176.352 176.094 -0.074 0.000 1.024 29 V CA -0.232 62.017 62.300 -0.085 0.000 0.861 29 V CB 1.671 33.483 31.823 -0.018 0.000 0.985 29 V HN 1.063 nan 8.190 nan 0.000 0.436 30 T N 0.969 115.456 114.554 -0.112 0.000 2.838 30 T HA 0.997 5.344 4.350 -0.005 0.000 0.292 30 T C -0.017 174.671 174.700 -0.021 0.000 1.113 30 T CA -0.195 61.877 62.100 -0.048 0.000 1.008 30 T CB 2.110 70.965 68.868 -0.021 0.000 1.259 30 T HN 1.746 nan 8.240 nan 0.000 0.520 31 G N 0.196 109.000 108.800 0.006 0.000 2.316 31 G HA2 0.451 4.409 3.960 -0.005 0.000 0.349 31 G HA3 0.451 4.409 3.960 -0.005 0.000 0.349 31 G C -0.715 174.162 174.900 -0.039 0.000 1.274 31 G CA -0.024 45.097 45.100 0.035 0.000 1.018 31 G HN 2.121 nan 8.290 nan 0.000 0.486 32 S N -1.409 114.264 115.700 -0.046 0.000 2.556 32 S HA 0.822 5.289 4.470 -0.005 0.000 0.271 32 S C -1.001 173.549 174.600 -0.084 0.000 1.135 32 S CA -0.771 57.384 58.200 -0.075 0.000 0.858 32 S CB 2.040 65.212 63.200 -0.047 0.000 1.114 32 S HN 1.194 nan 8.310 nan 0.000 0.468 33 I N 2.074 122.577 120.570 -0.110 0.000 2.545 33 I HA 0.579 4.746 4.170 -0.005 0.000 0.292 33 I C -0.012 176.048 176.117 -0.095 0.000 1.040 33 I CA -0.542 60.694 61.300 -0.106 0.000 1.068 33 I CB 2.586 40.495 38.000 -0.152 0.000 1.251 33 I HN 0.972 nan 8.210 nan 0.000 0.424 34 T N 0.333 114.841 114.554 -0.077 0.000 2.926 34 T HA 0.692 5.039 4.350 -0.005 0.000 0.289 34 T C 0.708 175.364 174.700 -0.072 0.000 1.054 34 T CA -0.102 61.958 62.100 -0.066 0.000 1.015 34 T CB 1.813 70.654 68.868 -0.045 0.000 1.167 34 T HN 1.095 nan 8.240 nan 0.000 0.526 35 G N 0.273 109.037 108.800 -0.060 0.000 2.143 35 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.249 35 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.249 35 G C -0.077 174.777 174.900 -0.077 0.000 0.981 35 G CA 0.216 45.282 45.100 -0.055 0.000 0.665 35 G HN 0.865 nan 8.290 nan 0.000 0.528 36 L N 1.283 122.438 121.223 -0.113 0.000 2.421 36 L HA 0.573 4.910 4.340 -0.005 0.000 0.263 36 L C 1.506 178.356 176.870 -0.033 0.000 1.122 36 L CA -0.209 54.521 54.840 -0.183 0.000 0.804 36 L CB 0.941 42.786 42.059 -0.358 0.000 1.150 36 L HN 0.341 nan 8.230 nan 0.000 0.457 37 T N -1.869 112.731 114.554 0.076 0.000 2.910 37 T HA 0.145 4.492 4.350 -0.005 0.000 0.293 37 T C -0.060 174.768 174.700 0.213 0.000 1.015 37 T CA -0.830 61.360 62.100 0.149 0.000 1.094 37 T CB 1.121 70.095 68.868 0.176 0.000 0.968 37 T HN 0.624 nan 8.240 nan 0.000 0.521 38 E N 1.048 121.313 120.200 0.109 0.000 2.465 38 E HA 0.396 4.743 4.350 -0.005 0.000 0.260 38 E C 0.734 177.377 176.600 0.071 0.000 0.980 38 E CA 0.721 57.171 56.400 0.082 0.000 0.927 38 E CB -0.535 29.189 29.700 0.040 0.000 0.934 38 E HN 1.146 nan 8.360 nan 0.000 0.459 39 G N 3.765 112.601 108.800 0.060 0.000 2.362 39 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.517 39 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.517 39 G C -1.332 173.548 174.900 -0.033 0.000 1.256 39 G CA -0.471 44.624 45.100 -0.008 0.000 1.027 39 G HN 0.609 nan 8.290 nan 0.000 0.491 40 D N 0.556 120.884 120.400 -0.120 0.000 2.304 40 D HA 0.650 5.288 4.640 -0.005 0.000 0.247 40 D C -0.005 176.087 176.300 -0.347 0.000 1.089 40 D CA 0.553 54.487 54.000 -0.111 0.000 0.910 40 D CB 0.858 41.628 40.800 -0.050 0.000 1.199 40 D HN 0.501 nan 8.370 nan 0.000 0.426 41 H N -0.968 118.123 119.070 0.036 0.000 2.877 41 H HA 0.488 5.041 4.556 -0.005 0.000 0.347 41 H C 0.408 175.792 175.328 0.093 0.000 1.042 41 H CA -0.827 55.263 56.048 0.069 0.000 1.276 41 H CB 1.619 31.410 29.762 0.048 0.000 1.681 41 H HN 0.409 nan 8.280 nan 0.000 0.521 42 G N 1.501 110.434 108.800 0.221 0.000 2.414 42 G HA2 0.206 4.163 3.960 -0.005 0.000 0.236 42 G HA3 0.206 4.163 3.960 -0.005 0.000 0.236 42 G C -0.972 173.967 174.900 0.065 0.000 1.293 42 G CA 0.195 45.351 45.100 0.093 0.000 0.869 42 G HN 0.424 nan 8.290 nan 0.000 0.556 43 F N 2.659 122.341 119.950 -0.446 0.000 2.659 43 F HA 0.491 5.016 4.527 -0.004 0.000 0.342 43 F C -0.357 175.263 175.800 -0.300 0.000 1.168 43 F CA -1.040 56.813 58.000 -0.245 0.000 1.003 43 F CB 0.954 39.921 39.000 -0.055 0.000 1.267 43 F HN 0.640 nan 8.300 nan 0.000 0.463 44 H N 2.523 121.571 119.070 -0.037 0.000 2.946 44 H HA 0.730 5.283 4.556 -0.005 0.000 0.365 44 H C -1.290 173.981 175.328 -0.094 0.000 1.197 44 H CA -1.503 54.450 56.048 -0.158 0.000 1.131 44 H CB 2.126 31.660 29.762 -0.380 0.000 1.849 44 H HN 0.191 nan 8.280 nan 0.000 0.555 45 V N 2.295 122.240 119.914 0.051 0.000 2.370 45 V HA 0.142 4.259 4.120 -0.005 0.000 0.279 45 V C -0.005 176.165 176.094 0.127 0.000 1.029 45 V CA -0.529 61.814 62.300 0.072 0.000 0.870 45 V CB 0.450 32.297 31.823 0.040 0.000 0.984 45 V HN 0.702 nan 8.190 nan 0.000 0.451 46 H N 2.883 121.978 119.070 0.043 0.000 2.483 46 H HA 0.213 4.766 4.556 -0.005 0.000 0.338 46 H C 0.724 176.010 175.328 -0.069 0.000 1.152 46 H CA -0.414 55.680 56.048 0.078 0.000 1.264 46 H CB 2.152 31.986 29.762 0.120 0.000 1.510 46 H HN 0.680 nan 8.280 nan 0.000 0.530 47 Q N 1.801 121.550 119.800 -0.084 0.000 2.096 47 Q HA -0.146 4.191 4.340 -0.005 0.000 0.208 47 Q C -0.416 175.235 176.000 -0.581 0.000 0.993 47 Q CA 1.649 57.193 55.803 -0.432 0.000 0.862 47 Q CB 0.180 28.446 28.738 -0.787 0.000 0.915 47 Q HN 0.330 nan 8.270 nan 0.000 0.416 48 F N -1.325 118.643 119.950 0.029 0.000 2.422 48 F HA 0.434 4.958 4.527 -0.005 0.000 0.333 48 F C 0.889 176.676 175.800 -0.022 0.000 1.095 48 F CA -0.831 57.162 58.000 -0.011 0.000 1.038 48 F CB 1.460 40.464 39.000 0.007 0.000 1.156 48 F HN -0.085 nan 8.300 nan 0.000 0.483 49 G N 1.056 109.946 108.800 0.150 0.000 3.741 49 G HA2 0.094 4.051 3.960 -0.005 0.000 0.263 49 G HA3 0.094 4.051 3.960 -0.005 0.000 0.263 49 G C -0.817 174.119 174.900 0.060 0.000 1.175 49 G CA -0.158 44.976 45.100 0.056 0.000 1.642 49 G HN 0.500 nan 8.290 nan 0.000 0.644 50 D N 0.406 120.862 120.400 0.092 0.000 2.414 50 D HA 0.141 4.778 4.640 -0.005 0.000 0.232 50 D C 0.104 176.421 176.300 0.029 0.000 1.070 50 D CA -0.615 53.412 54.000 0.044 0.000 0.839 50 D CB 1.215 42.032 40.800 0.028 0.000 1.079 50 D HN 0.108 nan 8.370 nan 0.000 0.521 51 N N 1.777 120.482 118.700 0.008 0.000 2.273 51 N HA -0.034 4.703 4.740 -0.005 0.000 0.231 51 N C 1.315 176.821 175.510 -0.005 0.000 1.134 51 N CA 0.190 53.240 53.050 -0.000 0.000 0.856 51 N CB 0.352 38.836 38.487 -0.005 0.000 1.068 51 N HN 0.360 nan 8.380 nan 0.000 0.510 52 T N -2.499 112.051 114.554 -0.008 0.000 2.929 52 T HA -0.115 4.232 4.350 -0.005 0.000 0.271 52 T C 0.922 175.616 174.700 -0.010 0.000 1.085 52 T CA 1.167 63.260 62.100 -0.012 0.000 1.125 52 T CB -0.088 68.768 68.868 -0.020 0.000 0.874 52 T HN 0.226 nan 8.240 nan 0.000 0.494 53 Q N 0.918 120.715 119.800 -0.006 0.000 2.318 53 Q HA 0.475 4.812 4.340 -0.005 0.000 0.371 53 Q C 0.827 176.826 176.000 -0.003 0.000 0.896 53 Q CA -0.217 55.584 55.803 -0.003 0.000 1.134 53 Q CB 0.872 29.610 28.738 -0.000 0.000 1.329 53 Q HN 0.678 nan 8.270 nan 0.000 0.413 54 G N 0.153 108.949 108.800 -0.007 0.000 2.569 54 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.259 54 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.259 54 G C 0.688 175.578 174.900 -0.018 0.000 1.263 54 G CA -0.153 44.940 45.100 -0.012 0.000 0.928 54 G HN 0.455 nan 8.290 nan 0.000 0.572 55 c N 0.589 119.169 118.600 -0.033 0.000 2.472 55 c HA 0.146 4.713 4.570 -0.005 0.000 0.278 55 c C 3.066 177.131 174.090 -0.042 0.000 1.447 55 c CA 1.611 57.903 56.329 -0.060 0.000 1.773 55 c CB -1.715 40.732 42.510 -0.104 0.000 1.793 55 c HN 0.835 nan 8.230 nan 0.000 0.544 56 T N 1.882 116.432 114.554 -0.007 0.000 2.684 56 T HA -0.166 4.181 4.350 -0.005 0.000 0.267 56 T C 1.901 176.632 174.700 0.051 0.000 1.036 56 T CA 2.150 64.264 62.100 0.024 0.000 1.148 56 T CB -0.427 68.456 68.868 0.024 0.000 0.863 56 T HN 0.762 nan 8.240 nan 0.000 0.436 57 S N 1.643 117.367 115.700 0.041 0.000 2.595 57 S HA 0.190 4.657 4.470 -0.005 0.000 0.235 57 S C 2.086 176.764 174.600 0.128 0.000 0.974 57 S CA 0.501 58.736 58.200 0.058 0.000 0.942 57 S CB -0.456 62.756 63.200 0.019 0.000 0.766 57 S HN 0.520 nan 8.310 nan 0.000 0.536 58 A N 1.414 124.310 122.820 0.128 0.000 2.119 58 A HA 0.494 4.811 4.320 -0.005 0.000 0.217 58 A C 1.581 179.368 177.584 0.339 0.000 1.153 58 A CA 0.650 52.803 52.037 0.193 0.000 0.692 58 A CB -1.217 17.814 19.000 0.052 0.000 0.799 58 A HN 1.384 nan 8.150 nan 0.000 0.458 59 G N -0.732 108.267 108.800 0.332 0.000 2.642 59 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.231 59 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.231 59 G C -2.451 172.633 174.900 0.307 0.000 1.338 59 G CA -0.232 45.078 