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 1uxl_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH 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 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.073 52.037 0.059 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 T N 2.422 117.018 114.554 0.071 0.000 2.856 2 T HA 0.545 4.895 4.350 0.000 0.000 0.292 2 T C -0.074 174.684 174.700 0.097 0.000 0.980 2 T CA 0.153 62.293 62.100 0.067 0.000 1.091 2 T CB 0.552 69.452 68.868 0.053 0.000 0.936 2 T HN 0.561 nan 8.240 nan 0.000 0.503 3 K N 1.107 121.559 120.400 0.087 0.000 2.426 3 K HA 0.796 5.116 4.320 0.000 0.000 0.251 3 K C -0.911 175.735 176.600 0.077 0.000 0.941 3 K CA -0.763 55.593 56.287 0.115 0.000 0.808 3 K CB 2.366 34.935 32.500 0.115 0.000 1.265 3 K HN 0.671 nan 8.250 nan 0.000 0.432 4 A N 1.153 124.040 122.820 0.112 0.000 2.569 4 A HA 0.860 5.180 4.320 0.000 0.000 0.290 4 A C -1.665 176.016 177.584 0.161 0.000 1.136 4 A CA -0.736 51.335 52.037 0.056 0.000 0.710 4 A CB 1.968 20.893 19.000 -0.124 0.000 1.303 4 A HN 0.411 nan 8.150 nan 0.000 0.413 5 V N -0.881 119.096 119.914 0.104 0.000 3.147 5 V HA 0.708 4.828 4.120 0.000 0.000 0.306 5 V C -1.464 174.696 176.094 0.110 0.000 1.209 5 V CA -0.261 62.106 62.300 0.111 0.000 1.023 5 V CB 1.878 33.707 31.823 0.009 0.000 1.059 5 V HN 1.745 nan 8.190 nan 0.000 0.435 6 C N 4.951 124.324 119.300 0.122 0.000 2.551 6 C HA 0.761 5.221 4.460 0.000 0.000 0.332 6 C C -0.955 174.059 174.990 0.040 0.000 1.139 6 C CA -0.338 58.734 59.018 0.090 0.000 1.328 6 C CB 0.847 28.694 27.740 0.178 0.000 1.903 6 C HN 0.811 nan 8.230 nan 0.000 0.459 7 V N 7.437 127.360 119.914 0.015 0.000 2.364 7 V HA 0.375 4.495 4.120 0.000 0.000 0.272 7 V C 0.063 176.158 176.094 0.002 0.000 1.036 7 V CA -0.149 62.151 62.300 0.001 0.000 0.880 7 V CB 1.168 32.986 31.823 -0.008 0.000 0.991 7 V HN 0.744 nan 8.190 nan 0.000 0.460 8 L N 6.443 127.669 121.223 0.004 0.000 2.276 8 L HA 0.587 4.927 4.340 0.000 0.000 0.286 8 L C 0.143 177.004 176.870 -0.015 0.000 1.061 8 L CA -0.136 54.705 54.840 0.001 0.000 0.807 8 L CB 0.856 42.927 42.059 0.020 0.000 1.177 8 L HN 0.570 nan 8.230 nan 0.000 0.429 9 K N 1.743 122.129 120.400 -0.023 0.000 2.512 9 K HA 0.833 5.153 4.320 0.000 0.000 0.263 9 K C -0.418 176.162 176.600 -0.035 0.000 0.966 9 K CA -0.824 55.447 56.287 -0.027 0.000 0.851 9 K CB 2.710 35.196 32.500 -0.023 0.000 1.395 9 K HN 0.696 nan 8.250 nan 0.000 0.440 10 G N -0.184 108.596 108.800 -0.034 0.000 2.815 10 G HA2 0.155 4.115 3.960 0.000 0.000 0.305 10 G HA3 0.155 4.115 3.960 0.000 0.000 0.305 10 G C -0.704 174.179 174.900 -0.028 0.000 1.277 10 G CA -0.390 44.688 45.100 -0.037 0.000 0.795 10 G HN 0.491 nan 8.290 nan 0.000 0.528 11 D N -0.318 120.066 120.400 -0.026 0.000 2.323 11 D HA 0.147 4.787 4.640 0.000 0.000 0.209 11 D C 1.522 177.812 176.300 -0.017 0.000 0.973 11 D CA 1.011 55.000 54.000 -0.019 0.000 0.874 11 D CB 0.505 41.295 40.800 -0.016 0.000 0.930 11 D HN 0.420 nan 8.370 nan 0.000 0.521 12 G N 0.936 109.723 108.800 -0.020 0.000 2.736 12 G HA2 0.306 4.266 3.960 0.000 0.000 0.229 12 G HA3 0.306 4.266 3.960 0.000 0.000 0.229 12 G C -1.706 173.180 174.900 -0.023 0.000 1.380 12 G CA -0.535 44.554 45.100 -0.019 0.000 1.040 12 G HN -0.090 nan 8.290 nan 0.000 0.568 13 P HA 0.144 nan 4.420 nan 0.000 0.249 13 P C 0.053 177.330 177.300 -0.038 0.000 1.229 13 P CA -0.066 63.018 63.100 -0.027 0.000 0.788 13 P CB 0.244 31.930 31.700 -0.024 0.000 1.072 14 V N 2.971 122.857 119.914 -0.047 0.000 2.470 14 V HA 0.122 4.242 4.120 0.000 0.000 0.276 14 V C 0.586 176.651 176.094 -0.048 0.000 1.040 14 V CA 0.268 62.531 62.300 -0.062 0.000 1.008 14 V CB 0.185 31.958 31.823 -0.083 0.000 0.990 14 V HN 0.287 nan 8.190 nan 0.000 0.477 15 Q N 3.952 123.725 119.800 -0.045 0.000 2.418 15 Q HA 0.854 5.194 4.340 0.000 0.000 0.282 15 Q C -0.503 175.477 176.000 -0.034 0.000 1.044 15 Q CA -0.933 54.850 55.803 -0.034 0.000 0.813 15 Q CB 2.938 31.659 28.738 -0.028 0.000 1.428 15 Q HN 0.769 nan 8.270 nan 0.000 0.402 16 G N 0.795 109.581 108.800 -0.025 0.000 2.523 16 G HA2 0.561 4.521 3.960 0.000 0.000 0.291 16 G HA3 0.561 4.521 3.960 0.000 0.000 0.291 16 G C -1.789 173.097 174.900 -0.024 0.000 1.450 16 G CA -0.823 44.261 45.100 -0.028 0.000 0.790 16 G HN 0.540 nan 8.290 nan 0.000 0.496 17 I N 0.879 121.424 120.570 -0.042 0.000 2.466 17 I HA 0.436 4.606 4.170 0.000 0.000 0.289 17 I C -0.858 175.191 176.117 -0.113 0.000 1.026 17 I CA -0.834 60.430 61.300 -0.060 0.000 1.078 17 I CB 2.028 39.988 38.000 -0.067 0.000 1.249 17 I HN 0.156 nan 8.210 nan 0.000 0.429 18 I N 5.177 125.678 120.570 -0.115 0.000 2.465 18 I HA 0.361 4.531 4.170 0.000 0.000 0.291 18 I C -0.450 175.428 176.117 -0.398 0.000 1.014 18 I CA -0.693 60.459 61.300 -0.246 0.000 1.093 18 I CB 1.633 39.575 38.000 -0.098 0.000 1.267 18 I HN 0.577 nan 8.210 nan 0.000 0.431 19 N N 5.567 123.790 118.700 -0.794 0.000 2.456 19 N HA 0.668 5.408 4.740 0.000 0.000 0.296 19 N C -1.324 173.605 175.510 -0.968 0.000 1.102 19 N CA -0.318 52.165 53.050 -0.946 0.000 0.924 19 N CB 1.459 38.870 38.487 -1.793 0.000 1.186 19 N HN 0.228 nan 8.380 nan 0.000 0.492 20 F N 0.116 119.869 119.950 -0.328 0.000 2.540 20 F HA 0.438 4.965 4.527 0.000 0.000 0.317 20 F C 0.054 175.925 