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 3gzo_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N 0.822 115.404 114.554 0.047 0.000 3.014 2 T HA 0.296 4.646 4.350 0.000 0.000 0.250 2 T C 0.517 175.276 174.700 0.099 0.000 1.060 2 T CA 1.253 63.394 62.100 0.068 0.000 1.040 2 T CB -0.284 68.621 68.868 0.061 0.000 0.971 2 T HN 0.618 nan 8.240 nan 0.000 0.497 3 K N 0.578 121.031 120.400 0.087 0.000 2.502 3 K HA 0.771 5.091 4.320 0.000 0.000 0.257 3 K C -1.472 175.174 176.600 0.077 0.000 0.938 3 K CA -0.865 55.491 56.287 0.114 0.000 0.819 3 K CB 2.473 35.041 32.500 0.114 0.000 1.333 3 K HN 0.085 nan 8.250 nan 0.000 0.434 4 A N 1.161 124.046 122.820 0.109 0.000 2.594 4 A HA 0.844 5.164 4.320 0.000 0.000 0.291 4 A C -1.723 175.952 177.584 0.153 0.000 1.105 4 A CA -0.731 51.336 52.037 0.049 0.000 0.694 4 A CB 2.095 21.020 19.000 -0.125 0.000 1.291 4 A HN 0.385 nan 8.150 nan 0.000 0.410 5 V N -0.655 119.316 119.914 0.095 0.000 3.087 5 V HA 0.695 4.815 4.120 0.000 0.000 0.306 5 V C -1.505 174.649 176.094 0.099 0.000 1.187 5 V CA -0.237 62.127 62.300 0.106 0.000 0.999 5 V CB 1.909 33.739 31.823 0.011 0.000 1.049 5 V HN 1.746 nan 8.190 nan 0.000 0.431 6 C N 5.285 124.655 119.300 0.117 0.000 2.607 6 C HA 0.724 5.184 4.460 0.000 0.000 0.350 6 C C -0.878 174.137 174.990 0.042 0.000 1.101 6 C CA -0.382 58.691 59.018 0.092 0.000 1.282 6 C CB 0.747 28.598 27.740 0.186 0.000 1.825 6 C HN 0.787 nan 8.230 nan 0.000 0.460 7 V N 7.251 127.175 119.914 0.016 0.000 2.368 7 V HA 0.339 4.459 4.120 0.000 0.000 0.266 7 V C -0.106 175.991 176.094 0.005 0.000 1.045 7 V CA -0.353 61.949 62.300 0.003 0.000 0.899 7 V CB 0.891 32.710 31.823 -0.007 0.000 1.006 7 V HN 0.660 nan 8.190 nan 0.000 0.470 8 L N 6.852 128.081 121.223 0.009 0.000 2.319 8 L HA 0.487 4.827 4.340 0.000 0.000 0.280 8 L C 0.308 177.171 176.870 -0.011 0.000 1.099 8 L CA 0.384 55.228 54.840 0.007 0.000 0.828 8 L CB 0.491 42.566 42.059 0.026 0.000 1.150 8 L HN 0.607 nan 8.230 nan 0.000 0.442 9 K N 1.722 122.111 120.400 -0.019 0.000 2.508 9 K HA 0.869 5.189 4.320 0.000 0.000 0.260 9 K C -0.338 176.243 176.600 -0.032 0.000 0.949 9 K CA -0.914 55.359 56.287 -0.024 0.000 0.834 9 K CB 2.713 35.200 32.500 -0.021 0.000 1.365 9 K HN 0.695 nan 8.250 nan 0.000 0.437 10 G N -0.091 108.690 108.800 -0.032 0.000 2.749 10 G HA2 0.163 4.123 3.960 0.000 0.000 0.300 10 G HA3 0.163 4.123 3.960 0.000 0.000 0.300 10 G C -0.561 174.322 174.900 -0.028 0.000 1.352 10 G CA -0.417 44.662 45.100 -0.036 0.000 0.789 10 G HN 0.483 nan 8.290 nan 0.000 0.509 11 D N -0.340 120.044 120.400 -0.026 0.000 2.234 11 D HA 0.086 4.726 4.640 0.000 0.000 0.205 11 D C 1.684 177.974 176.300 -0.017 0.000 0.962 11 D CA 1.209 55.197 54.000 -0.019 0.000 0.855 11 D CB 0.133 40.923 40.800 -0.017 0.000 0.951 11 D HN 0.420 nan 8.370 nan 0.000 0.500 12 G N 0.848 109.636 108.800 -0.020 0.000 2.574 12 G HA2 0.272 4.232 3.960 0.000 0.000 0.248 12 G HA3 0.272 4.232 3.960 0.000 0.000 0.248 12 G C -1.647 173.240 174.900 -0.022 0.000 1.422 12 G CA -0.465 44.624 45.100 -0.018 0.000 1.051 12 G HN -0.041 nan 8.290 nan 0.000 0.560 13 P HA 0.129 nan 4.420 nan 0.000 0.245 13 P C 0.314 177.593 177.300 -0.034 0.000 1.206 13 P CA -0.100 62.986 63.100 -0.024 0.000 0.781 13 P CB 0.168 31.855 31.700 -0.021 0.000 0.994 14 V N 2.838 122.725 119.914 -0.045 0.000 2.521 14 V HA 0.109 4.229 4.120 0.000 0.000 0.286 14 V C 0.547 176.613 176.094 -0.046 0.000 1.034 14 V CA 0.494 62.758 62.300 -0.060 0.000 1.045 14 V CB -0.239 31.533 31.823 -0.085 0.000 0.974 14 V HN 0.312 nan 8.190 nan 0.000 0.480 15 Q N 3.815 123.589 119.800 -0.043 0.000 2.527 15 Q HA 0.805 5.145 4.340 0.000 0.000 0.280 15 Q C -0.567 175.414 176.000 -0.031 0.000 0.977 15 Q CA -0.809 54.976 55.803 -0.031 0.000 0.837 15 Q CB 2.565 31.287 28.738 -0.026 0.000 1.454 15 Q HN 0.861 nan 8.270 nan 0.000 0.387 16 G N 0.545 109.331 108.800 -0.023 0.000 2.349 16 G HA2 0.490 4.450 3.960 0.000 0.000 0.294 16 G HA3 0.490 4.450 3.960 0.000 0.000 0.294 16 G C -1.886 173.000 174.900 -0.023 0.000 1.380 16 G CA -0.893 44.191 45.100 -0.027 0.000 0.811 16 G HN 0.544 nan 8.290 nan 0.000 0.519 17 I N 0.927 121.471 120.570 -0.043 0.000 2.418 17 I HA 0.415 4.585 4.170 0.000 0.000 0.287 17 I C -0.747 175.302 176.117 -0.113 0.000 1.008 17 I CA -0.840 60.424 61.300 -0.060 0.000 1.104 17 I CB 1.831 39.791 38.000 -0.067 0.000 1.264 17 I HN 0.157 nan 8.210 nan 0.000 0.438 18 I N 5.557 126.064 120.570 -0.105 0.000 2.362 18 I HA 0.318 4.488 4.170 0.000 0.000 0.289 18 I C -0.250 175.645 176.117 -0.369 0.000 0.994 18 I CA -0.743 60.419 61.300 -0.231 0.000 1.158 18 I CB 1.234 39.179 38.000 -0.092 0.000 1.315 18 I HN 0.557 nan 8.210 nan 0.000 0.451 19 N N 6.032 124.271 118.700 -0.768 0.000 2.473 19 N HA 0.608 5.348 4.740 0.000 0.000 0.291 19 N C -1.175 173.757 175.510 -0.964 0.000 1.083 19 N CA -0.261 52.224 53.050 -0.942 0.000 0.951 19 N CB 1.221 38.646 38.487 -1.770 0.000 1.164 19 N HN 0.224 nan 8.380 nan 0.000 0.480 20 F N 0.252 119.999 119.950 -0.338 0.000 2.546 20 F HA 0.484 5.011 4.527 0.000 0.000 0.320 20 F C 0.209 176.087 175.800 0.131 0.000 1.076 20 F CA -0.787 57.196 58.000 -0.028 0.000 0.928 20 F CB 1.884 40.886 39.000 0.003 0.000 1.189 20 F HN 0.349 nan 8.300 nan 