45.100 0.349 0.000 0.883 59 G HN 0.498 nan 8.290 nan 0.000 0.570 60 P HA 0.243 nan 4.420 nan 0.000 0.277 60 P C -0.077 177.134 177.300 -0.149 0.000 1.276 60 P CA -0.280 62.789 63.100 -0.053 0.000 0.788 60 P CB 0.293 31.919 31.700 -0.124 0.000 1.114 61 H N -1.048 117.771 119.070 -0.418 0.000 2.815 61 H HA 0.040 4.593 4.556 -0.005 0.000 0.350 61 H C 0.145 175.313 175.328 -0.266 0.000 1.080 61 H CA -0.682 55.095 56.048 -0.451 0.000 1.433 61 H CB -0.020 29.529 29.762 -0.354 0.000 1.432 61 H HN 0.292 nan 8.280 nan 0.000 0.592 62 F N 3.283 123.135 119.950 -0.163 0.000 2.590 62 F HA -0.034 4.491 4.527 -0.002 0.000 0.389 62 F C 0.168 175.891 175.800 -0.129 0.000 1.049 62 F CA -0.387 57.514 58.000 -0.165 0.000 1.199 62 F CB -0.173 38.761 39.000 -0.110 0.000 1.058 62 F HN 0.499 nan 8.300 nan 0.000 0.556 63 N N 7.925 126.392 118.700 -0.389 0.000 2.697 63 N HA 0.309 5.046 4.740 -0.005 0.000 0.253 63 N C -2.143 173.156 175.510 -0.351 0.000 1.604 63 N CA -1.394 51.430 53.050 -0.378 0.000 0.772 63 N CB 0.623 38.891 38.487 -0.365 0.000 1.267 63 N HN 0.275 nan 8.380 nan 0.000 0.510 64 P HA -0.043 nan 4.420 nan 0.000 0.226 64 P C 0.729 177.927 177.300 -0.171 0.000 1.153 64 P CA 0.691 63.592 63.100 -0.332 0.000 0.777 64 P CB 0.602 32.024 31.700 -0.462 0.000 0.794 65 L N -0.707 120.444 121.223 -0.120 0.000 2.628 65 L HA 0.155 4.492 4.340 -0.005 0.000 0.229 65 L C 0.445 177.300 176.870 -0.024 0.000 1.137 65 L CA -0.056 54.762 54.840 -0.037 0.000 0.909 65 L CB -0.548 41.518 42.059 0.011 0.000 1.137 65 L HN -0.174 nan 8.230 nan 0.000 0.470 66 S N 0.408 116.086 115.700 -0.038 0.000 3.631 66 S HA -0.184 4.283 4.470 -0.005 0.000 0.366 66 S C 0.267 174.885 174.600 0.030 0.000 0.993 66 S CA 0.932 59.126 58.200 -0.010 0.000 1.167 66 S CB -1.329 61.863 63.200 -0.013 0.000 0.909 66 S HN 0.470 nan 8.310 nan 0.000 0.478 67 K N 0.359 120.806 120.400 0.080 0.000 2.288 67 K HA 0.517 4.834 4.320 -0.005 0.000 0.234 67 K C 0.328 177.002 176.600 0.125 0.000 1.037 67 K CA -0.996 55.333 56.287 0.071 0.000 0.914 67 K CB 1.039 33.552 32.500 0.021 0.000 1.197 67 K HN 0.077 nan 8.250 nan 0.000 0.471 68 K N 0.646 121.038 120.400 -0.013 0.000 2.090 68 K HA 0.123 4.440 4.320 -0.005 0.000 0.250 68 K C -0.284 176.042 176.600 -0.457 0.000 1.004 68 K CA -0.526 55.718 56.287 -0.072 0.000 0.919 68 K CB 0.543 33.017 32.500 -0.044 0.000 1.045 68 K HN 0.447 nan 8.250 nan 0.000 0.471 69 H N -0.645 118.051 119.070 -0.625 0.000 2.790 69 H HA 0.286 4.839 4.556 -0.005 0.000 0.358 69 H C 0.029 175.151 175.328 -0.343 0.000 1.103 69 H CA 1.202 56.813 56.048 -0.728 0.000 1.426 69 H CB 0.574 30.164 29.762 -0.286 0.000 1.424 69 H HN 0.658 nan 8.280 nan 0.000 0.599 70 G N 1.540 109.799 108.800 -0.903 0.000 2.682 70 G HA2 0.479 4.437 3.960 -0.005 0.000 0.303 70 G HA3 0.479 4.437 3.960 -0.005 0.000 0.303 70 G C -0.522 174.081 174.900 -0.495 0.000 1.341 70 G CA -0.493 44.302 45.100 -0.509 0.000 0.784 70 G HN 0.882 nan 8.290 nan 0.000 0.497 71 G N -0.671 107.992 108.800 -0.228 0.000 2.504 71 G HA2 0.571 4.528 3.960 -0.005 0.000 0.288 71 G HA3 0.571 4.528 3.960 -0.005 0.000 0.288 71 G C -0.830 174.013 174.900 -0.094 0.000 1.182 71 G CA -0.887 44.140 45.100 -0.121 0.000 0.894 71 G HN 0.365 nan 8.290 nan 0.000 0.521 72 P HA -0.090 nan 4.420 nan 0.000 0.221 72 P C 0.933 178.220 177.300 -0.023 0.000 1.145 72 P CA 1.161 64.254 63.100 -0.013 0.000 0.795 72 P CB 0.326 32.047 31.700 0.035 0.000 0.775 73 K N -0.800 119.586 120.400 -0.025 0.000 2.404 73 K HA 0.079 4.397 4.320 -0.005 0.000 0.194 73 K C 0.368 176.945 176.600 -0.038 0.000 1.023 73 K CA -0.001 56.271 56.287 -0.025 0.000 1.094 73 K CB 0.066 32.557 32.500 -0.015 0.000 0.841 73 K HN 0.214 nan 8.250 nan 0.000 0.523 74 D N 0.972 121.338 120.400 -0.057 0.000 2.283 74 D HA -0.025 4.612 4.640 -0.005 0.000 0.248 74 D C 0.983 177.243 176.300 -0.067 0.000 1.072 74 D CA 0.019 53.980 54.000 -0.065 0.000 0.929 74 D CB 1.645 42.392 40.800 -0.088 0.000 1.182 74 D HN -0.062 nan 8.370 nan 0.000 0.433 75 E N 0.798 120.963 120.200 -0.058 0.000 2.046 75 E HA -0.178 4.169 4.350 -0.005 0.000 0.190 75 E C 0.158 176.718 176.600 -0.066 0.000 0.982 75 E CA 1.036 57.403 56.400 -0.055 0.000 0.800 75 E CB 0.083 29.757 29.700 -0.043 0.000 0.756 75 E HN 0.335 nan 8.360 nan 0.000 0.449 76 E N 0.882 121.038 120.200 -0.075 0.000 1.941 76 E HA 0.199 4.546 4.350 -0.005 0.000 0.275 76 E C -0.812 175.699 176.600 -0.148 0.000 1.113 76 E CA -0.233 56.113 56.400 -0.090 0.000 0.878 76 E CB -0.033 29.620 29.700 -0.078 0.000 1.070 76 E HN 0.262 nan 8.360 nan 0.000 0.399 77 R N 1.864 122.269 120.500 -0.158 0.000 2.733 77 R HA 0.458 4.795 4.340 -0.005 0.000 0.272 77 R C -0.878 175.330 176.300 -0.154 0.000 1.029 77 R CA -0.970 54.981 56.100 -0.249 0.000 0.888 77 R CB 0.715 30.896 30.300 -0.199 0.000 1.251 77 R HN 0.353 nan 8.270 nan 0.000 0.464 78 H N -0.441 118.573 119.070 -0.094 0.000 2.505 78 H HA 0.169 4.723 4.556 -0.004 0.000 0.351 78 H C 0.974 176.249 175.328 -0.088 0.000 1.151 78 H CA -0.830 55.174 56.048 -0.074 0.000 1.339 78 H CB 1.911 31.676 29.762 0.004 0.000 1.483 78 H HN 0.259 nan 8.280 nan 0.000 0.558 79 V N 2.295 122.207 119.914 -0.004 0.000 2.469 79 V HA -0.204 3.914 4.120 -0.005 0.000 0.251 79 V C 2.226 178.368 176.094 0.080 0.000 1.064 79 V CA 2.342 64.627 62.300 -0.025 0.000 1.066 79 V CB -0.647 31.066 31.823 -0.183 0.000 0.667 79 V HN 1.069 nan 8.190 nan 0.000 0.461 80 G N -0.736 108.132 108.800 0.114 0.000 2.848 80 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.208 80 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.208 80 G C 0.171 175.096 174.900 0.041 0.000 1.152 80 G CA -0.094 45.076 45.100 0.118 0.000 0.789 80 G HN 0.456 nan 8.290 nan 0.000 0.531 81 D N 1.025 121.450 120.400 0.042 0.000 2.435 81 D HA 0.171 4.808 4.640 -0.005 0.000 0.230 81 D C 1.113 177.476 176.300 0.106 0.000 1.215 81 D CA 0.004 54.027 54.000 0.039 0.000 0.947 81 D CB 0.970 41.694 40.800 -0.127 0.000 1.048 81 D HN 0.154 nan 8.370 nan 0.000 0.512 82 L N 1.131 122.473 121.223 0.197 0.000 2.685 82 L HA 0.224 4.561 4.340 -0.005 0.000 0.233 82 L C 1.600 178.615 176.870 0.241 0.000 1.173 82 L CA -0.321 54.632 54.840 0.189 0.000 0.961 82 L CB -0.468 41.695 42.059 0.174 0.000 1.217 82 L HN 0.483 nan 8.230 nan 0.000 0.478 83 G N 1.123 110.072 108.800 0.249 0.000 2.531 83 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.274 83 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.274 83 G C -0.105 174.924 174.900 0.216 0.000 1.159 83 G CA -0.292 44.938 45.100 0.215 0.000 0.969 83 G HN 0.352 nan 8.290 nan 0.000 0.554 84 N N 0.137 118.929 118.700 0.154 0.000 2.272 84 N HA 0.602 5.339 4.740 -0.005 0.000 0.305 84 N C -0.017 175.528 175.510 0.058 0.000 1.103 84 N CA 0.243 53.364 53.050 0.117 0.000 0.791 84 N CB 2.278 40.813 38.487 0.079 0.000 1.356 84 N HN 1.173 nan 8.380 nan 0.000 0.486 85 V N -1.295 118.623 119.914 0.006 0.000 2.732 85 V HA 0.712 4.830 4.120 -0.005 0.000 0.310 85 V C 0.081 176.170 176.094 -0.008 0.000 1.053 85 V CA -0.455 61.780 62.300 -0.108 0.000 0.957 85 V CB 1.591 33.212 31.823 -0.337 0.000 1.018 85 V HN 0.546 nan 8.190 nan 0.000 0.452 86 T N 3.152 117.693 114.554 -0.021 0.000 2.786 86 T HA 0.757 5.104 4.350 -0.005 0.000 0.283 86 T C 0.023 174.734 174.700 0.018 0.000 0.992 86 T CA 0.034 62.146 62.100 0.020 0.000 0.954 86 T CB 1.305 70.175 68.868 0.003 0.000 0.934 86 T HN 1.307 nan 8.240 nan 0.000 0.440 87 A N 3.443 126.305 122.820 0.070 0.000 2.309 87 A HA 0.633 4.950 4.320 -0.005 0.000 0.298 87 A C 0.365 177.967 177.584 0.029 0.000 1.165 87 A CA -0.874 51.187 52.037 0.040 0.000 0.821 87 A CB 0.253 19.294 19.000 0.069 0.000 1.102 87 A HN 0.870 nan 8.150 nan 0.000 0.500 88 D N 1.395 121.799 120.400 0.007 0.000 2.398 88 D HA 0.112 4.749 4.640 -0.005 0.000 0.264 88 D C 0.871 177.178 176.300 0.011 0.000 1.263 88 D CA -0.371 53.632 54.000 0.006 0.000 1.037 88 D CB 0.348 41.146 40.800 -0.004 0.000 1.101 88 D HN 0.354 nan 8.370 nan 0.000 0.551 89 K N -0.834 119.570 120.400 0.008 0.000 2.362 89 K HA -0.040 4.277 4.320 -0.005 0.000 0.200 89 K C 0.638 177.241 176.600 0.006 0.000 1.046 89 K CA 0.977 57.269 56.287 0.009 0.000 0.952 89 K CB -0.270 32.233 32.500 0.006 0.000 0.753 89 K HN 0.281 nan 8.250 nan 0.000 0.466 90 N N 0.050 118.751 118.700 0.000 0.000 2.398 90 N HA 0.087 4.824 4.740 -0.005 0.000 0.188 90 N C 0.484 175.989 175.510 -0.008 0.000 1.122 90 N CA 0.914 53.961 53.050 -0.004 0.000 0.866 90 N CB 0.768 39.250 38.487 -0.008 0.000 0.970 90 N HN 0.412 nan 8.380 nan 0.000 0.462 91 G N -0.096 108.701 108.800 -0.005 0.000 2.136 91 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.242 