175.800 0.117 0.000 1.104 20 F CA -0.763 57.220 58.000 -0.028 0.000 0.913 20 F CB 1.921 40.921 39.000 0.000 0.000 1.170 20 F HN 0.356 nan 8.300 nan 0.000 0.450 21 E N 2.413 122.889 120.200 0.461 0.000 2.290 21 E HA 0.325 4.675 4.350 0.000 0.000 0.274 21 E C -1.766 174.989 176.600 0.258 0.000 0.889 21 E CA -0.682 55.939 56.400 0.369 0.000 0.760 21 E CB 1.996 31.969 29.700 0.455 0.000 1.206 21 E HN 0.738 nan 8.360 nan 0.000 0.419 22 Q N 4.499 124.407 119.800 0.181 0.000 2.397 22 Q HA 0.250 4.590 4.340 0.000 0.000 0.260 22 Q C -0.115 175.942 176.000 0.095 0.000 1.002 22 Q CA -0.344 55.539 55.803 0.132 0.000 0.716 22 Q CB 1.117 29.928 28.738 0.121 0.000 1.258 22 Q HN 0.565 nan 8.270 nan 0.000 0.477 23 K N 1.234 121.681 120.400 0.078 0.000 2.057 23 K HA -0.045 4.275 4.320 0.000 0.000 0.207 23 K C 0.016 176.644 176.600 0.046 0.000 1.049 23 K CA 1.060 57.380 56.287 0.056 0.000 0.931 23 K CB 0.350 32.875 32.500 0.041 0.000 0.714 23 K HN 0.488 nan 8.250 nan 0.000 0.440 24 E N -0.551 119.676 120.200 0.046 0.000 2.266 24 E HA 0.079 4.429 4.350 0.000 0.000 0.268 24 E C 0.314 176.938 176.600 0.039 0.000 0.879 24 E CA -0.151 56.271 56.400 0.037 0.000 0.762 24 E CB 1.972 31.689 29.700 0.030 0.000 1.199 24 E HN 0.031 nan 8.360 nan 0.000 0.422 25 S N 1.418 117.137 115.700 0.032 0.000 2.442 25 S HA -0.170 4.300 4.470 0.000 0.000 0.236 25 S C 0.923 175.539 174.600 0.027 0.000 1.007 25 S CA 1.154 59.371 58.200 0.029 0.000 0.965 25 S CB -0.235 62.977 63.200 0.020 0.000 0.773 25 S HN 0.536 nan 8.310 nan 0.000 0.504 26 N N 1.390 120.104 118.700 0.023 0.000 2.273 26 N HA 0.312 5.052 4.740 0.000 0.000 0.231 26 N C 0.235 175.762 175.510 0.028 0.000 1.134 26 N CA 0.098 53.159 53.050 0.019 0.000 0.856 26 N CB 0.135 38.627 38.487 0.009 0.000 1.068 26 N HN 0.422 nan 8.380 nan 0.000 0.510 27 G N 0.483 109.306 108.800 0.038 0.000 2.644 27 G HA2 0.615 4.575 3.960 0.000 0.000 0.307 27 G HA3 0.615 4.575 3.960 0.000 0.000 0.307 27 G C -2.939 171.997 174.900 0.061 0.000 1.250 27 G CA -1.532 43.595 45.100 0.044 0.000 0.996 27 G HN 0.009 nan 8.290 nan 0.000 0.489 28 P HA 0.297 nan 4.420 nan 0.000 0.272 28 P C -0.601 176.764 177.300 0.108 0.000 1.240 28 P CA -0.293 62.857 63.100 0.083 0.000 0.791 28 P CB 1.329 33.071 31.700 0.070 0.000 0.978 29 V N 1.745 121.744 119.914 0.140 0.000 2.384 29 V HA 0.268 4.388 4.120 0.000 0.000 0.287 29 V C 0.646 176.864 176.094 0.206 0.000 1.020 29 V CA -0.689 61.727 62.300 0.193 0.000 0.850 29 V CB 1.036 33.004 31.823 0.243 0.000 0.987 29 V HN 0.500 nan 8.190 nan 0.000 0.436 30 K N 3.915 124.454 120.400 0.230 0.000 2.276 30 K HA 0.582 4.902 4.320 0.000 0.000 0.283 30 K C -1.184 175.637 176.600 0.368 0.000 1.044 30 K CA -0.294 56.144 56.287 0.251 0.000 0.944 30 K CB 1.209 33.818 32.500 0.182 0.000 1.012 30 K HN 0.504 nan 8.250 nan 0.000 0.472 31 V N 5.920 125.998 119.914 0.273 0.000 2.483 31 V HA 0.539 4.659 4.120 0.000 0.000 0.297 31 V C -1.173 175.038 176.094 0.194 0.000 1.027 31 V CA -0.614 61.703 62.300 0.029 0.000 0.855 31 V CB 0.510 32.295 31.823 -0.064 0.000 0.995 31 V HN 0.968 nan 8.190 nan 0.000 0.424 32 W N 3.613 124.795 121.300 -0.196 0.000 3.137 32 W HA 0.935 5.595 4.660 0.000 0.000 0.324 32 W C -0.149 176.301 176.519 -0.115 0.000 1.253 32 W CA -0.062 57.209 57.345 -0.123 0.000 1.183 32 W CB 1.283 30.697 29.460 -0.077 0.000 1.424 32 W HN 0.984 nan 8.180 nan 0.000 0.566 33 G N 0.821 109.605 108.800 -0.027 0.000 2.404 33 G HA2 0.546 4.506 3.960 0.000 0.000 0.253 33 G HA3 0.546 4.506 3.960 0.000 0.000 0.253 33 G C -1.107 173.766 174.900 -0.044 0.000 1.253 33 G CA -0.185 44.843 45.100 -0.119 0.000 0.917 33 G HN 1.743 nan 8.290 nan 0.000 0.480 34 S N -1.192 114.469 115.700 -0.065 0.000 2.537 34 S HA 0.789 5.259 4.470 0.000 0.000 0.270 34 S C -1.239 173.322 174.600 -0.065 0.000 1.142 34 S CA -0.764 57.402 58.200 -0.058 0.000 0.870 34 S CB 1.797 64.980 63.200 -0.028 0.000 1.112 34 S HN 1.025 nan 8.310 nan 0.000 0.466 35 I N 2.344 122.867 120.570 -0.078 0.000 2.498 35 I HA 0.502 4.672 4.170 0.000 0.000 0.290 35 I C -0.223 175.850 176.117 -0.073 0.000 1.032 35 I CA -0.750 60.505 61.300 -0.076 0.000 1.073 35 I CB 2.210 40.150 38.000 -0.101 0.000 1.251 35 I HN 0.855 nan 8.210 nan 0.000 0.426 36 K N 3.206 123.569 120.400 -0.062 0.000 2.306 36 K HA 0.822 5.142 4.320 0.000 0.000 0.236 36 K C 0.565 177.126 176.600 -0.065 0.000 1.013 36 K CA -0.369 55.884 56.287 -0.056 0.000 0.857 36 K CB 1.996 34.474 32.500 -0.037 0.000 1.214 36 K HN 0.741 nan 8.250 nan 0.000 0.449 37 G N 0.084 108.850 108.800 -0.057 0.000 2.176 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 37 G C -0.193 174.659 174.900 -0.081 0.000 0.979 37 G CA 0.203 45.269 45.100 -0.057 0.000 0.641 37 G HN 0.378 nan 8.290 nan 0.000 0.530 38 L N 1.376 122.528 121.223 -0.118 0.000 2.439 38 L HA 0.626 4.966 4.340 0.000 0.000 0.259 38 L C 1.478 178.323 176.870 -0.042 0.000 1.129 38 L CA -0.267 54.459 54.840 -0.190 0.000 0.803 38 L CB 1.068 42.890 42.059 -0.395 0.000 1.161 38 L HN 0.326 nan 8.230 nan 0.000 0.462 39 T N -2.101 112.487 114.554 0.057 0.000 2.910 39 T HA 0.162 4.512 4.350 0.000 0.000 0.293 39 T C -0.035 174.790 174.700 0.208 0.000 1.015 39 T CA -0.819 61.360 62.100 0.131 0.000 1.094 39 T CB 1.063 70.020 68.868 0.148 0.000 0.968 39 T HN 0.608 nan 