0.000 0.465 21 E N 1.837 122.319 120.200 0.470 0.000 2.304 21 E HA 0.272 4.622 4.350 0.000 0.000 0.277 21 E C -1.826 174.927 176.600 0.255 0.000 0.898 21 E CA -0.657 55.962 56.400 0.365 0.000 0.764 21 E CB 1.962 31.926 29.700 0.441 0.000 1.216 21 E HN 0.734 nan 8.360 nan 0.000 0.419 22 Q N 4.510 124.418 119.800 0.179 0.000 2.490 22 Q HA 0.258 4.598 4.340 0.000 0.000 0.255 22 Q C -0.145 175.911 176.000 0.093 0.000 0.997 22 Q CA -0.289 55.592 55.803 0.130 0.000 0.709 22 Q CB 1.011 29.821 28.738 0.119 0.000 1.255 22 Q HN 0.533 nan 8.270 nan 0.000 0.486 23 K N 1.064 121.510 120.400 0.077 0.000 2.283 23 K HA -0.008 4.312 4.320 0.000 0.000 0.202 23 K C -0.153 176.473 176.600 0.044 0.000 1.048 23 K CA 0.872 57.192 56.287 0.055 0.000 0.948 23 K CB 0.474 32.998 32.500 0.041 0.000 0.742 23 K HN 0.446 nan 8.250 nan 0.000 0.458 24 E N -0.608 119.619 120.200 0.045 0.000 2.272 24 E HA 0.044 4.394 4.350 0.000 0.000 0.269 24 E C 0.182 176.805 176.600 0.038 0.000 0.877 24 E CA -0.149 56.272 56.400 0.035 0.000 0.755 24 E CB 1.940 31.657 29.700 0.028 0.000 1.192 24 E HN -0.010 nan 8.360 nan 0.000 0.422 25 S N 2.078 117.797 115.700 0.031 0.000 2.442 25 S HA -0.175 4.295 4.470 0.000 0.000 0.236 25 S C 0.940 175.555 174.600 0.025 0.000 1.007 25 S CA 1.476 59.694 58.200 0.029 0.000 0.965 25 S CB -0.114 63.098 63.200 0.021 0.000 0.773 25 S HN 0.530 nan 8.310 nan 0.000 0.504 26 N N 1.111 119.824 118.700 0.021 0.000 2.184 26 N HA 0.240 4.980 4.740 0.000 0.000 0.206 26 N C 0.591 176.115 175.510 0.023 0.000 1.151 26 N CA 0.284 53.343 53.050 0.015 0.000 0.878 26 N CB -0.282 38.208 38.487 0.004 0.000 1.014 26 N HN 0.400 nan 8.380 nan 0.000 0.512 27 G N 0.885 109.704 108.800 0.033 0.000 2.543 27 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 27 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 27 G C -2.735 172.198 174.900 0.055 0.000 1.310 27 G CA -1.137 43.986 45.100 0.039 0.000 1.025 27 G HN 0.098 nan 8.290 nan 0.000 0.502 28 P HA 0.340 nan 4.420 nan 0.000 0.274 28 P C -0.617 176.745 177.300 0.104 0.000 1.237 28 P CA -0.498 62.649 63.100 0.077 0.000 0.793 28 P CB 1.253 32.991 31.700 0.064 0.000 0.977 29 V N 1.993 121.988 119.914 0.136 0.000 2.370 29 V HA 0.284 4.404 4.120 0.000 0.000 0.279 29 V C 0.403 176.618 176.094 0.201 0.000 1.029 29 V CA -0.600 61.814 62.300 0.190 0.000 0.870 29 V CB 0.910 32.880 31.823 0.245 0.000 0.984 29 V HN 0.413 nan 8.190 nan 0.000 0.451 30 K N 4.711 125.245 120.400 0.224 0.000 2.234 30 K HA 0.529 4.849 4.320 0.000 0.000 0.282 30 K C -1.050 175.777 176.600 0.379 0.000 1.039 30 K CA -0.089 56.341 56.287 0.239 0.000 0.928 30 K CB 1.141 33.728 32.500 0.145 0.000 1.039 30 K HN 0.439 nan 8.250 nan 0.000 0.470 31 V N 6.277 126.367 119.914 0.295 0.000 2.483 31 V HA 0.658 4.778 4.120 0.000 0.000 0.297 31 V C -1.166 175.065 176.094 0.229 0.000 1.027 31 V CA -0.679 61.666 62.300 0.076 0.000 0.855 31 V CB 0.407 32.191 31.823 -0.066 0.000 0.995 31 V HN 0.948 nan 8.190 nan 0.000 0.424 32 W N 3.407 124.590 121.300 -0.195 0.000 3.074 32 W HA 0.937 5.597 4.660 0.000 0.000 0.332 32 W C -0.144 176.305 176.519 -0.116 0.000 1.253 32 W CA -0.107 57.164 57.345 -0.124 0.000 1.180 32 W CB 1.277 30.691 29.460 -0.078 0.000 1.445 32 W HN 1.043 nan 8.180 nan 0.000 0.573 33 G N 0.306 109.086 108.800 -0.034 0.000 2.350 33 G HA2 0.413 4.373 3.960 0.000 0.000 0.276 33 G HA3 0.413 4.373 3.960 0.000 0.000 0.276 33 G C -1.724 173.146 174.900 -0.050 0.000 1.313 33 G CA -0.335 44.690 45.100 -0.125 0.000 0.903 33 G HN 0.963 nan 8.290 nan 0.000 0.490 34 S N -0.839 114.822 115.700 -0.066 0.000 2.538 34 S HA 0.787 5.257 4.470 0.000 0.000 0.288 34 S C -0.840 173.720 174.600 -0.066 0.000 1.108 34 S CA -0.625 57.542 58.200 -0.054 0.000 0.971 34 S CB 0.945 64.129 63.200 -0.026 0.000 1.041 34 S HN 0.646 nan 8.310 nan 0.000 0.483 35 I N 4.612 125.135 120.570 -0.078 0.000 2.466 35 I HA 0.461 4.631 4.170 0.000 0.000 0.289 35 I C -0.165 175.911 176.117 -0.068 0.000 1.026 35 I CA -0.763 60.492 61.300 -0.075 0.000 1.078 35 I CB 1.978 39.917 38.000 -0.102 0.000 1.249 35 I HN 0.584 nan 8.210 nan 0.000 0.429 36 K N 3.340 123.707 120.400 -0.056 0.000 2.280 36 K HA 0.823 5.144 4.320 0.000 0.000 0.234 36 K C 0.603 177.169 176.600 -0.057 0.000 1.028 36 K CA -0.361 55.896 56.287 -0.049 0.000 0.882 36 K CB 1.823 34.304 32.500 -0.033 0.000 1.194 36 K HN 0.717 nan 8.250 nan 0.000 0.458 37 G N 0.133 108.905 108.800 -0.046 0.000 2.143 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 37 G C -0.317 174.544 174.900 -0.065 0.000 0.981 37 G CA 0.188 45.261 45.100 -0.045 0.000 0.665 37 G HN 0.366 nan 8.290 nan 0.000 0.528 38 L N 1.602 122.774 121.223 -0.085 0.000 2.357 38 L HA 0.560 4.900 4.340 0.000 0.000 0.273 38 L C 1.440 178.320 176.870 0.015 0.000 1.080 38 L CA -0.356 54.403 54.840 -0.136 0.000 0.803 38 L CB 1.337 43.236 42.059 -0.267 0.000 1.174 38 L HN 0.337 nan 8.230 nan 0.000 0.443 39 T N -1.126 113.495 114.554 0.111 0.000 2.930 39 T HA 0.073 4.423 4.350 0.000 0.000 0.306 39 T C 0.073 174.911 174.700 0.230 0.000 1.045 39 T CA -0.712 61.487 62.100 0.167 0.000 1.134 39 T CB 0.795 69.768 68.868 0.175 0.000 0.961 39 T HN 0.634 nan 8.240 nan 0.000 0.545 40 E N 1.482 121.748 120.200 0.111 0.000 2.502 40 E HA 0.368 4.718 