91 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.242 91 G C -0.227 174.651 174.900 -0.035 0.000 0.989 91 G CA 0.135 45.226 45.100 -0.015 0.000 0.682 91 G HN 0.176 nan 8.290 nan 0.000 0.522 92 V N 0.525 120.421 119.914 -0.030 0.000 2.427 92 V HA 0.805 4.923 4.120 -0.005 0.000 0.286 92 V C 0.543 176.608 176.094 -0.048 0.000 1.034 92 V CA -0.139 62.135 62.300 -0.043 0.000 0.893 92 V CB 1.642 33.445 31.823 -0.034 0.000 0.982 92 V HN 1.205 nan 8.190 nan 0.000 0.452 93 A N 6.297 129.072 122.820 -0.075 0.000 2.304 93 A HA 0.799 5.116 4.320 -0.005 0.000 0.314 93 A C -0.730 176.788 177.584 -0.110 0.000 1.187 93 A CA -0.529 51.453 52.037 -0.091 0.000 0.810 93 A CB 0.624 19.550 19.000 -0.124 0.000 1.183 93 A HN 0.605 nan 8.150 nan 0.000 0.487 94 I N 3.495 124.010 120.570 -0.091 0.000 2.315 94 I HA 0.245 4.412 4.170 -0.005 0.000 0.291 94 I C -0.064 175.984 176.117 -0.116 0.000 1.006 94 I CA -0.410 60.837 61.300 -0.088 0.000 1.265 94 I CB 1.143 39.109 38.000 -0.056 0.000 1.387 94 I HN 0.296 nan 8.210 nan 0.000 0.475 95 V N 6.045 125.877 119.914 -0.137 0.000 2.407 95 V HA 0.347 4.464 4.120 -0.005 0.000 0.278 95 V C -0.156 175.891 176.094 -0.078 0.000 1.037 95 V CA -0.281 61.925 62.300 -0.157 0.000 0.900 95 V CB 1.555 33.241 31.823 -0.228 0.000 0.983 95 V HN 0.662 nan 8.190 nan 0.000 0.459 96 D N 4.842 125.212 120.400 -0.050 0.000 2.323 96 D HA 0.499 5.136 4.640 -0.005 0.000 0.242 96 D C -1.059 175.245 176.300 0.007 0.000 1.347 96 D CA -0.102 53.886 54.000 -0.020 0.000 0.988 96 D CB 0.843 41.631 40.800 -0.020 0.000 1.314 96 D HN 0.427 nan 8.370 nan 0.000 0.564 97 I N 1.883 122.472 120.570 0.031 0.000 2.686 97 I HA 0.482 4.649 4.170 -0.005 0.000 0.295 97 I C -0.684 175.472 176.117 0.065 0.000 1.114 97 I CA -1.126 60.213 61.300 0.064 0.000 1.038 97 I CB 2.692 40.769 38.000 0.127 0.000 1.238 97 I HN -0.023 nan 8.210 nan 0.000 0.420 98 V N 3.455 123.406 119.914 0.061 0.000 2.531 98 V HA 0.419 4.536 4.120 -0.005 0.000 0.301 98 V C -1.211 174.920 176.094 0.061 0.000 1.034 98 V CA -0.426 61.909 62.300 0.059 0.000 0.865 98 V CB 2.115 33.961 31.823 0.038 0.000 0.995 98 V HN 0.720 nan 8.190 nan 0.000 0.424 99 D N 4.969 125.411 120.400 0.070 0.000 2.646 99 D HA 0.583 5.220 4.640 -0.005 0.000 0.245 99 D C -1.807 174.511 176.300 0.029 0.000 1.099 99 D CA -1.541 52.494 54.000 0.057 0.000 0.849 99 D CB 3.231 44.082 40.800 0.086 0.000 1.448 99 D HN 0.294 nan 8.370 nan 0.000 0.489 100 P HA 0.063 nan 4.420 nan 0.000 0.240 100 P C 0.909 178.154 177.300 -0.092 0.000 1.190 100 P CA 0.348 63.425 63.100 -0.039 0.000 0.781 100 P CB 0.699 32.373 31.700 -0.044 0.000 0.931 101 L N -0.376 120.799 121.223 -0.081 0.000 2.388 101 L HA 0.209 4.546 4.340 -0.005 0.000 0.209 101 L C 1.707 178.528 176.870 -0.082 0.000 1.061 101 L CA -0.028 54.715 54.840 -0.162 0.000 0.834 101 L CB -0.287 41.703 42.059 -0.116 0.000 1.029 101 L HN -0.115 nan 8.230 nan 0.000 0.473 102 I N -1.353 119.246 120.570 0.048 0.000 3.004 102 I HA 0.360 4.527 4.170 -0.005 0.000 0.287 102 I C 0.345 176.533 176.117 0.118 0.000 1.144 102 I CA -0.163 61.222 61.300 0.141 0.000 1.353 102 I CB 1.119 39.201 38.000 0.137 0.000 1.417 102 I HN 0.072 nan 8.210 nan 0.000 0.602 103 S N 3.647 119.434 115.700 0.146 0.000 2.656 103 S HA 0.532 4.999 4.470 -0.005 0.000 0.273 103 S C -0.346 174.287 174.600 0.056 0.000 1.168 103 S CA -0.958 57.308 58.200 0.111 0.000 0.817 103 S CB 1.551 64.845 63.200 0.157 0.000 1.146 103 S HN 0.723 nan 8.310 nan 0.000 0.475 104 L N 0.903 122.150 121.223 0.040 0.000 2.857 104 L HA 0.505 4.842 4.340 -0.005 0.000 0.249 104 L C 0.434 177.307 176.870 0.005 0.000 1.172 104 L CA 0.004 54.842 54.840 -0.004 0.000 0.980 104 L CB 0.727 42.792 42.059 0.010 0.000 1.299 104 L HN 0.751 nan 8.230 nan 0.000 0.535 105 S N -0.433 115.287 115.700 0.033 0.000 2.548 105 S HA 0.672 5.139 4.470 -0.005 0.000 0.278 105 S C -0.236 174.396 174.600 0.052 0.000 1.150 105 S CA 0.251 58.469 58.200 0.030 0.000 0.907 105 S CB 1.503 64.721 63.200 0.030 0.000 1.108 105 S HN 0.510 nan 8.310 nan 0.000 0.459 106 G N 3.887 112.705 108.800 0.031 0.000 2.587 106 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.212 106 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.212 106 G C 0.392 175.295 174.900 0.005 0.000 1.327 106 G CA 0.887 