8.240 nan 0.000 0.521 40 E N 0.831 121.096 120.200 0.108 0.000 2.502 40 E HA 0.377 4.727 4.350 0.000 0.000 0.261 40 E C 0.790 177.436 176.600 0.076 0.000 0.974 40 E CA 1.005 57.455 56.400 0.083 0.000 0.936 40 E CB -0.470 29.254 29.700 0.040 0.000 0.926 40 E HN 1.129 nan 8.360 nan 0.000 0.459 41 G N 2.393 111.226 108.800 0.054 0.000 2.352 41 G HA2 -0.131 3.829 3.960 0.000 0.000 0.324 41 G HA3 -0.131 3.829 3.960 0.000 0.000 0.324 41 G C -1.072 173.774 174.900 -0.090 0.000 1.249 41 G CA -0.593 44.488 45.100 -0.032 0.000 1.053 41 G HN 0.533 nan 8.290 nan 0.000 0.492 42 L N 1.211 122.305 121.223 -0.215 0.000 2.334 42 L HA 0.616 4.956 4.340 0.000 0.000 0.277 42 L C -0.047 176.530 176.870 -0.488 0.000 1.075 42 L CA -0.797 53.921 54.840 -0.203 0.000 0.804 42 L CB 1.327 43.325 42.059 -0.102 0.000 1.174 42 L HN 0.582 nan 8.230 nan 0.000 0.438 43 H N 1.493 120.571 119.070 0.013 0.000 2.877 43 H HA 0.201 4.757 4.556 0.000 0.000 0.347 43 H C -0.043 175.320 175.328 0.059 0.000 1.042 43 H CA -0.670 55.403 56.048 0.041 0.000 1.276 43 H CB 1.984 31.765 29.762 0.031 0.000 1.681 43 H HN 0.771 nan 8.280 nan 0.000 0.521 44 G N 1.682 110.577 108.800 0.157 0.000 2.414 44 G HA2 0.161 4.121 3.960 0.000 0.000 0.236 44 G HA3 0.161 4.121 3.960 0.000 0.000 0.236 44 G C -0.933 174.016 174.900 0.082 0.000 1.293 44 G CA 0.197 45.316 45.100 0.031 0.000 0.869 44 G HN 0.375 nan 8.290 nan 0.000 0.556 45 F N 2.194 121.977 119.950 -0.279 0.000 2.671 45 F HA 0.483 5.010 4.527 0.000 0.000 0.332 45 F C -0.349 175.400 175.800 -0.086 0.000 1.189 45 F CA -0.994 56.935 58.000 -0.118 0.000 0.988 45 F CB 1.213 40.213 39.000 0.001 0.000 1.258 45 F HN 0.621 nan 8.300 nan 0.000 0.471 46 H N 3.075 122.122 119.070 -0.039 0.000 2.895 46 H HA 0.635 5.191 4.556 0.000 0.000 0.373 46 H C -1.234 174.038 175.328 -0.093 0.000 1.174 46 H CA -1.454 54.537 56.048 -0.096 0.000 1.144 46 H CB 2.368 32.028 29.762 -0.170 0.000 1.793 46 H HN 0.232 nan 8.280 nan 0.000 0.551 47 V N 3.292 123.235 119.914 0.048 0.000 2.406 47 V HA 0.084 4.204 4.120 0.000 0.000 0.272 47 V C 0.277 176.399 176.094 0.046 0.000 1.043 47 V CA -0.328 61.995 62.300 0.039 0.000 0.915 47 V CB 0.188 32.023 31.823 0.019 0.000 0.988 47 V HN 0.721 nan 8.190 nan 0.000 0.466 48 H N 2.702 121.745 119.070 -0.045 0.000 2.495 48 H HA 0.225 4.781 4.556 0.000 0.000 0.350 48 H C 0.882 176.121 175.328 -0.148 0.000 1.202 48 H CA -0.398 55.625 56.048 -0.041 0.000 1.322 48 H CB 2.113 31.878 29.762 0.005 0.000 1.544 48 H HN 0.732 nan 8.280 nan 0.000 0.565 49 E N 1.450 121.552 120.200 -0.164 0.000 2.077 49 E HA -0.099 4.251 4.350 0.000 0.000 0.193 49 E C -0.461 175.780 176.600 -0.599 0.000 0.989 49 E CA 1.013 57.113 56.400 -0.500 0.000 0.800 49 E CB 0.268 29.423 29.700 -0.908 0.000 0.746 49 E HN 0.238 nan 8.360 nan 0.000 0.452 50 F N -0.675 119.280 119.950 0.007 0.000 2.443 50 F HA 0.421 4.948 4.527 0.000 0.000 0.335 50 F C 0.922 176.697 175.800 -0.042 0.000 1.104 50 F CA -0.864 57.119 58.000 -0.027 0.000 1.013 50 F CB 1.780 40.778 39.000 -0.002 0.000 1.136 50 F HN -0.141 nan 8.300 nan 0.000 0.470 51 G N 1.256 110.130 108.800 0.125 0.000 3.581 51 G HA2 0.093 4.053 3.960 0.000 0.000 0.255 51 G HA3 0.093 4.053 3.960 0.000 0.000 0.255 51 G C -0.754 174.173 174.900 0.047 0.000 1.121 51 G CA -0.119 45.003 45.100 0.038 0.000 1.739 51 G HN 0.496 nan 8.290 nan 0.000 0.646 52 D N 0.329 120.776 120.400 0.079 0.000 2.453 52 D HA 0.138 4.778 4.640 0.000 0.000 0.238 52 D C 0.140 176.452 176.300 0.021 0.000 1.088 52 D CA -0.671 53.352 54.000 0.037 0.000 0.854 52 D CB 1.129 41.946 40.800 0.028 0.000 1.076 52 D HN 0.102 nan 8.370 nan 0.000 0.533 53 N N 1.774 120.474 118.700 -0.000 0.000 2.273 53 N HA -0.023 4.717 4.740 0.000 0.000 0.231 53 N C 1.317 176.819 175.510 -0.013 0.000 1.134 53 N CA 0.236 53.280 53.050 -0.009 0.000 0.856 53 N CB 0.388 38.865 38.487 -0.016 0.000 1.068 53 N HN 0.363 nan 8.380 nan 0.000 0.510 54 T N -3.543 111.003 114.554 -0.013 0.000 2.881 54 T HA -0.022 4.328 4.350 0.000 0.000 0.270 54 T C 1.156 175.847 174.700 -0.014 0.000 1.068 54 T CA 0.977 63.067 62.100 -0.017 0.000 1.131 54 T CB -0.087 68.767 68.868 -0.022 0.000 0.871 54 T HN 0.136 nan 8.240 nan 0.000 0.479 55 A N 0.563 123.376 122.820 -0.012 0.000 2.793 55 A HA 0.742 5.062 4.320 0.000 0.000 0.301 55 A C 1.234 178.811 177.584 -0.011 0.000 1.172 55 A CA 0.019 52.051 52.037 -0.009 0.000 0.973 55 A CB -0.830 18.166 19.000 -0.005 0.000 1.164 55 A HN 1.131 nan 8.150 nan 0.000 0.542 56 G N -0.729 108.061 108.800 -0.016 0.000 2.552 56 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 56 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 56 G C 1.051 175.932 174.900 -0.031 0.000 1.234 56 G CA 0.017 45.103 45.100 -0.024 0.000 0.944 56 G HN 0.814 nan 8.290 nan 0.000 0.568 57 C N 0.394 119.664 119.300 -0.050 0.000 2.432 57 C HA 0.091 4.551 4.460 0.000 0.000 0.282 57 C C 3.155 178.108 174.990 -0.062 0.000 1.388 57 C CA 1.877 60.845 59.018 -0.083 0.000 1.777 57 C CB -1.654 26.009 27.740 -0.128 0.000 1.882 57 C HN 0.844 nan 8.230 nan 0.000 0.520 58 T N 1.570 116.109 114.554 -0.025 0.000 2.759 58 T HA -0.150 4.200 4.350 0.000 0.000 0.269 58 T C 1.797 176.521 174.700 0.040 0.000 1.042 58 T CA 1.998 64.104 62.100 0.009 0.000 1.140 58 T CB -0.355 68.521 68.868 0.013 0.000 