4.350 0.000 0.000 0.261 40 E C 0.911 177.538 176.600 0.044 0.000 0.974 40 E CA 0.928 57.373 56.400 0.075 0.000 0.936 40 E CB -0.513 29.209 29.700 0.037 0.000 0.926 40 E HN 1.132 nan 8.360 nan 0.000 0.459 41 G N 2.327 111.141 108.800 0.023 0.000 2.384 41 G HA2 -0.143 3.817 3.960 0.000 0.000 0.204 41 G HA3 -0.143 3.817 3.960 0.000 0.000 0.204 41 G C -1.495 173.328 174.900 -0.129 0.000 1.237 41 G CA -0.517 44.549 45.100 -0.056 0.000 1.060 41 G HN 0.487 nan 8.290 nan 0.000 0.514 42 L N 1.876 122.959 121.223 -0.234 0.000 2.312 42 L HA 0.684 5.024 4.340 0.000 0.000 0.281 42 L C 0.127 176.724 176.870 -0.455 0.000 1.070 42 L CA -0.446 54.268 54.840 -0.211 0.000 0.805 42 L CB 1.279 43.280 42.059 -0.097 0.000 1.174 42 L HN 0.620 nan 8.230 nan 0.000 0.434 43 H N 1.760 120.850 119.070 0.034 0.000 2.782 43 H HA 0.371 4.927 4.556 0.000 0.000 0.347 43 H C 0.045 175.423 175.328 0.084 0.000 1.038 43 H CA -0.782 55.308 56.048 0.069 0.000 1.255 43 H CB 1.825 31.618 29.762 0.052 0.000 1.623 43 H HN 0.730 nan 8.280 nan 0.000 0.525 44 G N 1.684 110.615 108.800 0.218 0.000 2.414 44 G HA2 0.186 4.146 3.960 0.000 0.000 0.236 44 G HA3 0.186 4.146 3.960 0.000 0.000 0.236 44 G C -0.957 173.915 174.900 -0.046 0.000 1.293 44 G CA 0.129 45.270 45.100 0.069 0.000 0.869 44 G HN 0.378 nan 8.290 nan 0.000 0.556 45 F N 2.444 121.998 119.950 -0.661 0.000 2.659 45 F HA 0.481 5.008 4.527 0.000 0.000 0.342 45 F C -0.472 175.046 175.800 -0.470 0.000 1.168 45 F CA -1.036 56.745 58.000 -0.365 0.000 1.003 45 F CB 1.137 40.069 39.000 -0.113 0.000 1.267 45 F HN 0.622 nan 8.300 nan 0.000 0.463 46 H N 2.857 121.868 119.070 -0.099 0.000 2.895 46 H HA 0.651 5.208 4.556 0.000 0.000 0.373 46 H C -1.219 174.008 175.328 -0.169 0.000 1.174 46 H CA -1.380 54.535 56.048 -0.223 0.000 1.144 46 H CB 2.150 31.587 29.762 -0.542 0.000 1.793 46 H HN 0.211 nan 8.280 nan 0.000 0.551 47 V N 3.124 123.021 119.914 -0.029 0.000 2.406 47 V HA 0.110 4.230 4.120 0.000 0.000 0.272 47 V C 0.206 176.317 176.094 0.028 0.000 1.043 47 V CA -0.350 61.959 62.300 0.014 0.000 0.915 47 V CB 0.203 32.036 31.823 0.018 0.000 0.988 47 V HN 0.734 nan 8.190 nan 0.000 0.466 48 H N 2.615 121.671 119.070 -0.022 0.000 2.508 48 H HA 0.246 4.802 4.556 0.000 0.000 0.344 48 H C 0.857 176.115 175.328 -0.116 0.000 1.192 48 H CA -0.456 55.596 56.048 0.007 0.000 1.290 48 H CB 2.238 32.038 29.762 0.063 0.000 1.571 48 H HN 0.742 nan 8.280 nan 0.000 0.555 49 E N 1.648 121.786 120.200 -0.103 0.000 2.058 49 E HA -0.123 4.227 4.350 0.000 0.000 0.194 49 E C -0.427 175.833 176.600 -0.566 0.000 0.997 49 E CA 1.164 57.290 56.400 -0.456 0.000 0.801 49 E CB 0.224 29.425 29.700 -0.832 0.000 0.746 49 E HN 0.243 nan 8.360 nan 0.000 0.450 50 F N -0.797 119.149 119.950 -0.007 0.000 2.422 50 F HA 0.410 4.937 4.527 0.000 0.000 0.333 50 F C 1.047 176.813 175.800 -0.057 0.000 1.095 50 F CA -0.659 57.316 58.000 -0.042 0.000 1.038 50 F CB 1.705 40.696 39.000 -0.014 0.000 1.156 50 F HN -0.119 nan 8.300 nan 0.000 0.483 51 G N 0.924 109.795 108.800 0.119 0.000 3.530 51 G HA2 0.039 3.999 3.960 0.000 0.000 0.269 51 G HA3 0.039 3.999 3.960 0.000 0.000 0.269 51 G C -0.642 174.282 174.900 0.039 0.000 1.314 51 G CA -0.120 44.999 45.100 0.033 0.000 1.441 51 G HN 0.506 nan 8.290 nan 0.000 0.595 52 D N 0.408 120.852 120.400 0.075 0.000 2.392 52 D HA 0.182 4.822 4.640 0.000 0.000 0.228 52 D C 0.044 176.351 176.300 0.010 0.000 1.074 52 D CA -0.592 53.421 54.000 0.021 0.000 0.838 52 D CB 0.756 41.548 40.800 -0.013 0.000 1.067 52 D HN -0.016 nan 8.370 nan 0.000 0.511 53 N N 2.174 120.868 118.700 -0.009 0.000 2.338 53 N HA -0.005 4.735 4.740 0.000 0.000 0.251 53 N C 1.248 176.745 175.510 -0.021 0.000 1.199 53 N CA 0.063 53.103 53.050 -0.017 0.000 0.879 53 N CB 0.884 39.358 38.487 -0.022 0.000 1.159 53 N HN 0.497 nan 8.380 nan 0.000 0.514 54 T N -2.642 111.898 114.554 -0.025 0.000 2.915 54 T HA 0.012 4.362 4.350 0.000 0.000 0.269 54 T C 1.200 175.886 174.700 -0.024 0.000 1.071 54 T CA 0.766 62.850 62.100 -0.026 0.000 1.132 54 T CB 0.108 68.956 68.868 -0.033 0.000 0.878 54 T HN 0.105 nan 8.240 nan 0.000 0.479 55 A N 0.598 123.405 122.820 -0.023 0.000 2.911 55 A HA 0.742 5.062 4.320 0.000 0.000 0.304 55 A C 1.171 178.743 177.584 -0.020 0.000 1.144 55 A CA -0.040 51.986 52.037 -0.019 0.000 0.988 55 A CB -0.851 18.138 19.000 -0.017 0.000 1.141 55 A HN 1.187 nan 8.150 nan 0.000 0.552 56 G N -0.926 107.860 108.800 -0.023 0.000 2.645 56 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 56 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 56 G C 0.974 175.851 174.900 -0.038 0.000 1.322 56 G CA -0.187 44.895 45.100 -0.029 0.000 0.898 56 G HN 0.824 nan 8.290 nan 0.000 0.573 57 C N -0.086 119.180 119.300 -0.056 0.000 2.419 57 C HA 0.022 4.482 4.460 0.000 0.000 0.281 57 C C 3.165 178.107 174.990 -0.080 0.000 1.336 57 C CA 1.899 60.863 59.018 -0.091 0.000 1.770 57 C CB -1.713 25.948 27.740 -0.132 0.000 1.929 57 C HN 0.875 nan 8.230 nan 0.000 0.509 58 T N 1.700 116.229 114.554 -0.041 0.000 2.699 58 T HA -0.174 4.176 4.350 0.000 0.000 0.268 58 T C 1.861 176.572 174.700 0.019 0.000 1.036 58 T CA 2.148 64.243 62.100 -0.009 0.000 1.147 58 T CB -0.391 68.477 68.868 0.000 0.000 0.862 58 T HN 0.793 nan 8.240 nan 0.000 0.446 