46.004 45.100 0.028 0.000 0.898 106 G HN 1.098 nan 8.290 nan 0.000 0.551 107 E N -0.783 119.385 120.200 -0.053 0.000 2.114 107 E HA -0.177 4.170 4.350 -0.005 0.000 0.199 107 E C 1.899 178.342 176.600 -0.260 0.000 1.008 107 E CA 2.912 59.179 56.400 -0.221 0.000 0.810 107 E CB -0.311 29.137 29.700 -0.420 0.000 0.739 107 E HN 0.617 nan 8.360 nan 0.000 0.456 108 Y N 0.188 120.567 120.300 0.131 0.000 2.470 108 Y HA 0.320 4.868 4.550 -0.004 0.000 0.284 108 Y C 0.747 176.781 175.900 0.224 0.000 1.188 108 Y CA 0.196 58.428 58.100 0.219 0.000 1.269 108 Y CB 0.023 38.550 38.460 0.111 0.000 1.094 108 Y HN -0.109 nan 8.280 nan 0.000 0.518 109 S N 1.498 117.296 115.700 0.164 0.000 2.537 109 S HA 0.071 4.538 4.470 -0.005 0.000 0.286 109 S C 1.176 175.691 174.600 -0.142 0.000 1.299 109 S CA -0.301 57.912 58.200 0.022 0.000 1.067 109 S CB 0.071 63.254 63.200 -0.028 0.000 0.864 109 S HN 0.502 nan 8.310 nan 0.000 0.494 110 I N 3.128 123.583 120.570 -0.191 0.000 3.956 110 I HA 0.382 4.549 4.170 -0.005 0.000 0.333 110 I C -0.139 175.774 176.117 -0.341 0.000 1.302 110 I CA -0.569 60.520 61.300 -0.351 0.000 1.122 110 I CB 0.031 37.848 38.000 -0.306 0.000 1.013 110 I HN 0.367 nan 8.210 nan 0.000 0.405 111 I N 3.663 124.081 120.570 -0.254 0.000 2.683 111 I HA 0.115 4.282 4.170 -0.005 0.000 0.286 111 I C 1.554 177.564 176.117 -0.179 0.000 1.175 111 I CA 1.391 62.570 61.300 -0.200 0.000 1.429 111 I CB -0.028 37.896 38.000 -0.125 0.000 1.371 111 I HN 0.611 nan 8.210 nan 0.000 0.569 112 G N 6.152 114.865 108.800 -0.145 0.000 2.176 112 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.253 112 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.253 112 G C 0.586 175.414 174.900 -0.119 0.000 0.979 112 G CA -0.125 44.910 45.100 -0.107 0.000 0.641 112 G HN 0.592 nan 8.290 nan 0.000 0.530 113 R N -0.511 119.878 120.500 -0.184 0.000 2.843 113 R HA 0.702 5.039 4.340 -0.005 0.000 0.232 113 R C -0.472 175.762 176.300 -0.109 0.000 1.305 113 R CA -0.310 55.680 56.100 -0.184 0.000 1.096 113 R CB 0.753 30.839 30.300 -0.357 0.000 1.455 113 R HN 0.119 nan 8.270 nan 0.000 0.520 114 T N 1.365 115.887 114.554 -0.052 0.000 2.797 114 T HA 0.335 4.682 4.350 -0.005 0.000 0.279 114 T C -0.623 174.082 174.700 0.009 0.000 0.991 114 T CA -0.555 61.537 62.100 -0.013 0.000 0.979 114 T CB 1.257 70.130 68.868 0.009 0.000 0.943 114 T HN 0.219 nan 8.240 nan 0.000 0.444 115 M N 4.174 123.771 119.600 -0.005 0.000 2.188 115 M HA 0.569 5.046 4.480 -0.005 0.000 0.357 115 M C -1.271 175.015 176.300 -0.024 0.000 1.204 115 M CA -0.414 54.878 55.300 -0.014 0.000 1.095 115 M CB 0.694 33.323 32.600 0.048 0.000 1.604 115 M HN 0.370 nan 8.290 nan 0.000 0.464 116 V N 4.898 124.791 119.914 -0.035 0.000 2.789 116 V HA 0.666 4.783 4.120 -0.005 0.000 0.311 116 V C -1.318 174.769 176.094 -0.011 0.000 1.073 116 V CA -0.947 61.295 62.300 -0.098 0.000 0.921 116 V CB 2.105 33.743 31.823 -0.308 0.000 1.009 116 V HN 0.626 nan 8.190 nan 0.000 0.426 117 V N 4.430 124.329 119.914 -0.024 0.000 2.448 117 V HA 0.562 4.679 4.120 -0.005 0.000 0.295 117 V C -0.320 175.736 176.094 -0.063 0.000 1.025 117 V CA -0.258 62.098 62.300 0.093 0.000 0.859 117 V CB 1.280 33.169 31.823 0.109 0.000 0.988 117 V HN 0.914 nan 8.190 nan 0.000 0.431 118 H N 3.582 122.740 119.070 0.146 0.000 2.508 118 H HA 0.263 4.816 4.556 -0.005 0.000 0.358 118 H C 0.711 176.185 175.328 0.243 0.000 1.212 118 H CA 0.224 56.373 56.048 0.169 0.000 1.356 118 H CB 1.820 31.693 29.762 0.185 0.000 1.525 118 H HN 0.829 nan 8.280 nan 0.000 0.578 119 E N 0.962 121.362 120.200 0.333 0.000 2.152 119 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 119 E C -0.325 176.431 176.600 0.260 0.000 0.983 119 E CA 1.000 57.578 56.400 0.296 0.000 0.818 119 E CB 0.408 30.216 29.700 0.180 0.000 0.758 119 E HN 0.419 nan 8.360 nan 0.000 0.467 120 K N 0.109 120.612 120.400 0.173 0.000 2.346 120 K HA 0.417 4.734 4.320 -0.005 0.000 0.238 120 K C -2.709 173.891 176.600 0.000 0.000 1.039 120 K CA -2.384 53.914 56.287 0.019 0.000 0.861 120 K CB 1.669 34.190 32.500 0.034 0.000 1.278 120 K HN -0.185 nan 8.250 nan 0.000 0.460 121 P HA -0.045 nan 4.420 nan 0.000 0.269 121 P C -1.120 176.214 177.300 0.056 0.000 1.209 121 P CA -0.011 63.081 63.100 -0.012 0.000 0.776 121 P CB 0.413 32.094 31.700 -0.031 0.000 0.876 122 