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_A 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 T N 2.158 116.754 114.554 0.070 0.000 2.856 2 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 2 T C -0.147 174.612 174.700 0.097 0.000 0.980 2 T CA 0.058 62.198 62.100 0.067 0.000 1.091 2 T CB 0.528 69.427 68.868 0.052 0.000 0.936 2 T HN 0.547 nan 8.240 nan 0.000 0.503 3 K N 1.057 121.510 120.400 0.088 0.000 2.426 3 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 3 K C -0.893 175.757 176.600 0.082 0.000 0.941 3 K CA -0.874 55.484 56.287 0.118 0.000 0.808 3 K CB 2.453 35.025 32.500 0.120 0.000 1.265 3 K HN 0.658 nan 8.250 nan 0.000 0.432 4 A N 1.032 123.923 122.820 0.118 0.000 2.569 4 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 4 A C -1.675 176.011 177.584 0.170 0.000 1.136 4 A CA -0.733 51.346 52.037 0.070 0.000 0.710 4 A CB 2.010 20.956 19.000 -0.091 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.413 5 V N -1.129 118.859 119.914 0.124 0.000 3.178 5 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 5 V C -1.562 174.602 176.094 0.117 0.000 1.262 5 V CA -0.220 62.151 62.300 0.118 0.000 1.030 5 V CB 1.852 33.679 31.823 0.007 0.000 1.074 5 V HN 1.806 nan 8.190 nan 0.000 0.438 6 C N 4.834 124.204 119.300 0.117 0.000 2.642 6 C HA 0.769 5.229 4.460 -0.000 0.000 0.344 6 C C -0.958 174.053 174.990 0.035 0.000 1.110 6 C CA -0.324 58.748 59.018 0.090 0.000 1.298 6 C CB 0.849 28.700 27.740 0.184 0.000 1.827 6 C HN 0.832 nan 8.230 nan 0.000 0.467 7 V N 7.393 127.315 119.914 0.013 0.000 2.364 7 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 7 V C 0.056 176.151 176.094 0.002 0.000 1.036 7 V CA -0.162 62.137 62.300 -0.001 0.000 0.880 7 V CB 1.186 33.004 31.823 -0.009 0.000 0.991 7 V HN 0.739 nan 8.190 nan 0.000 0.460 8 L N 6.608 127.833 121.223 0.002 0.000 2.276 8 L HA 0.638 4.978 4.340 -0.000 0.000 0.286 8 L C 0.106 176.967 176.870 -0.015 0.000 1.061 8 L CA -0.287 54.553 54.840 -0.000 0.000 0.807 8 L CB 0.842 42.911 42.059 0.016 0.000 1.177 8 L HN 0.484 nan 8.230 nan 0.000 0.429 9 K N 2.068 122.455 120.400 -0.022 0.000 2.512 9 K HA 0.816 5.136 4.320 -0.000 0.000 0.263 9 K C -0.364 176.217 176.600 -0.032 0.000 0.966 9 K CA -0.661 55.610 56.287 -0.025 0.000 0.851 9 K CB 2.614 35.101 32.500 -0.021 0.000 1.395 9 K HN 0.726 nan 8.250 nan 0.000 0.440 10 G N -0.074 108.708 108.800 -0.031 0.000 2.815 10 G HA2 0.232 4.192 3.960 -0.000 0.000 0.305 10 G HA3 0.232 4.192 3.960 -0.000 0.000 0.305 10 G C -0.654 174.231 174.900 -0.025 0.000 1.277 10 G CA -0.348 44.732 45.100 -0.033 0.000 0.795 10 G HN 0.369 nan 8.290 nan 0.000 0.528 11 D N -0.340 120.047 120.400 -0.023 0.000 2.333 11 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 11 D C 1.478 177.769 176.300 -0.015 0.000 0.984 11 D CA 1.015 55.005 54.000 -0.016 0.000 0.873 11 D CB 0.568 41.361 40.800 -0.013 0.000 0.935 11 D HN 0.434 nan 8.370 nan 0.000 0.521 12 G N 0.818 109.608 108.800 -0.018 0.000 