59 S N 1.299 117.006 115.700 0.012 0.000 2.603 59 S HA 0.282 4.752 4.470 0.000 0.000 0.229 59 S C 2.078 176.738 174.600 0.100 0.000 0.972 59 S CA 0.439 58.657 58.200 0.030 0.000 0.935 59 S CB -0.316 62.880 63.200 -0.008 0.000 0.769 59 S HN 0.496 nan 8.310 nan 0.000 0.536 60 A N 1.444 124.320 122.820 0.094 0.000 2.168 60 A HA 0.490 4.810 4.320 0.000 0.000 0.215 60 A C 1.603 179.382 177.584 0.325 0.000 1.152 60 A CA 0.634 52.769 52.037 0.164 0.000 0.716 60 A CB -1.311 17.693 19.000 0.006 0.000 0.794 60 A HN 1.365 nan 8.150 nan 0.000 0.465 61 G N -1.036 107.959 108.800 0.326 0.000 2.645 61 G HA2 -0.158 3.802 3.960 0.000 0.000 0.239 61 G HA3 -0.158 3.802 3.960 0.000 0.000 0.239 61 G C -2.636 172.466 174.900 0.336 0.000 1.331 61 G CA -0.238 45.078 45.100 0.359 0.000 0.890 61 G HN 0.414 nan 8.290 nan 0.000 0.572 62 P HA 0.293 nan 4.420 nan 0.000 0.286 62 P C 0.135 177.419 177.300 -0.027 0.000 1.293 62 P CA -0.454 62.687 63.100 0.069 0.000 0.770 62 P CB 0.141 31.797 31.700 -0.074 0.000 1.206 63 H N -1.081 117.721 119.070 -0.446 0.000 2.897 63 H HA 0.015 4.571 4.556 0.000 0.000 0.347 63 H C -0.032 175.093 175.328 -0.338 0.000 1.068 63 H CA -0.588 55.135 56.048 -0.542 0.000 1.426 63 H CB 0.018 29.474 29.762 -0.509 0.000 1.410 63 H HN 0.291 nan 8.280 nan 0.000 0.597 64 F N 3.576 123.378 119.950 -0.247 0.000 2.557 64 F HA -0.024 4.503 4.527 0.000 0.000 0.384 64 F C 0.164 175.836 175.800 -0.212 0.000 1.057 64 F CA -0.464 57.398 58.000 -0.231 0.000 1.169 64 F CB -0.212 38.678 39.000 -0.182 0.000 1.070 64 F HN 0.468 nan 8.300 nan 0.000 0.554 65 N N 7.703 126.134 118.700 -0.448 0.000 2.711 65 N HA 0.356 5.096 4.740 0.000 0.000 0.263 65 N C -2.245 173.027 175.510 -0.397 0.000 1.667 65 N CA -1.561 51.232 53.050 -0.429 0.000 0.785 65 N CB 0.593 38.873 38.487 -0.344 0.000 1.231 65 N HN 0.171 nan 8.380 nan 0.000 0.503 66 P HA -0.027 nan 4.420 nan 0.000 0.218 66 P C 0.795 177.988 177.300 -0.178 0.000 1.149 66 P CA 0.974 63.866 63.100 -0.346 0.000 0.817 66 P CB 0.400 31.849 31.700 -0.419 0.000 0.785 67 L N -1.194 119.914 121.223 -0.192 0.000 2.629 67 L HA 0.146 4.486 4.340 0.000 0.000 0.230 67 L C 0.346 177.185 176.870 -0.051 0.000 1.151 67 L CA -0.044 54.750 54.840 -0.077 0.000 0.924 67 L CB -0.807 41.222 42.059 -0.050 0.000 1.137 67 L HN -0.110 nan 8.230 nan 0.000 0.457 68 S N 0.035 115.699 115.700 -0.059 0.000 3.521 68 S HA -0.221 4.249 4.470 0.000 0.000 0.362 68 S C 0.761 175.366 174.600 0.010 0.000 1.044 68 S CA 0.803 58.991 58.200 -0.020 0.000 1.091 68 S CB -1.351 61.840 63.200 -0.015 0.000 0.908 68 S HN 0.533 nan 8.310 nan 0.000 0.473 69 R N 0.675 121.189 120.500 0.024 0.000 2.519 69 R HA 0.551 4.891 4.340 0.000 0.000 0.244 69 R C 0.452 176.775 176.300 0.038 0.000 1.241 69 R CA -0.530 55.576 56.100 0.010 0.000 1.120 69 R CB 0.509 30.788 30.300 -0.035 0.000 1.333 69 R HN 0.171 nan 8.270 nan 0.000 0.587 70 K N -0.002 120.346 120.400 -0.087 0.000 2.166 70 K HA 0.163 4.483 4.320 0.000 0.000 0.245 70 K C -0.629 175.661 176.600 -0.518 0.000 0.967 70 K CA -0.673 55.519 56.287 -0.159 0.000 0.863 70 K CB 1.206 33.654 32.500 -0.085 0.000 1.107 70 K HN 0.418 nan 8.250 nan 0.000 0.436 71 H N -0.373 118.254 119.070 -0.737 0.000 2.871 71 H HA 0.296 4.852 4.556 0.000 0.000 0.355 71 H C 0.027 175.141 175.328 -0.358 0.000 1.092 71 H CA 1.298 56.864 56.048 -0.804 0.000 1.420 71 H CB 0.536 30.086 29.762 -0.352 0.000 1.400 71 H HN 0.652 nan 8.280 nan 0.000 0.604 72 G N 1.561 109.767 108.800 -0.990 0.000 2.706 72 G HA2 0.494 4.454 3.960 0.000 0.000 0.307 72 G HA3 0.494 4.454 3.960 0.000 0.000 0.307 72 G C -0.510 174.056 174.900 -0.556 0.000 1.307 72 G CA -0.514 44.230 45.100 -0.593 0.000 0.790 72 G HN 0.899 nan 8.290 nan 0.000 0.503 73 G N -0.901 107.753 108.800 -0.244 0.000 2.502 73 G HA2 0.554 4.514 3.960 0.000 0.000 0.305 73 G HA3 0.554 4.514 3.960 0.000 0.000 0.305 73 G C -1.281 173.580 174.900 -0.064 0.000 1.190 73 G CA -1.003 44.033 45.100 -0.108 0.000 0.933 73 G HN 0.315 nan 8.290 nan 0.000 0.503 74 P HA -0.104 nan 4.420 nan 0.000 0.216 74 P C 1.303 178.609 177.300 0.009 0.000 1.154 74 P CA 1.485 64.600 63.100 0.025 0.000 0.865 74 P CB 0.215 31.952 31.700 0.061 0.000 0.789 75 K N -1.439 118.962 120.400 0.002 0.000 2.426 75 K HA 0.057 4.377 4.320 0.000 0.000 0.193 75 K C 0.096 176.687 176.600 -0.015 0.000 1.028 75 K CA 0.056 56.343 56.287 -0.000 0.000 1.047 75 K CB -0.136 32.367 32.500 0.005 0.000 0.821 75 K HN 0.198 nan 8.250 nan 0.000 0.513 76 D N 1.803 122.181 120.400 -0.036 0.000 2.345 76 D HA -0.043 4.598 4.640 0.000 0.000 0.247 76 D C 1.123 177.396 176.300 -0.045 0.000 1.108 76 D CA 0.031 54.002 54.000 -0.048 0.000 0.894 76 D CB 1.205 41.956 40.800 -0.080 0.000 1.203 76 D HN 0.235 nan 8.370 nan 0.000 0.430 77 E N 0.881 121.059 120.200 -0.037 0.000 2.152 77 E HA -0.206 4.144 4.350 0.000 0.000 0.192 77 E C 0.258 176.831 176.600 -0.046 0.000 0.983 77 E CA 0.640 57.022 56.400 -0.030 0.000 0.818 77 E CB 0.092 29.779 29.700 -0.021 0.000 0.758 77 E HN 0.254 nan 8.360 nan 0.000 0.467 78 E N 1.749 121.911 120.200 -0.064 0.000 1.963 78 E HA 0.122 4.472 4.350 0.000 0.000 0.274 78 E C -0.736 175.777 176.600 -0.145 0.000 1.061 78 E CA -0.360 55.987 56.400 -0.088 0.000 0.847 78 E CB 0.251 29.903 29.700 -0.080 