D N 1.793 122.260 120.400 0.111 0.000 2.295 122 D HA 0.017 4.654 4.640 -0.005 0.000 0.248 122 D C 0.249 176.639 176.300 0.149 0.000 1.154 122 D CA -0.256 53.857 54.000 0.190 0.000 0.857 122 D CB 0.458 41.466 40.800 0.347 0.000 1.117 122 D HN 0.301 nan 8.370 nan 0.000 0.468 123 D N 3.865 124.340 120.400 0.125 0.000 2.324 123 D HA -0.047 4.590 4.640 -0.005 0.000 0.235 123 D C 1.058 177.419 176.300 0.102 0.000 1.095 123 D CA -0.185 53.868 54.000 0.089 0.000 0.871 123 D CB -0.639 40.195 40.800 0.057 0.000 0.906 123 D HN 0.551 nan 8.370 nan 0.000 0.522 124 L N -1.057 120.261 121.223 0.158 0.000 3.843 124 L HA -0.240 4.098 4.340 -0.005 0.000 0.411 124 L C 1.313 178.203 176.870 0.034 0.000 1.205 124 L CA 0.212 55.094 54.840 0.070 0.000 0.945 124 L CB -2.272 39.799 42.059 0.021 0.000 1.929 124 L HN 0.439 nan 8.230 nan 0.000 0.934 125 G N -0.184 108.722 108.800 0.177 0.000 2.153 125 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.252 125 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.252 125 G C 0.704 175.630 174.900 0.043 0.000 0.994 125 G CA 0.679 45.852 45.100 0.121 0.000 0.698 125 G HN 0.594 nan 8.290 nan 0.000 0.521 126 R N -0.202 120.321 120.500 0.039 0.000 2.546 126 R HA 0.317 4.654 4.340 -0.005 0.000 0.320 126 R C 2.352 178.663 176.300 0.019 0.000 1.021 126 R CA 0.393 56.504 56.100 0.018 0.000 1.088 126 R CB 0.333 30.639 30.300 0.011 0.000 1.278 126 R HN 0.267 nan 8.270 nan 0.000 0.557 127 G N 0.200 109.015 108.800 0.025 0.000 2.484 127 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.218 127 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.218 127 G C 1.107 176.013 174.900 0.010 0.000 1.130 127 G CA 0.792 45.902 45.100 0.017 0.000 0.784 127 G HN 0.451 nan 8.290 nan 0.000 0.543 128 G N -0.276 108.529 108.800 0.008 0.000 2.175 128 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.244 128 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.244 128 G C 0.230 175.132 174.900 0.003 0.000 0.982 128 G CA 0.489 45.592 45.100 0.005 0.000 0.641 128 G HN 1.028 nan 8.290 nan 0.000 0.527 129 N N -0.214 118.487 118.700 0.002 0.000 2.457 129 N HA 0.498 5.235 4.740 -0.005 0.000 0.290 129 N C 0.762 176.271 175.510 -0.002 0.000 1.232 129 N CA -0.378 52.671 53.050 -0.000 0.000 0.852 129 N CB 0.951 39.437 38.487 -0.001 0.000 1.313 129 N HN 0.132 nan 8.380 nan 0.000 0.522 130 E N -0.395 119.802 120.200 -0.004 0.000 2.085 130 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 130 E C 0.806 177.397 176.600 -0.014 0.000 0.994 130 E CA 1.228 57.624 56.400 -0.006 0.000 0.801 130 E CB 0.080 29.777 29.700 -0.005 0.000 0.743 130 E HN 0.661 nan 8.360 nan 0.000 0.453 131 E N 0.343 120.531 120.200 -0.020 0.000 2.160 131 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 131 E C 1.916 178.482 176.600 -0.057 0.000 0.991 131 E CA 1.289 57.665 56.400 -0.040 0.000 0.810 131 E CB -0.416 29.264 29.700 -0.033 0.000 0.742 131 E HN 0.131 nan 8.360 nan 0.000 0.466 132 S N -1.019 114.664 115.700 -0.028 0.000 2.383 132 S HA -0.169 4.298 4.470 -0.005 0.000 0.229 132 S C 1.952 176.561 174.600 0.015 0.000 1.030 132 S CA 2.005 60.199 58.200 -0.009 0.000 1.002 132 S CB -0.705 62.507 63.200 0.019 0.000 0.829 132 S HN 0.614 nan 8.310 nan 0.000 0.467 133 T N -1.562 112.999 114.554 0.013 0.000 3.113 133 T HA 0.154 4.501 4.350 -0.005 0.000 0.263 133 T C 1.357 176.088 174.700 0.052 0.000 1.143 133 T CA 0.640 62.760 62.100 0.034 0.000 1.090 133 T CB -0.116 68.762 68.868 0.016 0.000 0.922 133 T HN 0.449 nan 8.240 nan 0.000 0.521 134 K N 0.547 120.934 120.400 -0.022 0.000 2.325 134 K HA 0.132 4.449 4.320 -0.005 0.000 0.203 134 K C 1.973 178.392 176.600 -0.303 0.000 1.128 134 K CA 1.043 57.300 56.287 -0.050 0.000 0.931 134 K CB 0.581 33.027 32.500 -0.090 0.000 1.125 134 K HN 0.455 nan 8.250 nan 0.000 0.487 135 T N -3.270 111.006 114.554 -0.464 0.000 3.087 135 T HA 0.230 4.577 4.350 -0.005 0.000 0.283 135 T C 1.139 175.413 174.700 -0.711 0.000 0.956 135 T CA 0.368 62.069 62.100 -0.665 0.000 0.894 135 T CB 1.022 69.675 68.868 -0.358 0.000 1.160 135 T HN 0.298 nan 8.240 nan 0.000 0.532 136 G N 2.500 110.946 108.800 -0.591 0.000 2.168 136 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.257 136 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.257 136 G C 0.363 175.227 174.900 -0.060 