0.864 58 T HN 0.764 nan 8.240 nan 0.000 0.455 59 S N 1.178 116.897 115.700 0.033 0.000 2.650 59 S HA 0.377 4.847 4.470 0.000 0.000 0.219 59 S C 1.983 176.660 174.600 0.128 0.000 0.960 59 S CA 0.284 58.518 58.200 0.057 0.000 0.925 59 S CB -0.247 62.963 63.200 0.017 0.000 0.775 59 S HN 0.484 nan 8.310 nan 0.000 0.525 60 A N 1.379 124.269 122.820 0.116 0.000 2.209 60 A HA 0.514 4.834 4.320 0.000 0.000 0.212 60 A C 1.575 179.344 177.584 0.309 0.000 1.158 60 A CA 0.533 52.672 52.037 0.170 0.000 0.742 60 A CB -1.234 17.778 19.000 0.020 0.000 0.790 60 A HN 1.314 nan 8.150 nan 0.000 0.472 61 G N -0.650 108.353 108.800 0.339 0.000 2.645 61 G HA2 -0.176 3.784 3.960 0.000 0.000 0.239 61 G HA3 -0.176 3.784 3.960 0.000 0.000 0.239 61 G C -2.469 172.622 174.900 0.318 0.000 1.331 61 G CA -0.190 45.125 45.100 0.357 0.000 0.890 61 G HN 0.473 nan 8.290 nan 0.000 0.572 62 P HA 0.276 nan 4.420 nan 0.000 0.293 62 P C -0.033 177.192 177.300 -0.125 0.000 1.304 62 P CA -0.490 62.640 63.100 0.051 0.000 0.767 62 P CB 0.258 31.915 31.700 -0.072 0.000 1.247 63 H N -1.158 117.586 119.070 -0.543 0.000 2.897 63 H HA 0.016 4.572 4.556 0.000 0.000 0.347 63 H C -0.033 175.047 175.328 -0.412 0.000 1.068 63 H CA -0.496 55.161 56.048 -0.652 0.000 1.426 63 H CB 0.001 29.344 29.762 -0.699 0.000 1.410 63 H HN 0.280 nan 8.280 nan 0.000 0.597 64 F N 3.409 123.176 119.950 -0.304 0.000 2.533 64 F HA 0.005 4.532 4.527 0.000 0.000 0.378 64 F C 0.181 175.839 175.800 -0.237 0.000 1.070 64 F CA -0.529 57.315 58.000 -0.260 0.000 1.172 64 F CB -0.090 38.791 39.000 -0.198 0.000 1.085 64 F HN 0.482 nan 8.300 nan 0.000 0.552 65 N N 7.799 126.162 118.700 -0.561 0.000 2.673 65 N HA 0.305 5.045 4.740 0.000 0.000 0.265 65 N C -2.177 173.059 175.510 -0.457 0.000 1.709 65 N CA -1.294 51.458 53.050 -0.497 0.000 0.792 65 N CB 0.620 38.873 38.487 -0.389 0.000 1.286 65 N HN 0.252 nan 8.380 nan 0.000 0.506 66 P HA -0.033 nan 4.420 nan 0.000 0.223 66 P C 0.705 177.892 177.300 -0.188 0.000 1.151 66 P CA 0.737 63.619 63.100 -0.364 0.000 0.787 66 P CB 0.540 32.005 31.700 -0.392 0.000 0.788 67 L N -0.886 120.211 121.223 -0.210 0.000 2.628 67 L HA 0.169 4.509 4.340 0.000 0.000 0.229 67 L C 0.276 177.106 176.870 -0.067 0.000 1.137 67 L CA -0.124 54.664 54.840 -0.087 0.000 0.909 67 L CB -0.667 41.358 42.059 -0.056 0.000 1.137 67 L HN -0.163 nan 8.230 nan 0.000 0.470 68 S N 1.422 117.072 115.700 -0.084 0.000 3.484 68 S HA -0.135 4.335 4.470 0.000 0.000 0.384 68 S C 0.248 174.838 174.600 -0.016 0.000 0.932 68 S CA 0.550 58.723 58.200 -0.044 0.000 1.293 68 S CB -1.072 62.108 63.200 -0.033 0.000 0.919 68 S HN 0.418 nan 8.310 nan 0.000 0.540 69 R N 0.689 121.194 120.500 0.010 0.000 2.923 69 R HA 0.574 4.914 4.340 0.000 0.000 0.252 69 R C 0.293 176.614 176.300 0.036 0.000 1.130 69 R CA -0.944 55.157 56.100 0.002 0.000 1.043 69 R CB 0.534 30.814 30.300 -0.034 0.000 1.205 69 R HN 0.125 nan 8.270 nan 0.000 0.495 70 K N 0.795 121.163 120.400 -0.053 0.000 2.090 70 K HA 0.185 4.505 4.320 0.000 0.000 0.250 70 K C 0.042 176.406 176.600 -0.392 0.000 1.004 70 K CA -0.658 55.568 56.287 -0.102 0.000 0.919 70 K CB 0.473 32.933 32.500 -0.066 0.000 1.045 70 K HN 0.517 nan 8.250 nan 0.000 0.471 71 H N -0.817 117.881 119.070 -0.621 0.000 2.871 71 H HA 0.313 4.869 4.556 0.000 0.000 0.355 71 H C 0.205 175.328 175.328 -0.342 0.000 1.092 71 H CA 1.379 56.966 56.048 -0.768 0.000 1.420 71 H CB 0.485 30.001 29.762 -0.409 0.000 1.400 71 H HN 0.705 nan 8.280 nan 0.000 0.604 72 G N 1.550 109.799 108.800 -0.919 0.000 2.682 72 G HA2 0.486 4.446 3.960 0.000 0.000 0.303 72 G HA3 0.486 4.446 3.960 0.000 0.000 0.303 72 G C -0.453 174.150 174.900 -0.495 0.000 1.341 72 G CA -0.486 44.305 45.100 -0.516 0.000 0.784 72 G HN 0.888 nan 8.290 nan 0.000 0.497 73 G N -0.849 107.826 108.800 -0.209 0.000 2.547 73 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 73 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 73 G C -0.984 173.876 174.900 -0.066 0.000 1.211 73 G CA -0.862 44.184 45.100 -0.091 0.000 0.950 73 G HN 0.357 nan 8.290 nan 0.000 0.504 74 P HA -0.027 nan 4.420 nan 0.000 0.218 74 P C 1.186 178.491 177.300 0.010 0.000 1.149 74 P CA 1.000 64.112 63.100 0.020 0.000 0.817 74 P CB 0.345 32.086 31.700 0.067 0.000 0.785 75 K N -0.445 119.959 120.400 0.006 0.000 2.418 75 K HA 0.054 4.374 4.320 0.000 0.000 0.195 75 K C 0.415 177.009 176.600 -0.010 0.000 1.035 75 K CA 0.237 56.527 56.287 0.005 0.000 1.003 75 K CB -0.464 32.042 32.500 0.009 0.000 0.793 75 K HN 0.128 nan 8.250 nan 0.000 0.494 76 D N 0.660 121.043 120.400 -0.029 0.000 2.345 76 D HA -0.035 4.605 4.640 0.000 0.000 0.247 76 D C 1.065 177.341 176.300 -0.040 0.000 1.108 76 D CA 0.045 54.020 54.000 -0.042 0.000 0.894 76 D CB 1.257 42.014 40.800 -0.071 0.000 1.203 76 D HN -0.037 nan 8.370 nan 0.000 0.430 77 E N 0.969 121.149 120.200 -0.033 0.000 2.072 77 E HA -0.162 4.188 4.350 0.000 0.000 0.191 77 E C 0.116 176.689 176.600 -0.044 0.000 0.985 77 E CA 0.765 57.148 56.400 -0.028 0.000 0.801 77 E CB 0.215 29.904 29.700 -0.019 0.000 0.750 77 E HN 0.398 nan 8.360 nan 0.000 0.452 78 E N 0.944 121.108 120.200 -0.060 0.000 1.996 78 E HA 0.150 4.500 4.350 0.000 0.000 0.280 78 E C -0.726 175.792 176.600 -0.136 0.000 1.092 78 E CA -0.185 56.166 56.400 -0.082 0.000 0.862 