0.000 1.083 78 E HN 0.317 nan 8.360 nan 0.000 0.402 79 R N 1.933 122.340 120.500 -0.155 0.000 2.781 79 R HA 0.476 4.816 4.340 0.000 0.000 0.269 79 R C -0.779 175.412 176.300 -0.180 0.000 1.025 79 R CA -0.999 54.962 56.100 -0.232 0.000 0.914 79 R CB 0.691 30.890 30.300 -0.169 0.000 1.236 79 R HN 0.347 nan 8.270 nan 0.000 0.465 80 H N -0.308 118.698 119.070 -0.106 0.000 2.629 80 H HA 0.083 4.639 4.556 0.000 0.000 0.357 80 H C 1.123 176.351 175.328 -0.167 0.000 1.121 80 H CA -0.582 55.393 56.048 -0.121 0.000 1.406 80 H CB 1.617 31.363 29.762 -0.026 0.000 1.456 80 H HN 0.285 nan 8.280 nan 0.000 0.579 81 V N 2.590 122.394 119.914 -0.182 0.000 2.380 81 V HA -0.234 3.887 4.120 0.000 0.000 0.251 81 V C 2.269 178.334 176.094 -0.048 0.000 1.063 81 V CA 2.332 64.475 62.300 -0.262 0.000 1.055 81 V CB -0.696 30.713 31.823 -0.690 0.000 0.657 81 V HN 1.071 nan 8.190 nan 0.000 0.455 82 G N -0.720 108.089 108.800 0.016 0.000 2.848 82 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 82 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 82 G C 0.171 175.106 174.900 0.058 0.000 1.152 82 G CA -0.079 45.067 45.100 0.077 0.000 0.789 82 G HN 0.460 nan 8.290 nan 0.000 0.531 83 D N 0.909 121.363 120.400 0.089 0.000 2.402 83 D HA 0.190 4.830 4.640 0.000 0.000 0.235 83 D C 1.087 177.478 176.300 0.153 0.000 1.226 83 D CA 0.016 54.105 54.000 0.149 0.000 0.918 83 D CB 1.119 41.934 40.800 0.026 0.000 1.043 83 D HN 0.136 nan 8.370 nan 0.000 0.506 84 L N 1.251 122.595 121.223 0.202 0.000 2.700 84 L HA 0.249 4.589 4.340 0.000 0.000 0.234 84 L C 1.550 178.567 176.870 0.245 0.000 1.156 84 L CA -0.283 54.677 54.840 0.199 0.000 0.946 84 L CB -0.299 41.875 42.059 0.191 0.000 1.216 84 L HN 0.530 nan 8.230 nan 0.000 0.493 85 G N 1.077 110.024 108.800 0.245 0.000 2.527 85 G HA2 -0.254 3.707 3.960 0.000 0.000 0.262 85 G HA3 -0.254 3.707 3.960 0.000 0.000 0.262 85 G C -0.206 174.807 174.900 0.189 0.000 1.153 85 G CA -0.422 44.800 45.100 0.204 0.000 0.954 85 G HN 0.299 nan 8.290 nan 0.000 0.552 86 N N 0.427 119.205 118.700 0.130 0.000 2.258 86 N HA 0.575 5.315 4.740 0.000 0.000 0.299 86 N C 0.020 175.540 175.510 0.017 0.000 1.047 86 N CA 0.289 53.391 53.050 0.086 0.000 0.814 86 N CB 2.306 40.830 38.487 0.061 0.000 1.413 86 N HN 1.222 nan 8.380 nan 0.000 0.478 87 V N -0.567 119.322 119.914 -0.041 0.000 2.713 87 V HA 0.678 4.798 4.120 0.000 0.000 0.307 87 V C 0.228 176.308 176.094 -0.024 0.000 1.052 87 V CA -0.310 61.910 62.300 -0.133 0.000 0.967 87 V CB 1.601 33.194 31.823 -0.384 0.000 1.019 87 V HN 0.515 nan 8.190 nan 0.000 0.459 88 T N 3.572 118.107 114.554 -0.031 0.000 2.772 88 T HA 0.724 5.075 4.350 0.000 0.000 0.288 88 T C 0.051 174.766 174.700 0.025 0.000 0.994 88 T CA 0.150 62.254 62.100 0.007 0.000 0.951 88 T CB 1.076 69.939 68.868 -0.009 0.000 0.933 88 T HN 1.309 nan 8.240 nan 0.000 0.447 89 A N 3.772 126.644 122.820 0.086 0.000 2.301 89 A HA 0.591 4.911 4.320 0.000 0.000 0.298 89 A C 0.407 178.017 177.584 0.043 0.000 1.185 89 A CA -0.885 51.197 52.037 0.074 0.000 0.830 89 A CB 0.210 19.299 19.000 0.147 0.000 1.112 89 A HN 0.862 nan 8.150 nan 0.000 0.508 90 D N 1.668 122.080 120.400 0.021 0.000 2.414 90 D HA 0.048 4.688 4.640 0.000 0.000 0.251 90 D C 1.111 177.422 176.300 0.018 0.000 1.252 90 D CA -0.189 53.819 54.000 0.014 0.000 0.999 90 D CB 0.463 41.266 40.800 0.005 0.000 1.093 90 D HN 0.546 nan 8.370 nan 0.000 0.515 91 K N -0.944 119.463 120.400 0.013 0.000 2.442 91 K HA -0.124 4.197 4.320 0.000 0.000 0.198 91 K C -0.108 176.499 176.600 0.011 0.000 1.042 91 K CA 0.954 57.248 56.287 0.013 0.000 0.958 91 K CB -0.155 32.351 32.500 0.009 0.000 0.766 91 K HN 0.194 nan 8.250 nan 0.000 0.474 92 D N 0.694 121.098 120.400 0.008 0.000 2.325 92 D HA 0.176 4.816 4.640 0.000 0.000 0.225 92 D C 0.490 176.791 176.300 0.002 0.000 1.096 92 D CA 0.717 54.719 54.000 0.004 0.000 0.844 92 D CB 0.779 41.579 40.800 0.001 0.000 0.925 92 D HN 0.347 nan 8.370 nan 0.000 0.513 93 A N -0.837 121.987 122.820 0.008 0.000 3.021 93 A HA -0.210 4.111 4.320 0.000 0.000 0.257 93 A C 0.435 178.012 177.584 -0.012 0.000 1.277 93 A CA 0.633 52.672 52.037 0.004 0.000 1.012 93 A CB -1.897 17.102 19.000 -0.003 0.000 1.147 93 A HN 0.186 nan 8.150 nan 0.000 0.861 94 V N 0.008 119.916 119.914 -0.010 0.000 2.398 94 V HA 0.681 4.801 4.120 0.000 0.000 0.286 94 V C 0.598 176.678 176.094 -0.023 0.000 1.026 94 V CA -0.025 62.262 62.300 -0.021 0.000 0.868 94 V CB 1.563 33.376 31.823 -0.016 0.000 0.982 94 V HN 1.367 nan 8.190 nan 0.000 0.443 95 A N 3.763 126.556 122.820 -0.044 0.000 2.249 95 A HA 0.571 4.891 4.320 0.000 0.000 0.314 95 A C -0.374 177.167 177.584 -0.071 0.000 1.290 95 A CA -0.631 51.371 52.037 -0.059 0.000 0.893 95 A CB 0.156 19.101 19.000 -0.091 0.000 1.165 95 A HN 0.764 nan 8.150 nan 0.000 0.530 96 D N 2.539 122.909 120.400 -0.050 0.000 2.339 96 D HA 0.314 4.954 4.640 0.000 0.000 0.241 96 D C -0.179 176.088 176.300 -0.056 0.000 1.183 96 D CA 0.286 54.265 54.000 -0.036 0.000 0.859 96 D CB 1.543 42.337 40.800 -0.011 0.000 1.067 96 D HN 0.186 nan 8.370 nan 0.000 0.484 97 V N 1.915 121.788 119.914 -0.069 0.000 2.465 97 V HA 0.429 4.549 4.120 0.000 0.000 0.279 97 V C 0.453 176.562 176.094 0.025 0.000 1.045 97 V CA -0.245 61.995 62.300 -0.099 0.000 0.938 97 V CB 1.541 33.230 31.823 -0.222 0.000 0.986 97 V HN 0.526 nan 8.190 nan 0.000 0.467 98 S N 5.827 121.542 115.700 0.025 0.000 2.536 98 S HA 0.666 5.136 4.470 0.000 0.000 0.246 98 S C -1.198 173.436 174.600 0.056 0.000 1.077 98 S CA -0.403 57.842 58.200 0.074 0.000 1.091 98 S CB 0.234 63.456 63.200 0.037 0.000 1.148 98 S HN 0.563 nan 8.310 nan 0.000 0.447 99 I N 2.896 123.521 120.570 0.092 0.000 2.865 99 I HA 0.546 4.716 4.170 0.000 0.000 0.302 99 I C -0.595 175.581 176.117 0.100 0.000 1.140 99 I CA -0.699 60.656 61.300 0.091 0.000 1.021 99 I CB 2.484 40.559 38.000 0.125 0.000 1.233 99 I HN 0.511 nan 8.210 nan 0.000 0.427 100 E N 2.688 122.938 120.200 0.084 0.000 2.248 100 E HA 0.464 4.814 4.350 0.000 0.000 0.267 100 E C -1.758 174.898 176.600 0.094 0.000 0.877 100 E CA -0.698 55.755 56.400 0.088 0.000 0.759 100 E CB 2.994 32.728 29.700 0.056 0.000 1.182 100 E HN 0.454 nan 8.360 nan 0.000 0.418 101 D N -0.056 120.411 120.400 0.112 0.000 2.661 101 D HA 0.320 4.960 4.640 0.000 0.000 0.228 101 D C -0.524 175.839 176.300 0.105 0.000 1.183 101 D CA -0.338 53.727 54.000 0.109 0.000 0.844 101 D CB 1.925 42.804 40.800 0.133 0.000 1.555 101 D HN 0.181 nan 8.370 nan 0.000 0.453 102 S N 0.610 116.364 115.700 0.090 0.000 2.666 102 S HA 0.132 4.602 4.470 0.000 0.000 0.239 102 S C 1.048 175.707 174.600 0.097 0.000 1.031 102 S CA -0.237 58.013 58.200 0.083 0.000 1.015 102 S CB 0.744 63.979 63.200 0.059 0.000 0.981 102 S HN 0.357 nan 8.310 nan 0.000 0.547 103 V N 2.194 122.177 119.914 0.115 0.000 2.581 103 V HA 0.261 4.381 4.120 0.000 0.000 0.240 103 V C 0.975 177.200 176.094 0.218 0.000 1.054 103 V CA 0.356 62.751 62.300 0.158 0.000 1.076 103 V CB -0.270 31.611 31.823 0.098 0.000 0.748 103 V HN 0.560 nan 8.190 nan 0.000 0.474 104 I N -0.744 119.925 120.570 0.165 0.000 2.754 104 I HA 0.424 4.594 4.170 0.000 0.000 0.285 104 I C 0.095 176.323 176.117 0.185 0.000 1.166 104 I CA 0.695 62.105 61.300 0.184 0.000 1.417 104 I CB 0.740 38.846 38.000 0.176 0.000 1.382 104 I HN 0.098 nan 8.210 nan 0.000 0.588 105 S N 4.132 119.942 115.700 0.184 0.000 2.599 105 S HA 0.578 5.048 4.470 0.000 0.000 0.287 105 S C 0.195 174.840 174.600 0.076 0.000 1.105 105 S CA -0.939 57.340 58.200 0.131 0.000 0.899 105 S CB 1.731 65.005 63.200 0.123 0.000 1.100 105 S HN 0.717 nan 8.310 nan 0.000 0.482 106 L N 2.446 123.701 121.223 0.053 0.000 2.653 106 L HA 0.322 4.663 4.340 0.000 0.000 0.231 106 L C 0.197 177.072 176.870 0.008 0.000 1.153 106 L CA -0.066 54.777 54.840 0.005 0.000 0.933 106 L CB -0.345 41.727 42.059 0.021 0.000 1.175 106 L HN 0.676 nan 8.230 nan 0.000 0.473 107 S N -2.179 113.539 115.700 0.030 0.000 2.615 107 S HA 0.816 5.286 4.470 0.000 0.000 0.269 107 S C -0.112 174.514 174.600 0.043 0.000 1.161 107 S CA -0.210 58.006 58.200 0.026 0.000 0.817 107 S CB 2.213 65.426 63.200 0.022 0.000 1.131 107 S HN 0.300 nan 8.310 nan 0.000 0.467 108 G N 1.271 110.093 108.800 0.036 0.000 2.488 108 G HA2 -0.137 3.823 3.960 0.000 0.000 0.237 108 G HA3 -0.137 3.823 3.960 0.000 0.000 0.237 108 G C -0.439 174.508 174.900 0.078 0.000 1.209 108 G CA 0.558 45.682 45.100 0.041 0.000 0.929 108 G HN 0.780 nan 8.290 nan 0.000 0.578 109 D N -0.291 120.173 120.400 0.106 0.000 2.417 109 D HA 0.157 4.797 4.640 0.000 0.000 0.207 109 D C 1.470 177.993 176.300 0.371 0.000 1.075 109 D CA 0.429 54.541 54.000 0.186 0.000 0.851 109 D CB -0.006 40.880 40.800 0.144 0.000 0.976 109 D HN 0.604 nan 8.370 nan 0.000 0.505 110 H N -0.206 118.948 119.070 0.141 0.000 2.538 110 H HA 0.147 4.703 4.556 0.000 0.000 0.286 110 H C 0.345 175.839 175.328 0.276 0.000 1.035 110 H CA -0.494 55.680 56.048 0.210 0.000 1.169 110 H CB 0.360 30.174 29.762 0.087 0.000 1.417 110 H HN 0.022 nan 8.280 nan 0.000 0.567 111 C N 2.317 121.784 119.300 0.278 0.000 2.648 111 C HA 0.060 4.520 4.460 0.000 0.000 0.415 111 C C 2.056 177.021 174.990 -0.042 0.000 1.366 111 C CA -0.350 58.725 59.018 0.095 0.000 1.756 111 C CB -1.379 26.383 27.740 0.035 0.000 2.549 111 C HN 0.669 nan 8.230 nan 0.000 0.597 112 I N 4.647 125.154 120.570 -0.105 0.000 3.860 112 I HA 0.311 4.481 4.170 0.000 0.000 0.319 112 I C 0.627 176.563 176.117 -0.302 0.000 1.279 112 I CA -0.093 61.047 61.300 -0.267 0.000 1.220 112 I CB -0.373 37.499 38.000 -0.213 0.000 1.027 112 I HN 0.490 nan 8.210 nan 0.000 0.428 113 I N 3.740 124.169 120.570 -0.236 0.000 2.752 113 I HA 0.066 4.236 4.170 0.000 0.000 0.289 113 I C 1.504 177.513 176.117 -0.180 0.000 1.197 113 I CA 1.444 62.619 61.300 -0.209 0.000 1.432 113 I CB 0.256 38.169 38.000 -0.144 0.000 1.359 113 I HN 0.583 nan 8.210 nan 0.000 0.571 114 G N 5.198 113.902 108.800 -0.160 0.000 2.179 114 G HA2 -0.239 3.722 3.960 0.000 0.000 0.260 114 G HA3 -0.239 3.722 3.960 0.000 0.000 0.260 114 G C 0.394 175.213 174.900 -0.135 0.000 0.977 114 G CA -0.179 44.848 45.100 -0.122 0.000 0.641 114 G HN 0.637 nan 8.290 nan 0.000 0.533 115 R N -0.577 119.803 120.500 -0.200 0.000 2.843 115 R HA 0.701 5.041 4.340 0.000 0.000 0.232 115 R C -0.559 175.659 176.300 -0.136 0.000 1.305 115 R CA -0.367 55.610 56.100 -0.205 0.000 1.096 115 R CB 0.685 30.751 30.300 -0.391 0.000 1.455 115 R HN 0.113 nan 8.270 nan 0.000 0.520 116 T N 1.750 116.254 114.554 -0.083 0.000 2.779 116 T