2.890 12 G HA2 0.313 4.273 3.960 -0.000 0.000 0.189 12 G HA3 0.313 4.273 3.960 -0.000 0.000 0.189 12 G C -1.709 173.179 174.900 -0.021 0.000 1.342 12 G CA -0.521 44.570 45.100 -0.016 0.000 1.026 12 G HN -0.097 nan 8.290 nan 0.000 0.579 13 P HA 0.144 nan 4.420 nan 0.000 0.255 13 P C 0.065 177.343 177.300 -0.036 0.000 1.248 13 P CA -0.014 63.070 63.100 -0.026 0.000 0.807 13 P CB 0.308 31.994 31.700 -0.022 0.000 1.150 14 V N 2.957 122.844 119.914 -0.045 0.000 2.470 14 V HA 0.110 4.230 4.120 -0.000 0.000 0.276 14 V C 0.566 176.631 176.094 -0.049 0.000 1.040 14 V CA 0.359 62.622 62.300 -0.061 0.000 1.008 14 V CB 0.083 31.858 31.823 -0.079 0.000 0.990 14 V HN 0.310 nan 8.190 nan 0.000 0.477 15 Q N 3.896 123.667 119.800 -0.048 0.000 2.435 15 Q HA 0.847 5.187 4.340 -0.000 0.000 0.282 15 Q C -0.521 175.456 176.000 -0.038 0.000 1.020 15 Q CA -0.908 54.873 55.803 -0.037 0.000 0.820 15 Q CB 2.794 31.514 28.738 -0.030 0.000 1.436 15 Q HN 0.776 nan 8.270 nan 0.000 0.395 16 G N 0.635 109.417 108.800 -0.030 0.000 2.495 16 G HA2 0.580 4.540 3.960 -0.000 0.000 0.294 16 G HA3 0.580 4.540 3.960 -0.000 0.000 0.294 16 G C -1.801 173.080 174.900 -0.031 0.000 1.397 16 G CA -0.834 44.245 45.100 -0.034 0.000 0.790 16 G HN 0.544 nan 8.290 nan 0.000 0.486 17 I N 0.795 121.335 120.570 -0.050 0.000 2.499 17 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 17 I C -0.914 175.127 176.117 -0.126 0.000 1.048 17 I CA -0.812 60.446 61.300 -0.070 0.000 1.062 17 I CB 2.046 40.001 38.000 -0.074 0.000 1.238 17 I HN 0.152 nan 8.210 nan 0.000 0.426 18 I N 5.173 125.661 120.570 -0.136 0.000 2.436 18 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 18 I C -0.457 175.388 176.117 -0.452 0.000 1.010 18 I CA -0.669 60.462 61.300 -0.283 0.000 1.098 18 I CB 1.622 39.536 38.000 -0.144 0.000 1.266 18 I HN 0.577 nan 8.210 nan 0.000 0.434 19 N N 5.507 123.701 118.700 -0.842 0.000 2.466 19 N HA 0.688 5.428 4.740 -0.000 0.000 0.294 19 N C -1.315 173.567 175.510 -1.046 0.000 1.129 19 N CA -0.307 52.154 53.050 -0.982 0.000 0.931 19 N CB 1.539 38.970 38.487 -1.761 0.000 1.193 19 N HN 0.237 nan 8.380 nan 0.000 0.500 20 F N 0.008 119.739 119.950 -0.364 0.000 2.556 20 F HA 0.446 4.973 4.527 -0.000 0.000 0.314 20 F C -0.010 175.857 175.800 0.111 0.000 1.106 20 F CA -0.739 57.232 58.000 -0.047 0.000 0.911 20 F CB 2.047 41.039 39.000 -0.014 0.000 1.190 20 F HN 0.352 nan 8.300 nan 0.000 0.448 21 E N 2.187 122.664 120.200 0.462 0.000 2.290 21 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 21 E C -1.819 174.936 176.600 0.259 0.000 0.889 21 E CA -0.694 55.927 56.400 0.369 0.000 0.760 21 E CB 2.090 32.061 29.700 0.451 0.000 1.206 21 E HN 0.723 nan 8.360 nan 0.000 0.419 22 Q N 4.422 124.331 119.800 0.181 0.000 2.337 22 Q HA 0.243 4.583 4.340 -0.000 0.000 0.260 22 Q C -0.093 175.963 176.000 0.094 0.000 0.982 22 Q CA -0.324 55.557 55.803 0.131 0.000 0.734 22 Q CB 1.294 30.102 28.738 0.117 0.000 1.272 22 Q HN 0.596 nan 8.270 nan 0.000 