0.000 0.997 136 G CA 0.215 45.220 45.100 -0.158 0.000 0.708 136 G HN 0.812 nan 8.290 nan 0.000 0.520 137 N N -2.303 116.340 118.700 -0.095 0.000 2.725 137 N HA -0.223 4.515 4.740 -0.005 0.000 0.249 137 N C 1.522 177.020 175.510 -0.020 0.000 1.103 137 N CA 1.401 54.426 53.050 -0.041 0.000 0.707 137 N CB -1.101 37.379 38.487 -0.011 0.000 1.043 137 N HN 1.412 nan 8.380 nan 0.000 0.553 138 A N -0.059 122.727 122.820 -0.058 0.000 2.119 138 A HA 0.431 4.748 4.320 -0.005 0.000 0.217 138 A C 1.750 179.368 177.584 0.056 0.000 1.153 138 A CA 1.557 53.573 52.037 -0.035 0.000 0.692 138 A CB -0.431 18.454 19.000 -0.192 0.000 0.799 138 A HN 1.119 nan 8.150 nan 0.000 0.458 139 G N -0.559 108.276 108.800 0.059 0.000 2.553 139 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.242 139 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.242 139 G C 0.390 175.474 174.900 0.307 0.000 1.277 139 G CA 0.445 45.635 45.100 0.150 0.000 0.910 139 G HN 1.788 nan 8.290 nan 0.000 0.576 140 S N -0.217 115.619 115.700 0.227 0.000 2.580 140 S HA 0.477 4.944 4.470 -0.005 0.000 0.266 140 S C 0.507 175.213 174.600 0.177 0.000 1.354 140 S CA 0.635 58.949 58.200 0.190 0.000 1.008 140 S CB 0.723 63.985 63.200 0.104 0.000 0.898 140 S HN 0.831 nan 8.310 nan 0.000 0.555 141 R N 1.671 122.184 120.500 0.021 0.000 2.198 141 R HA 0.348 4.685 4.340 -0.005 0.000 0.339 141 R C 0.631 176.877 176.300 -0.089 0.000 1.020 141 R CA -0.369 55.629 56.100 -0.171 0.000 0.864 141 R CB 0.414 30.588 30.300 -0.210 0.000 1.105 141 R HN 0.635 nan 8.270 nan 0.000 0.463 142 L N 1.385 122.561 121.223 -0.078 0.000 2.131 142 L HA 0.116 4.453 4.340 -0.005 0.000 0.206 142 L C 0.854 177.690 176.870 -0.057 0.000 1.087 142 L CA 0.804 55.618 54.840 -0.044 0.000 0.767 142 L CB -0.022 42.016 42.059 -0.034 0.000 0.917 142 L HN 0.642 nan 8.230 nan 0.000 0.441 143 A N -1.165 121.610 122.820 -0.075 0.000 2.604 143 A HA 0.599 4.916 4.320 -0.005 0.000 0.295 143 A C -1.094 176.452 177.584 -0.063 0.000 1.067 143 A CA -0.580 51.423 52.037 -0.057 0.000 0.683 143 A CB 1.295 20.271 19.000 -0.040 0.000 1.281 143 A HN 0.263 nan 8.150 nan 0.000 0.407 144 c N -0.780 117.791 118.600 -0.049 0.000 3.321 144 c HA 1.060 5.627 4.570 -0.005 0.000 0.329 144 c C 0.072 174.150 174.090 -0.021 0.000 1.394 144 c CA -0.081 56.219 56.329 -0.047 0.000 1.291 144 c CB 1.231 43.685 42.510 -0.093 0.000 1.606 144 c HN 2.438 nan 8.230 nan 0.000 0.463 145 G N -0.069 108.725 108.800 -0.009 0.000 2.703 145 G HA2 0.608 4.565 3.960 -0.005 0.000 0.294 145 G HA3 0.608 4.565 3.960 -0.005 0.000 0.294 145 G C -1.664 173.235 174.900 -0.001 0.000 1.451 145 G CA -0.482 44.618 45.100 0.000 0.000 0.869 145 G HN 1.237 nan 8.290 nan 0.000 0.516 146 V N 1.578 121.488 119.914 -0.007 0.000 2.583 146 V HA 0.287 4.404 4.120 -0.005 0.000 0.287 146 V C 0.612 176.691 176.094 -0.025 0.000 1.051 146 V CA -0.323 61.965 62.300 -0.020 0.000 1.010 146 V CB 1.279 33.092 31.823 -0.018 0.000 0.988 146 V HN 0.548 nan 8.190 nan 0.000 0.478 147 I N 4.456 124.986 120.570 -0.067 0.000 2.436 147 I HA 0.397 4.564 4.170 -0.005 0.000 0.289 147 I C 0.976 177.040 176.117 -0.088 0.000 1.083 147 I CA 0.581 61.821 61.300 -0.102 0.000 1.372 147 I CB 0.587 38.417 38.000 -0.283 0.000 1.408 147 I HN 0.743 nan 8.210 nan 0.000 0.516 148 G N 6.559 115.338 108.800 -0.034 0.000 2.489 148 G HA2 0.665 4.622 3.960 -0.005 0.000 0.327 148 G HA3 0.665 4.622 3.960 -0.005 0.000 0.327 148 G C -0.429 174.469 174.900 -0.003 0.000 1.189 148 G CA -0.835 44.252 45.100 -0.022 0.000 0.962 148 G HN 0.468 nan 8.290 nan 0.000 0.486 149 I N 1.126 121.695 120.570 -0.003 0.000 2.618 149 I HA 0.326 4.493 4.170 -0.005 0.000 0.284 149 I C 0.911 177.050 176.117 0.037 0.000 1.146 149 I CA 0.082 61.390 61.300 0.014 0.000 1.425 149 I CB 1.068 39.072 38.000 0.006 0.000 1.383 149 I HN 0.488 nan 8.210 nan 0.000 0.562 150 A N 7.015 129.871 122.820 0.060 0.000 2.330 150 A HA 0.539 4.857 4.320 -0.005 0.000 0.329 150 A C -0.182 177.439 177.584 0.062 0.000 1.135 150 A CA -0.766 51.316 52.037 0.075 0.000 0.817 150 A CB 1.253 20.326 19.000 0.122 0.000 1.269 150 A HN 0.744 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 151 K CA 0.000 56.313 56.287 0.043 0.000 0.838 151 K CB 0.000 32.521 32.500 0.036 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543