78 E CB 0.034 29.691 29.700 -0.072 0.000 1.066 78 E HN 0.103 nan 8.360 nan 0.000 0.396 79 R N 1.736 122.146 120.500 -0.150 0.000 2.712 79 R HA 0.411 4.751 4.340 0.000 0.000 0.272 79 R C -1.131 175.070 176.300 -0.165 0.000 1.032 79 R CA -0.807 55.155 56.100 -0.231 0.000 0.874 79 R CB 0.404 30.599 30.300 -0.175 0.000 1.256 79 R HN 0.413 nan 8.270 nan 0.000 0.468 80 H N 0.002 118.999 119.070 -0.122 0.000 2.615 80 H HA 0.130 4.686 4.556 0.000 0.000 0.363 80 H C 0.868 176.092 175.328 -0.173 0.000 1.148 80 H CA -0.438 55.528 56.048 -0.138 0.000 1.401 80 H CB 1.511 31.247 29.762 -0.043 0.000 1.461 80 H HN 0.300 nan 8.280 nan 0.000 0.588 81 V N 2.540 122.348 119.914 -0.176 0.000 2.392 81 V HA -0.221 3.899 4.120 0.000 0.000 0.249 81 V C 2.234 178.321 176.094 -0.012 0.000 1.059 81 V CA 2.343 64.508 62.300 -0.225 0.000 1.051 81 V CB -0.647 30.828 31.823 -0.579 0.000 0.658 81 V HN 1.065 nan 8.190 nan 0.000 0.455 82 G N -0.676 108.153 108.800 0.047 0.000 3.061 82 G HA2 -0.048 3.912 3.960 0.000 0.000 0.208 82 G HA3 -0.048 3.912 3.960 0.000 0.000 0.208 82 G C 0.056 175.012 174.900 0.093 0.000 1.175 82 G CA -0.130 45.033 45.100 0.104 0.000 0.812 82 G HN 0.438 nan 8.290 nan 0.000 0.523 83 D N 0.772 121.236 120.400 0.106 0.000 2.393 83 D HA 0.233 4.873 4.640 0.000 0.000 0.232 83 D C 0.959 177.344 176.300 0.142 0.000 1.192 83 D CA -0.044 54.035 54.000 0.132 0.000 0.882 83 D CB 1.325 42.098 40.800 -0.046 0.000 1.038 83 D HN 0.107 nan 8.370 nan 0.000 0.499 84 L N 1.440 122.794 121.223 0.219 0.000 2.818 84 L HA 0.265 4.605 4.340 0.000 0.000 0.243 84 L C 1.501 178.541 176.870 0.283 0.000 1.185 84 L CA -0.306 54.673 54.840 0.232 0.000 0.988 84 L CB -0.108 42.094 42.059 0.238 0.000 1.292 84 L HN 0.551 nan 8.230 nan 0.000 0.519 85 G N 1.076 110.022 108.800 0.244 0.000 2.514 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 85 G C -0.227 174.787 174.900 0.190 0.000 1.150 85 G CA -0.379 44.836 45.100 0.191 0.000 0.959 85 G HN 0.301 nan 8.290 nan 0.000 0.556 86 N N 0.170 118.945 118.700 0.125 0.000 2.238 86 N HA 0.600 5.340 4.740 0.000 0.000 0.302 86 N C 0.044 175.554 175.510 0.000 0.000 1.072 86 N CA 0.247 53.344 53.050 0.079 0.000 0.792 86 N CB 2.352 40.867 38.487 0.046 0.000 1.425 86 N HN 1.195 nan 8.380 nan 0.000 0.478 87 V N -1.080 118.796 119.914 -0.063 0.000 2.834 87 V HA 0.719 4.839 4.120 0.000 0.000 0.313 87 V C 0.178 176.255 176.094 -0.028 0.000 1.060 87 V CA -0.397 61.812 62.300 -0.153 0.000 0.989 87 V CB 1.608 33.205 31.823 -0.376 0.000 1.041 87 V HN 0.548 nan 8.190 nan 0.000 0.459 88 T N 2.685 117.220 114.554 -0.031 0.000 2.786 88 T HA 0.742 5.092 4.350 0.000 0.000 0.283 88 T C -0.017 174.698 174.700 0.024 0.000 0.992 88 T CA 0.082 62.191 62.100 0.015 0.000 0.954 88 T CB 1.175 70.040 68.868 -0.005 0.000 0.934 88 T HN 1.293 nan 8.240 nan 0.000 0.440 89 A N 3.528 126.399 122.820 0.085 0.000 2.301 89 A HA 0.617 4.937 4.320 0.000 0.000 0.298 89 A C 0.405 178.012 177.584 0.038 0.000 1.185 89 A CA -0.859 51.210 52.037 0.054 0.000 0.830 89 A CB 0.223 19.276 19.000 0.087 0.000 1.112 89 A HN 0.871 nan 8.150 nan 0.000 0.508 90 D N 1.346 121.755 120.400 0.015 0.000 2.398 90 D HA 0.078 4.718 4.640 0.000 0.000 0.264 90 D C 1.032 177.341 176.300 0.014 0.000 1.263 90 D CA -0.089 53.918 54.000 0.011 0.000 1.037 90 D CB 0.342 41.143 40.800 0.002 0.000 1.101 90 D HN 0.536 nan 8.370 nan 0.000 0.551 91 K N -1.282 119.124 120.400 0.010 0.000 2.442 91 K HA -0.095 4.225 4.320 0.000 0.000 0.198 91 K C 0.148 176.753 176.600 0.008 0.000 1.044 91 K CA 1.055 57.349 56.287 0.010 0.000 0.948 91 K CB -0.156 32.349 32.500 0.007 0.000 0.762 91 K HN 0.230 nan 8.250 nan 0.000 0.472 92 D N 0.472 120.875 120.400 0.004 0.000 2.349 92 D HA 0.066 4.706 4.640 0.000 0.000 0.214 92 D C 0.833 177.131 176.300 -0.003 0.000 1.063 92 D CA 0.774 54.774 54.000 -0.000 0.000 0.847 92 D CB 0.828 41.626 40.800 -0.003 0.000 0.933 92 D HN 0.494 nan 8.370 nan 0.000 0.513 93 G N 0.801 109.602 108.800 0.001 0.000 2.136 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 93 G C 0.228 175.112 174.900 -0.027 0.000 0.989 93 G CA 0.125 45.221 45.100 -0.007 0.000 0.682 93 G HN 0.264 nan 8.290 nan 0.000 0.522 94 V N 0.548 120.450 119.914 -0.020 0.000 2.398 94 V HA 0.794 4.914 4.120 0.000 0.000 0.286 94 V C 0.569 176.643 176.094 -0.032 0.000 1.026 94 V CA -0.235 62.047 62.300 -0.031 0.000 0.868 94 V CB 1.634 33.443 31.823 -0.022 0.000 0.982 94 V HN 1.142 nan 8.190 nan 0.000 0.443 95 A N 3.539 126.326 122.820 -0.055 0.000 2.271 95 A HA 0.627 4.947 4.320 0.000 0.000 0.317 95 A C -0.478 177.062 177.584 -0.073 0.000 1.245 95 A CA -0.608 51.390 52.037 -0.066 0.000 0.857 95 A CB 0.361 19.299 19.000 -0.102 0.000 1.175 95 A HN 0.761 nan 8.150 nan 0.000 0.512 96 D N 2.698 123.067 120.400 -0.053 0.000 2.396 96 D HA 0.319 4.959 4.640 0.000 0.000 0.225 96 D C -0.322 175.948 176.300 -0.050 0.000 1.121 96 D CA 0.163 54.141 54.000 -0.036 0.000 0.853 96 D CB 1.622 42.415 40.800 -0.010 0.000 1.043 96 D HN 0.199 nan 8.370 nan 0.000 0.500 97 V N 1.979 121.853 119.914 -0.067 0.000 2.461 97 V HA 0.306 4.426 4.120 0.000 0.000 0.275 97 V C 0.567 176.674 176.094 0.022 0.000 1.047 97 V CA -0.031 62.212 62.300 -0.096 0.000 0.955 97 V CB 1.372 33.071 31.823 -0.208 0.000 0.988 97 V HN 0.440 nan 8.190 nan 