0.461 23 K N 1.403 121.850 120.400 0.078 0.000 2.097 23 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 23 K C -0.080 176.547 176.600 0.045 0.000 1.050 23 K CA 1.130 57.450 56.287 0.056 0.000 0.938 23 K CB 0.510 33.035 32.500 0.041 0.000 0.718 23 K HN 0.496 nan 8.250 nan 0.000 0.442 24 E N -1.058 119.169 120.200 0.044 0.000 2.288 24 E HA 0.059 4.409 4.350 -0.000 0.000 0.268 24 E C 0.305 176.927 176.600 0.037 0.000 0.885 24 E CA -0.120 56.300 56.400 0.035 0.000 0.767 24 E CB 1.945 31.662 29.700 0.028 0.000 1.220 24 E HN 0.069 nan 8.360 nan 0.000 0.427 25 S N 1.392 117.110 115.700 0.029 0.000 2.442 25 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 25 S C 0.932 175.546 174.600 0.023 0.000 1.007 25 S CA 1.232 59.447 58.200 0.026 0.000 0.965 25 S CB -0.222 62.988 63.200 0.018 0.000 0.773 25 S HN 0.541 nan 8.310 nan 0.000 0.504 26 N N 1.427 120.138 118.700 0.019 0.000 2.238 26 N HA 0.287 5.027 4.740 -0.000 0.000 0.222 26 N C 0.329 175.853 175.510 0.023 0.000 1.133 26 N CA 0.157 53.215 53.050 0.014 0.000 0.854 26 N CB 0.039 38.529 38.487 0.005 0.000 1.041 26 N HN 0.425 nan 8.380 nan 0.000 0.510 27 G N 0.528 109.349 108.800 0.035 0.000 2.667 27 G HA2 0.617 4.577 3.960 -0.000 0.000 0.310 27 G HA3 0.617 4.577 3.960 -0.000 0.000 0.310 27 G C -2.891 172.044 174.900 0.058 0.000 1.259 27 G CA -1.471 43.654 45.100 0.041 0.000 1.019 27 G HN 0.025 nan 8.290 nan 0.000 0.496 28 P HA 0.332 nan 4.420 nan 0.000 0.274 28 P C -0.586 176.779 177.300 0.108 0.000 1.246 28 P CA -0.415 62.735 63.100 0.082 0.000 0.795 28 P CB 1.213 32.956 31.700 0.071 0.000 1.006 29 V N 2.114 122.112 119.914 0.141 0.000 2.398 29 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 29 V C 0.537 176.757 176.094 0.210 0.000 1.026 29 V CA -0.578 61.839 62.300 0.195 0.000 0.868 29 V CB 1.015 32.982 31.823 0.241 0.000 0.982 29 V HN 0.410 nan 8.190 nan 0.000 0.443 30 K N 3.447 123.990 120.400 0.237 0.000 2.205 30 K HA 0.657 4.977 4.320 -0.000 0.000 0.279 30 K C -1.049 175.769 176.600 0.364 0.000 1.027 30 K CA -0.454 55.986 56.287 0.255 0.000 0.932 30 K CB 1.805 34.418 32.500 0.189 0.000 1.032 30 K HN 0.442 nan 8.250 nan 0.000 0.466 31 V N 3.894 123.971 119.914 0.272 0.000 2.483 31 V HA 0.509 4.629 4.120 -0.000 0.000 0.297 31 V C -1.132 175.069 176.094 0.178 0.000 1.027 31 V CA -0.805 61.507 62.300 0.020 0.000 0.855 31 V CB 0.554 32.353 31.823 -0.040 0.000 0.995 31 V HN 0.948 nan 8.190 nan 0.000 0.424 32 W N 3.640 124.817 121.300 -0.205 0.000 3.213 32 W HA 0.933 5.593 4.660 -0.000 0.000 0.318 32 W C -0.161 176.284 176.519 -0.124 0.000 1.248 32 W CA -0.063 57.207 57.345 -0.126 0.000 1.187 32 W CB 1.298 30.712 29.460 -0.078 0.000 1.403 32 W HN 0.999 nan 8.180 nan 0.000 0.556 33 G N 0.483 109.270 108.800 -0.023 0.000 2.398 33 G HA2 0.449 4.409 3.960 -0.000 0.000 0.251 33 G HA3 0.449 4.409 3.960 -0.000 0.000 0.251 33 G C -1.584 173.287 174.900 -0.049 0.000 1.277 33 G CA -0.193 44.838 45.100 -0.116 0.000 0.927 33 G HN 1.135 