HA 0.276 4.626 4.350 0.000 0.000 0.280 116 T C -0.786 173.906 174.700 -0.014 0.000 0.987 116 T CA -0.600 61.477 62.100 -0.039 0.000 0.966 116 T CB 1.028 69.887 68.868 -0.015 0.000 0.933 116 T HN 0.151 nan 8.240 nan 0.000 0.442 117 L N 5.386 126.591 121.223 -0.029 0.000 2.290 117 L HA 0.601 4.941 4.340 0.000 0.000 0.284 117 L C -0.875 175.973 176.870 -0.037 0.000 1.078 117 L CA -0.068 54.745 54.840 -0.044 0.000 0.815 117 L CB 0.602 42.656 42.059 -0.008 0.000 1.162 117 L HN 0.425 nan 8.230 nan 0.000 0.435 118 V N 5.954 125.856 119.914 -0.020 0.000 2.487 118 V HA 0.440 4.560 4.120 0.000 0.000 0.298 118 V C -0.520 175.609 176.094 0.058 0.000 1.028 118 V CA -0.777 61.501 62.300 -0.037 0.000 0.860 118 V CB 1.937 33.672 31.823 -0.147 0.000 0.991 118 V HN 0.545 nan 8.190 nan 0.000 0.427 119 V N 5.384 125.338 119.914 0.066 0.000 2.427 119 V HA 0.543 4.663 4.120 0.000 0.000 0.286 119 V C -0.197 175.926 176.094 0.048 0.000 1.034 119 V CA -0.135 62.273 62.300 0.180 0.000 0.893 119 V CB 1.154 33.084 31.823 0.178 0.000 0.982 119 V HN 0.893 nan 8.190 nan 0.000 0.452 120 H N 3.510 122.676 119.070 0.160 0.000 2.559 120 H HA 0.298 4.854 4.556 0.000 0.000 0.343 120 H C 0.654 176.127 175.328 0.242 0.000 1.209 120 H CA 0.046 56.208 56.048 0.190 0.000 1.287 120 H CB 1.974 31.885 29.762 0.248 0.000 1.650 120 H HN 0.835 nan 8.280 nan 0.000 0.567 121 E N 1.054 121.463 120.200 0.349 0.000 2.051 121 E HA -0.100 4.250 4.350 0.000 0.000 0.192 121 E C -0.330 176.464 176.600 0.323 0.000 0.991 121 E CA 1.212 57.784 56.400 0.286 0.000 0.799 121 E CB 0.354 30.169 29.700 0.193 0.000 0.748 121 E HN 0.413 nan 8.360 nan 0.000 0.449 122 K N -0.554 119.984 120.400 0.230 0.000 2.313 122 K HA 0.561 4.881 4.320 0.000 0.000 0.235 122 K C -0.818 175.813 176.600 0.052 0.000 1.035 122 K CA -0.613 55.723 56.287 0.081 0.000 0.868 122 K CB 1.575 34.118 32.500 0.071 0.000 1.232 122 K HN 0.071 nan 8.250 nan 0.000 0.459 123 A N 1.214 124.019 122.820 -0.026 0.000 2.498 123 A HA -0.007 4.313 4.320 0.000 0.000 0.239 123 A C -0.301 177.328 177.584 0.075 0.000 1.068 123 A CA 0.141 52.181 52.037 0.005 0.000 0.766 123 A CB -0.057 18.931 19.000 -0.020 0.000 1.003 123 A HN 0.670 nan 8.150 nan 0.000 0.497 124 D N 1.197 121.673 120.400 0.126 0.000 2.312 124 D HA 0.180 4.820 4.640 0.000 0.000 0.252 124 D C 0.324 176.717 176.300 0.156 0.000 1.150 124 D CA -0.244 53.875 54.000 0.198 0.000 0.870 124 D CB 1.045 42.058 40.800 0.355 0.000 1.153 124 D HN 0.525 nan 8.370 nan 0.000 0.457 125 D N 3.804 124.287 120.400 0.137 0.000 2.328 125 D HA -0.037 4.603 4.640 0.000 0.000 0.226 125 D C 1.141 177.505 176.300 0.107 0.000 1.066 125 D CA -0.119 53.938 54.000 0.095 0.000 0.861 125 D CB -0.547 40.290 40.800 0.062 0.000 0.912 125 D HN 0.556 nan 8.370 nan 0.000 0.521 126 L N -1.419 119.907 121.223 0.171 0.000 4.291 126 L HA -0.230 4.110 4.340 0.000 0.000 0.413 126 L C 1.342 178.215 176.870 0.006 0.000 1.162 126 L CA 0.186 55.066 54.840 0.065 0.000 0.961 126 L CB -2.145 39.926 42.059 0.020 0.000 2.095 126 L HN 0.423 nan 8.230 nan 0.000 0.838 127 G N -0.209 108.690 108.800 0.164 0.000 2.148 127 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 127 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 127 G C 0.475 175.395 174.900 0.034 0.000 0.981 127 G CA 0.725 45.900 45.100 0.124 0.000 0.670 127 G HN 0.526 nan 8.290 nan 0.000 0.528 128 K N 0.124 120.543 120.400 0.030 0.000 2.699 128 K HA 0.416 4.736 4.320 0.000 0.000 0.210 128 K C 1.889 178.498 176.600 0.016 0.000 1.076 128 K CA 0.243 56.537 56.287 0.012 0.000 1.109 128 K CB 0.694 33.197 32.500 0.004 0.000 0.862 128 K HN 0.238 nan 8.250 nan 0.000 0.470 129 G N 0.163 108.976 108.800 0.022 0.000 2.683 129 G HA2 0.083 4.043 3.960 0.000 0.000 0.213 129 G HA3 0.083 4.043 3.960 0.000 0.000 0.213 129 G C 1.022 175.927 174.900 0.008 0.000 1.142 129 G CA 0.428 45.538 45.100 0.017 0.000 0.793 129 G HN 0.440 nan 8.290 nan 0.000 0.534 130 G N -0.261 108.542 108.800 0.006 0.000 2.176 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 130 G C 0.099 174.999 174.900 -0.000 0.000 0.979 130 G CA 0.466 45.567 45.100 0.002 0.000 0.641 130 G HN 1.034 nan 8.290 nan 0.000 0.530 131 N N -1.172 117.528 118.700 -0.001 0.000 2.577 131 N HA 0.579 5.319 4.740 0.000 0.000 0.285 131 N C 0.594 176.100 175.510 -0.007 0.000 1.309 131 N CA -0.291 52.757 53.050 -0.004 0.000 0.798 131 N CB 0.843 39.327 38.487 -0.004 0.000 1.463 131 N HN 0.033 nan 8.380 nan 0.000 0.518 132 E N -0.534 119.661 120.200 -0.009 0.000 2.106 132 E HA -0.241 4.109 4.350 0.000 0.000 0.192 132 E C 0.875 177.461 176.600 -0.023 0.000 0.984 132 E CA 0.980 57.373 56.400 -0.013 0.000 0.806 132 E CB 0.089 29.783 29.700 -0.011 0.000 0.750 132 E HN 0.654 nan 8.360 nan 0.000 0.458 133 E N 0.379 120.562 120.200 -0.028 0.000 2.160 133 E HA -0.156 4.194 4.350 0.000 0.000 0.195 133 E C 1.881 178.439 176.600 -0.069 0.000 0.991 133 E CA 1.211 57.582 56.400 -0.049 0.000 0.810 133 E CB -0.375 29.302 29.700 -0.037 0.000 0.742 133 E HN 0.134 nan 8.360 nan 0.000 0.466 134 S N -1.094 114.584 115.700 -0.037 0.000 2.383 134 S HA -0.131 4.339 4.470 0.000 0.000 0.227 134 S C 1.884 176.487 174.600 0.005 0.000 1.026 134 S CA 1.832 60.020 58.200 -0.019 0.000 0.981 134 S CB -0.574 62.633 