0.000 0.471 98 S N 5.837 121.550 115.700 0.021 0.000 2.673 98 S HA 0.703 5.173 4.470 0.000 0.000 0.256 98 S C -1.003 173.630 174.600 0.054 0.000 1.141 98 S CA -0.376 57.864 58.200 0.068 0.000 1.109 98 S CB 0.281 63.501 63.200 0.033 0.000 1.101 98 S HN 0.565 nan 8.310 nan 0.000 0.471 99 I N 2.744 123.369 120.570 0.090 0.000 2.865 99 I HA 0.523 4.693 4.170 0.000 0.000 0.302 99 I C -0.455 175.725 176.117 0.105 0.000 1.140 99 I CA -0.624 60.733 61.300 0.094 0.000 1.021 99 I CB 2.469 40.547 38.000 0.130 0.000 1.233 99 I HN 0.448 nan 8.210 nan 0.000 0.427 100 E N 2.822 123.076 120.200 0.090 0.000 2.248 100 E HA 0.442 4.792 4.350 0.000 0.000 0.267 100 E C -1.839 174.821 176.600 0.100 0.000 0.877 100 E CA -0.658 55.798 56.400 0.093 0.000 0.759 100 E CB 2.743 32.479 29.700 0.060 0.000 1.182 100 E HN 0.483 nan 8.360 nan 0.000 0.418 101 D N 0.278 120.749 120.400 0.118 0.000 2.879 101 D HA 0.167 4.807 4.640 0.000 0.000 0.236 101 D C -0.215 176.151 176.300 0.110 0.000 1.171 101 D CA -0.388 53.681 54.000 0.115 0.000 0.868 101 D CB 1.425 42.310 40.800 0.142 0.000 1.598 101 D HN 0.258 nan 8.370 nan 0.000 0.497 102 S N 1.297 117.051 115.700 0.090 0.000 2.554 102 S HA 0.153 4.623 4.470 0.000 0.000 0.226 102 S C 0.918 175.577 174.600 0.097 0.000 0.980 102 S CA -0.228 58.023 58.200 0.085 0.000 0.939 102 S CB 0.396 63.633 63.200 0.063 0.000 0.832 102 S HN 0.277 nan 8.310 nan 0.000 0.486 103 V N 2.017 121.997 119.914 0.109 0.000 2.690 103 V HA 0.311 4.431 4.120 0.000 0.000 0.240 103 V C 1.253 177.453 176.094 0.176 0.000 1.078 103 V CA 0.411 62.789 62.300 0.130 0.000 1.102 103 V CB -0.285 31.584 31.823 0.078 0.000 0.800 103 V HN 0.704 nan 8.190 nan 0.000 0.479 104 I N -0.973 119.688 120.570 0.152 0.000 2.882 104 I HA 0.489 4.659 4.170 0.000 0.000 0.286 104 I C 0.116 176.337 176.117 0.173 0.000 1.139 104 I CA 0.527 61.931 61.300 0.174 0.000 1.379 104 I CB 0.826 38.929 38.000 0.171 0.000 1.410 104 I HN 0.123 nan 8.210 nan 0.000 0.594 105 S N 2.845 118.642 115.700 0.162 0.000 2.579 105 S HA 0.552 5.022 4.470 0.000 0.000 0.272 105 S C -0.045 174.593 174.600 0.063 0.000 1.141 105 S CA -0.885 57.386 58.200 0.118 0.000 0.843 105 S CB 1.662 64.931 63.200 0.114 0.000 1.122 105 S HN 0.705 nan 8.310 nan 0.000 0.468 106 L N 2.508 123.756 121.223 0.043 0.000 2.667 106 L HA 0.348 4.688 4.340 0.000 0.000 0.232 106 L C 0.227 177.097 176.870 -0.000 0.000 1.138 106 L CA -0.060 54.776 54.840 -0.007 0.000 0.921 106 L CB 0.100 42.164 42.059 0.008 0.000 1.180 106 L HN 0.664 nan 8.230 nan 0.000 0.487 107 S N -1.570 114.144 115.700 0.022 0.000 2.537 107 S HA 0.802 5.272 4.470 0.000 0.000 0.270 107 S C -0.063 174.555 174.600 0.029 0.000 1.142 107 S CA -0.145 58.066 58.200 0.018 0.000 0.870 107 S CB 2.449 65.660 63.200 0.017 0.000 1.112 107 S HN 0.334 nan 8.310 nan 0.000 0.466 108 G N 2.249 111.066 108.800 0.029 0.000 2.553 108 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 108 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 108 G C -0.011 174.932 174.900 0.071 0.000 1.277 108 G CA 0.461 45.578 45.100 0.028 0.000 0.910 108 G HN 0.756 nan 8.290 nan 0.000 0.576 109 D N -0.119 120.317 120.400 0.060 0.000 2.218 109 D HA -0.020 4.620 4.640 0.000 0.000 0.204 109 D C 1.731 178.236 176.300 0.342 0.000 0.976 109 D CA 1.559 55.645 54.000 0.144 0.000 0.853 109 D CB -0.208 40.643 40.800 0.084 0.000 0.939 109 D HN 0.660 nan 8.370 nan 0.000 0.481 110 H N -0.913 118.238 119.070 0.135 0.000 2.551 110 H HA 0.157 4.713 4.556 0.000 0.000 0.271 110 H C 0.729 176.236 175.328 0.298 0.000 0.984 110 H CA -0.688 55.495 56.048 0.225 0.000 1.164 110 H CB 0.541 30.366 29.762 0.106 0.000 1.437 110 H HN 0.056 nan 8.280 nan 0.000 0.550 111 C N 2.373 121.825 119.300 0.254 0.000 2.634 111 C HA 0.054 4.514 4.460 0.000 0.000 0.418 111 C C 2.096 177.049 174.990 -0.061 0.000 1.373 111 C CA -0.380 58.691 59.018 0.088 0.000 1.756 111 C CB -1.063 26.690 27.740 0.022 0.000 2.589 111 C HN 0.657 nan 8.230 nan 0.000 0.602 112 I N 2.656 123.152 120.570 -0.124 0.000 3.603 112 I HA 0.163 4.333 4.170 0.000 0.000 0.297 112 I C 0.937 176.856 176.117 -0.330 0.000 1.269 112 I CA 0.056 61.176 61.300 -0.299 0.000 1.361 112 I CB -0.809 37.056 38.000 -0.225 0.000 1.063 112 I HN 0.622 nan 8.210 nan 0.000 0.448 113 T N 2.820 117.219 114.554 -0.258 0.000 2.908 113 T HA 0.305 4.655 4.350 0.000 0.000 0.301 113 T C 1.244 175.828 174.700 -0.194 0.000 1.019 113 T CA 1.077 63.040 62.100 -0.229 0.000 1.152 113 T CB 0.795 69.568 68.868 -0.158 0.000 0.966 113 T HN 0.744 nan 8.240 nan 0.000 0.540 114 G N 2.879 111.577 108.800 -0.169 0.000 2.176 114 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 114 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 114 G C 0.331 175.147 174.900 -0.140 0.000 0.979 114 G CA 0.074 45.097 45.100 -0.127 0.000 0.641 114 G HN 0.707 nan 8.290 nan 0.000 0.530 115 R N -0.583 119.791 120.500 -0.209 0.000 2.867 115 R HA 0.714 5.054 4.340 0.000 0.000 0.227 115 R C -0.513 175.703 176.300 -0.140 0.000 1.372 115 R CA -0.314 55.658 56.100 -0.213 0.000 1.083 115 R CB 0.569 30.625 30.300 -0.407 0.000 1.596 115 R HN 0.108 nan 8.270 nan 0.000 0.522 116 T N 1.559 116.058 114.554 -0.092 0.000 2.807 116 T HA 0.312 4.662 4.350 0.000 0.000 0.279 116 T C -0.995 173.686 174.700 -0.032 0.000 0.993 116 T CA -0.591 61.480 62.100 -0.048 0.000 0.970 116 T CB 1.154 70.011 68.868 -0.017 0.000 0.950 116 T HN 0.143 nan 8.240 nan 0.000 0.441 117 L N 5.288 126.485 121.223 -0.044 0.000 2.292 117 L HA 0.689 5.029 4.340 0.000 0.000 0.284 117 L C -0.938 175.893 176.870 -0.066 0.000 1.065 117 L CA -0.135 54.668 54.840 -0.061 0.000 0.806 117 L CB 0.830 42.870 42.059 -0.031 0.000 1.175 117 L HN 0.419 nan 8.230 nan 0.000 0.431 118 V N 5.596 125.469 119.914 -0.068 0.000 2.656 118 V HA 0.523 4.643 4.120 0.000 0.000 0.307 118 V C -0.582 175.499 176.094 -0.021 0.000 1.051 118 V CA -0.807 61.425 62.300 -0.114 0.000 0.893 118 V CB 1.910 33.557 31.823 -0.293 0.000 0.999 118 V HN 0.570 nan 8.190 nan 0.000 0.426 119 V N 4.482 124.389 119.914 -0.011 0.000 2.513 119 V HA 0.590 4.710 4.120 0.000 0.000 0.299 119 V C -0.466 175.609 176.094 -0.032 0.000 1.035 119 V CA -0.185 62.185 62.300 0.118 0.000 0.889 119 V CB 1.461 33.377 31.823 0.155 0.000 0.988 119 V HN 0.918 nan 8.190 nan 0.000 0.440 120 H N 3.377 122.504 119.070 0.095 0.000 2.615 120 H HA 0.326 4.882 4.556 0.000 0.000 0.346 120 H C 0.590 176.035 175.328 0.195 0.000 1.200 120 H CA -0.028 56.085 56.048 0.108 0.000 1.264 120 H CB 2.140 31.956 29.762 0.091 0.000 1.699 120 H HN 0.845 nan 8.280 nan 0.000 0.567 121 E N 1.085 121.466 120.200 0.302 0.000 2.072 121 E HA -0.088 4.262 4.350 0.000 0.000 0.191 121 E C -0.331 176.415 176.600 0.243 0.000 0.985 121 E CA 1.143 57.695 56.400 0.252 0.000 0.801 121 E CB 0.378 30.178 29.700 0.167 0.000 0.750 121 E HN 0.428 nan 8.360 nan 0.000 0.452 122 K N -0.622 119.876 120.400 0.163 0.000 2.331 122 K HA 0.590 4.910 4.320 0.000 0.000 0.238 122 K C -0.724 175.867 176.600 -0.015 0.000 1.058 122 K CA -0.647 55.653 56.287 0.022 0.000 0.871 122 K CB 1.368 33.886 32.500 0.031 0.000 1.292 122 K HN 0.021 nan 8.250 nan 0.000 0.470 123 A N 1.018 123.798 122.820 -0.067 0.000 2.407 123 A HA 0.049 4.369 4.320 0.000 0.000 0.248 123 A C -0.327 177.271 177.584 0.024 0.000 1.082 123 A CA -0.033 51.983 52.037 -0.037 0.000 0.785 123 A CB 0.092 19.065 19.000 -0.046 0.000 1.020 123 A HN 0.681 nan 8.150 nan 0.000 0.489 124 D N 0.807 121.245 120.400 0.064 0.000 2.277 124 D HA 0.154 4.794 4.640 0.000 0.000 0.249 124 D C 0.014 176.390 176.300 0.125 0.000 1.134 124 D CA -0.223 53.858 54.000 0.135 0.000 0.863 124 D CB 1.101 42.045 40.800 0.239 0.000 1.143 124 D HN 0.516 nan 8.370 nan 0.000 0.458 125 D N 3.750 124.222 120.400 0.119 0.000 2.324 125 D HA -0.037 4.603 4.640 0.000 0.000 0.235 125 D C 1.168 177.533 176.300 0.107 0.000 1.095 125 D CA -0.147 53.905 54.000 0.087 0.000 0.871 125 D CB -0.555 40.277 40.800 0.055 0.000 0.906 125 D HN 0.545 nan 8.370 nan 0.000 0.522 126 L N -1.286 120.040 121.223 0.171 0.000 4.232 126 L HA -0.251 4.089 4.340 0.000 0.000 0.415 126 L C 1.375 178.287 176.870 0.070 0.000 1.168 126 L CA 0.258 55.159 54.840 0.100 0.000 0.966 126 L CB -2.160 39.922 42.059 0.038 0.000 2.052 126 L HN 0.453 nan 8.230 nan 0.000 0.887 127 G N -0.515 108.412 108.800 0.212 0.000 2.162 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 127 G C 0.573 175.505 174.900 0.053 0.000 0.976 127 G CA 0.626 45.817 45.100 0.151 0.000 0.655 127 G HN 0.493 nan 8.290 nan 0.000 0.533 128 K N 0.329 120.755 120.400 0.044 0.000 2.593 128 K HA 0.352 4.672 4.320 0.000 0.000 0.208 128 K C 1.908 178.519 176.600 0.019 0.000 1.051 128 K CA 0.258 56.557 56.287 0.020 0.000 1.111 128 K CB 0.910 33.418 32.500 0.012 0.000 0.849 128 K HN 0.267 nan 8.250 nan 0.000 0.479 129 G N 0.772 109.586 108.800 0.024 0.000 2.572 129 G HA2 -0.008 3.952 3.960 0.000 0.000 0.216 129 G HA3 -0.008 3.952 3.960 0.000 0.000 0.216 129 G C 1.013 175.918 174.900 0.009 0.000 1.133 129 G CA 0.560 45.670 45.100 0.017 0.000 0.791 129 G HN 0.440 nan 8.290 nan 0.000 0.538 130 G N -0.711 108.093 108.800 0.007 0.000 2.136 130 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 130 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 130 G C -0.062 174.838 174.900 0.000 0.000 0.989 130 G CA 0.425 45.526 45.100 0.002 0.000 0.682 130 G HN 0.892 nan 8.290 nan 0.000 0.522 131 N N -0.836 117.863 118.700 -0.001 0.000 2.416 131 N HA 0.428 5.168 4.740 0.000 0.000 0.276 131 N C 0.794 176.299 175.510 -0.008 0.000 1.261 131 N CA 0.012 53.059 53.050 -0.004 0.000 0.790 131 N CB 1.218 39.703 38.487 -0.003 0.000 1.554 131 N HN 0.044 nan 8.380 nan 0.000 0.481 132 E N 0.353 120.547 120.200 -0.010 0.000 2.097 132 E HA -0.230 4.120 4.350 0.000 0.000 0.196 132 E C 0.445 177.030 176.600 -0.026 0.000 1.000 132 E CA 1.246 57.637 56.400 -0.015 0.000 0.804 132 E CB 0.153 29.845 29.700 -0.013 0.000 0.740 132 E HN 0.543 nan 8.360 nan 0.000 0.454 133 E N 0.251 120.435 120.200 -0.028 0.000 2.130 133 E HA -0.181 4.169 4.350 0.000 0.000 0.196 133 E C 2.057 178.617 176.600 -0.066 0.000 0.998 133 E CA 0.908 57.281 56.400 -0.045 0.000 0.806 133 E CB -0.447 29.235 29.700 -0.031 0.000 0.738 133 E HN 0.132 nan 8.360 nan 0.000 0.459 134 S N -0.011 115.666 115.700 -0.038 0.000 2.383 134 S HA -0.159 4.311 4.470 0.000 0.000 0.229 134 S C 2.062 176.652 174.600 -0.016 0.000 1.030 134 S CA 2.143 60.328 58.200 -0.025 0.000 1.002 134 S CB -0.282 62.923 63.200 0.009 0.000 0.829 134 S HN 0.521 nan 8.310 nan 0.000 0.467 135 T N -1.317 113.226 114.554 -0.018 0.000 