63.200 0.012 0.000 0.818 134 S HN 0.581 nan 8.310 nan 0.000 0.472 135 T N -1.609 112.944 114.554 -0.001 0.000 3.160 135 T HA 0.230 4.580 4.350 0.000 0.000 0.257 135 T C 1.357 176.073 174.700 0.026 0.000 1.147 135 T CA 0.334 62.444 62.100 0.017 0.000 1.064 135 T CB -0.022 68.845 68.868 -0.002 0.000 0.949 135 T HN 0.386 nan 8.240 nan 0.000 0.526 136 K N 0.666 121.039 120.400 -0.045 0.000 2.362 136 K HA 0.124 4.444 4.320 0.000 0.000 0.203 136 K C 2.168 178.551 176.600 -0.361 0.000 1.198 136 K CA 1.103 57.348 56.287 -0.069 0.000 0.908 136 K CB 0.420 32.860 32.500 -0.100 0.000 1.236 136 K HN 0.425 nan 8.250 nan 0.000 0.487 137 T N -2.930 111.317 114.554 -0.512 0.000 3.043 137 T HA 0.217 4.567 4.350 0.000 0.000 0.272 137 T C 1.204 175.429 174.700 -0.793 0.000 0.990 137 T CA 0.587 62.213 62.100 -0.789 0.000 0.897 137 T CB 0.925 69.528 68.868 -0.441 0.000 1.111 137 T HN 0.331 nan 8.240 nan 0.000 0.529 138 G N 2.700 111.106 108.800 -0.657 0.000 2.153 138 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 138 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 138 G C 0.371 175.220 174.900 -0.086 0.000 0.994 138 G CA 0.109 45.051 45.100 -0.263 0.000 0.698 138 G HN 0.684 nan 8.290 nan 0.000 0.521 139 N N -2.089 116.543 118.700 -0.113 0.000 2.721 139 N HA -0.280 4.460 4.740 0.000 0.000 0.249 139 N C 1.362 176.872 175.510 0.000 0.000 1.072 139 N CA 1.409 54.434 53.050 -0.040 0.000 0.710 139 N CB -1.295 37.187 38.487 -0.009 0.000 0.993 139 N HN 1.516 nan 8.380 nan 0.000 0.547 140 A N -0.285 122.524 122.820 -0.018 0.000 2.208 140 A HA 0.439 4.759 4.320 0.000 0.000 0.209 140 A C 1.588 179.265 177.584 0.154 0.000 1.161 140 A CA 1.538 53.611 52.037 0.059 0.000 0.782 140 A CB -0.086 18.943 19.000 0.049 0.000 0.816 140 A HN 1.101 nan 8.150 nan 0.000 0.477 141 G N -0.630 108.251 108.800 0.135 0.000 2.539 141 G HA2 -0.196 3.765 3.960 0.000 0.000 0.256 141 G HA3 -0.196 3.765 3.960 0.000 0.000 0.256 141 G C 0.316 175.421 174.900 0.343 0.000 1.233 141 G CA -0.113 45.102 45.100 0.192 0.000 0.936 141 G HN 0.831 nan 8.290 nan 0.000 0.571 142 S N 0.568 116.407 115.700 0.232 0.000 2.576 142 S HA 0.376 4.846 4.470 0.000 0.000 0.272 142 S C 0.926 175.583 174.600 0.096 0.000 1.352 142 S CA 0.075 58.371 58.200 0.160 0.000 1.021 142 S CB 0.284 63.536 63.200 0.088 0.000 0.887 142 S HN 0.612 nan 8.310 nan 0.000 0.542 143 R N 2.384 122.849 120.500 -0.059 0.000 2.196 143 R HA 0.254 4.594 4.340 0.000 0.000 0.340 143 R C 0.616 176.833 176.300 -0.137 0.000 1.043 143 R CA -0.229 55.714 56.100 -0.262 0.000 0.883 143 R CB 0.256 30.399 30.300 -0.262 0.000 1.078 143 R HN 0.584 nan 8.270 nan 0.000 0.462 144 L N 1.448 122.596 121.223 -0.124 0.000 2.127 144 L HA 0.208 4.548 4.340 0.000 0.000 0.203 144 L C 0.848 177.673 176.870 -0.075 0.000 1.080 144 L CA 0.648 55.445 54.840 -0.071 0.000 0.768 144 L CB 0.056 42.079 42.059 -0.061 0.000 0.924 144 L HN 0.627 nan 8.230 nan 0.000 0.444 145 A N -1.267 121.500 122.820 -0.087 0.000 2.606 145 A HA 0.623 4.943 4.320 0.000 0.000 0.293 145 A C -1.112 176.430 177.584 -0.070 0.000 1.082 145 A CA -0.498 51.500 52.037 -0.065 0.000 0.685 145 A CB 1.347 20.321 19.000 -0.044 0.000 1.284 145 A HN 0.290 nan 8.150 nan 0.000 0.408 146 C N -1.161 118.105 119.300 -0.056 0.000 3.314 146 C HA 1.064 5.524 4.460 0.000 0.000 0.344 146 C C 0.070 175.042 174.990 -0.030 0.000 1.461 146 C CA -0.123 58.862 59.018 -0.053 0.000 1.249 146 C CB 1.185 28.868 27.740 -0.096 0.000 1.632 146 C HN 2.526 nan 8.230 nan 0.000 0.452 147 G N -0.205 108.580 108.800 -0.024 0.000 2.616 147 G HA2 0.585 4.545 3.960 0.000 0.000 0.294 147 G HA3 0.585 4.545 3.960 0.000 0.000 0.294 147 G C -1.585 173.301 174.900 -0.024 0.000 1.489 147 G CA -0.393 44.697 45.100 -0.017 0.000 0.836 147 G HN 1.336 nan 8.290 nan 0.000 0.527 148 V N 1.731 121.627 119.914 -0.030 0.000 2.614 148 V HA 0.255 4.375 4.120 0.000 0.000 0.291 148 V C 0.728 176.785 176.094 -0.061 0.000 1.049 148 V CA -0.191 62.081 62.300 -0.048 0.000 1.038 148 V CB 1.151 32.948 31.823 -0.043 0.000 0.980 148 V HN 0.545 nan 8.190 nan 0.000 0.481 149 I N 4.362 124.866 120.570 -0.110 0.000 2.379 149 I HA 0.439 4.609 4.170 0.000 0.000 0.290 149 I C 0.950 176.975 176.117 -0.153 0.000 1.063 149 I CA 0.567 61.765 61.300 -0.171 0.000 1.351 149 I CB 0.680 38.467 38.000 -0.354 0.000 1.410 149 I HN 0.756 nan 8.210 nan 0.000 0.505 150 G N 6.494 115.231 108.800 -0.106 0.000 2.473 150 G HA2 0.674 4.635 3.960 0.000 0.000 0.321 150 G HA3 0.674 4.635 3.960 0.000 0.000 0.321 150 G C -0.481 174.379 174.900 -0.067 0.000 1.200 150 G CA -0.828 44.226 45.100 -0.077 0.000 0.963 150 G HN 0.465 nan 8.290 nan 0.000 0.483 151 I N 1.039 121.579 120.570 -0.050 0.000 2.648 151 I HA 0.351 4.521 4.170 0.000 0.000 0.284 151 I C 0.880 176.991 176.117 -0.010 0.000 1.153 151 I CA 0.178 61.460 61.300 -0.030 0.000 1.426 151 I CB 1.086 39.072 38.000 -0.023 0.000 1.381 151 I HN 0.509 nan 8.210 nan 0.000 0.571 152 A N 6.067 128.891 122.820 0.007 0.000 2.386 152 A HA 0.510 4.830 4.320 0.000 0.000 0.308 152 A C -0.442 177.159 177.584 0.028 0.000 1.128 152 A CA -0.607 51.441 52.037 0.018 0.000 0.789 152 A CB 1.491 20.507 19.000 0.027 0.000 1.325 152 A HN 0.719 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481