3.023 135 T HA 0.140 4.490 4.350 0.000 0.000 0.266 135 T C 1.628 176.319 174.700 -0.015 0.000 1.093 135 T CA 0.571 62.670 62.100 -0.002 0.000 1.129 135 T CB -0.125 68.736 68.868 -0.012 0.000 0.899 135 T HN 0.379 nan 8.240 nan 0.000 0.491 136 K N 0.895 121.245 120.400 -0.083 0.000 2.141 136 K HA 0.079 4.399 4.320 0.000 0.000 0.202 136 K C 2.437 178.797 176.600 -0.399 0.000 1.045 136 K CA 1.547 57.752 56.287 -0.136 0.000 0.971 136 K CB 0.072 32.488 32.500 -0.139 0.000 0.795 136 K HN 0.551 nan 8.250 nan 0.000 0.459 137 T N -3.989 110.281 114.554 -0.473 0.000 2.975 137 T HA 0.224 4.574 4.350 0.000 0.000 0.261 137 T C 1.241 175.555 174.700 -0.645 0.000 0.984 137 T CA 0.543 62.267 62.100 -0.626 0.000 0.911 137 T CB 0.997 69.713 68.868 -0.254 0.000 1.127 137 T HN 0.317 nan 8.240 nan 0.000 0.514 138 G N 2.400 110.872 108.800 -0.547 0.000 2.148 138 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 138 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 138 G C 0.287 175.160 174.900 -0.047 0.000 0.981 138 G CA 0.082 45.063 45.100 -0.199 0.000 0.670 138 G HN 0.801 nan 8.290 nan 0.000 0.528 139 N N -1.878 116.780 118.700 -0.069 0.000 2.727 139 N HA -0.184 4.556 4.740 0.000 0.000 0.249 139 N C 1.300 176.811 175.510 0.003 0.000 1.048 139 N CA 1.191 54.229 53.050 -0.019 0.000 0.714 139 N CB -0.974 37.511 38.487 -0.003 0.000 0.959 139 N HN 1.433 nan 8.380 nan 0.000 0.544 140 A N -0.069 122.738 122.820 -0.022 0.000 2.251 140 A HA 0.544 4.864 4.320 0.000 0.000 0.209 140 A C 1.642 179.286 177.584 0.101 0.000 1.187 140 A CA 1.090 53.117 52.037 -0.017 0.000 0.823 140 A CB -0.233 18.660 19.000 -0.179 0.000 0.846 140 A HN 1.042 nan 8.150 nan 0.000 0.486 141 G N -0.202 108.672 108.800 0.124 0.000 2.553 141 G HA2 -0.085 3.875 3.960 0.000 0.000 0.242 141 G HA3 -0.085 3.875 3.960 0.000 0.000 0.242 141 G C 0.358 175.439 174.900 0.301 0.000 1.277 141 G CA 0.174 45.379 45.100 0.175 0.000 0.910 141 G HN 1.717 nan 8.290 nan 0.000 0.576 142 S N -0.271 115.554 115.700 0.209 0.000 2.600 142 S HA 0.559 5.029 4.470 0.000 0.000 0.265 142 S C 0.482 175.139 174.600 0.094 0.000 1.325 142 S CA 0.275 58.566 58.200 0.153 0.000 1.002 142 S CB 0.979 64.227 63.200 0.079 0.000 0.921 142 S HN 0.806 nan 8.310 nan 0.000 0.554 143 R N 1.585 122.049 120.500 -0.061 0.000 2.220 143 R HA 0.314 4.654 4.340 0.000 0.000 0.340 143 R C 0.544 176.748 176.300 -0.160 0.000 1.076 143 R CA -0.263 55.661 56.100 -0.294 0.000 0.920 143 R CB 0.236 30.365 30.300 -0.286 0.000 1.062 143 R HN 0.649 nan 8.270 nan 0.000 0.469 144 L N 1.457 122.594 121.223 -0.143 0.000 2.162 144 L HA 0.191 4.531 4.340 0.000 0.000 0.205 144 L C 0.853 177.674 176.870 -0.082 0.000 1.086 144 L CA 0.589 55.383 54.840 -0.077 0.000 0.778 144 L CB 0.035 42.062 42.059 -0.054 0.000 0.928 144 L HN 0.610 nan 8.230 nan 0.000 0.446 145 A N -1.051 121.709 122.820 -0.100 0.000 2.604 145 A HA 0.623 4.943 4.320 0.000 0.000 0.295 145 A C -1.174 176.359 177.584 -0.084 0.000 1.067 145 A CA -0.525 51.467 52.037 -0.075 0.000 0.683 145 A CB 1.370 20.340 19.000 -0.051 0.000 1.281 145 A HN 0.257 nan 8.150 nan 0.000 0.407 146 C N -0.894 118.366 119.300 -0.066 0.000 3.321 146 C HA 1.052 5.512 4.460 0.000 0.000 0.329 146 C C 0.047 175.014 174.990 -0.039 0.000 1.394 146 C CA 0.011 58.990 59.018 -0.066 0.000 1.291 146 C CB 1.211 28.887 27.740 -0.108 0.000 1.606 146 C HN 2.483 nan 8.230 nan 0.000 0.463 147 G N -0.028 108.753 108.800 -0.031 0.000 2.673 147 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 147 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 147 G C -1.641 173.243 174.900 -0.028 0.000 1.450 147 G CA -0.479 44.608 45.100 -0.022 0.000 0.837 147 G HN 1.307 nan 8.290 nan 0.000 0.505 148 V N 1.192 121.087 119.914 -0.031 0.000 2.583 148 V HA 0.290 4.410 4.120 0.000 0.000 0.287 148 V C 0.557 176.615 176.094 -0.061 0.000 1.051 148 V CA -0.297 61.975 62.300 -0.048 0.000 1.010 148 V CB 1.263 33.061 31.823 -0.041 0.000 0.988 148 V HN 0.532 nan 8.190 nan 0.000 0.478 149 I N 4.311 124.814 120.570 -0.110 0.000 2.379 149 I HA 0.430 4.601 4.170 0.000 0.000 0.290 149 I C 0.950 176.979 176.117 -0.148 0.000 1.063 149 I CA 0.576 61.776 61.300 -0.167 0.000 1.351 149 I CB 0.628 38.422 38.000 -0.344 0.000 1.410 149 I HN 0.742 nan 8.210 nan 0.000 0.505 150 G N 6.489 115.229 108.800 -0.100 0.000 2.473 150 G HA2 0.663 4.623 3.960 0.000 0.000 0.321 150 G HA3 0.663 4.623 3.960 0.000 0.000 0.321 150 G C -0.450 174.412 174.900 -0.062 0.000 1.200 150 G CA -0.832 44.225 45.100 -0.072 0.000 0.963 150 G HN 0.473 nan 8.290 nan 0.000 0.483 151 I N 1.234 121.775 120.570 -0.048 0.000 2.598 151 I HA 0.304 4.474 4.170 0.000 0.000 0.284 151 I C 0.920 177.032 176.117 -0.008 0.000 1.140 151 I CA 0.233 61.515 61.300 -0.029 0.000 1.420 151 I CB 0.943 38.929 38.000 -0.023 0.000 1.387 151 I HN 0.495 nan 8.210 nan 0.000 0.553 152 A N 6.414 129.239 122.820 0.008 0.000 2.350 152 A HA 0.484 4.804 4.320 0.000 0.000 0.318 152 A C -0.332 177.269 177.584 0.029 0.000 1.132 152 A CA -0.592 51.456 52.037 0.019 0.000 0.811 152 A CB 1.391 20.408 19.000 0.028 0.000 1.313 152 A HN 0.723 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.818 119.800 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 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481