nan 8.290 nan 0.000 0.477 34 S N -1.144 114.513 115.700 -0.071 0.000 2.541 34 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 34 S C -1.380 173.175 174.600 -0.075 0.000 1.133 34 S CA -0.634 57.528 58.200 -0.063 0.000 0.876 34 S CB 1.210 64.390 63.200 -0.034 0.000 1.105 34 S HN 0.777 nan 8.310 nan 0.000 0.470 35 I N 3.825 124.342 120.570 -0.088 0.000 2.533 35 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 35 I C -0.377 175.689 176.117 -0.086 0.000 1.056 35 I CA -0.771 60.477 61.300 -0.088 0.000 1.057 35 I CB 2.210 40.141 38.000 -0.115 0.000 1.240 35 I HN 0.643 nan 8.210 nan 0.000 0.423 36 K N 3.000 123.357 120.400 -0.072 0.000 2.306 36 K HA 0.832 5.152 4.320 -0.000 0.000 0.236 36 K C 0.548 177.104 176.600 -0.073 0.000 1.013 36 K CA -0.415 55.833 56.287 -0.065 0.000 0.857 36 K CB 1.932 34.406 32.500 -0.044 0.000 1.214 36 K HN 0.740 nan 8.250 nan 0.000 0.449 37 G N 0.195 108.958 108.800 -0.062 0.000 2.136 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 37 G C -0.318 174.533 174.900 -0.082 0.000 0.989 37 G CA 0.238 45.303 45.100 -0.058 0.000 0.682 37 G HN 0.358 nan 8.290 nan 0.000 0.522 38 L N 1.398 122.550 121.223 -0.118 0.000 2.360 38 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 38 L C 1.473 178.321 176.870 -0.038 0.000 1.057 38 L CA -0.438 54.287 54.840 -0.192 0.000 0.803 38 L CB 1.326 43.141 42.059 -0.407 0.000 1.207 38 L HN 0.333 nan 8.230 nan 0.000 0.445 39 T N -1.526 113.073 114.554 0.074 0.000 2.926 39 T HA 0.059 4.409 4.350 -0.000 0.000 0.307 39 T C 0.075 174.906 174.700 0.219 0.000 1.059 39 T CA -0.703 61.486 62.100 0.149 0.000 1.122 39 T CB 0.797 69.763 68.868 0.164 0.000 0.972 39 T HN 0.641 nan 8.240 nan 0.000 0.545 40 E N 1.019 121.285 120.200 0.111 0.000 2.452 40 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 40 E C 0.770 177.418 176.600 0.080 0.000 0.987 40 E CA 0.775 57.227 56.400 0.086 0.000 0.926 40 E CB -0.514 29.211 29.700 0.042 0.000 0.934 40 E HN 1.122 nan 8.360 nan 0.000 0.452 41 G N 2.528 111.368 108.800 0.067 0.000 2.331 41 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.479 41 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.479 41 G C -1.021 173.855 174.900 -0.040 0.000 1.262 41 G CA -0.603 44.492 45.100 -0.010 0.000 1.029 41 G HN 0.549 nan 8.290 nan 0.000 0.487 42 L N 1.214 122.350 121.223 -0.145 0.000 2.371 42 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 42 L C 0.125 176.768 176.870 -0.379 0.000 1.124 42 L CA -0.651 54.108 54.840 -0.134 0.000 0.816 42 L CB 1.065 43.077 42.059 -0.078 0.000 1.129 42 L HN 0.557 nan 8.230 nan 0.000 0.448 43 H N 1.470 120.548 119.070 0.014 0.000 2.782 43 H HA 0.220 4.776 4.556 -0.000 0.000 0.347 43 H C -0.057 175.307 175.328 0.060 0.000 1.038 43 H CA -0.647 55.426 56.048 0.042 0.000 1.255 43 H CB 1.977 31.755 29.762 0.026 0.000 1.623 43 H HN 0.764 nan 8.280 nan 0.000 0.525 44 G N 1.529 110.427 108.800 0.163 0.000 2.491 44 G HA2 0.195 4.155 3.960 -0.000 0.000 0.238 44 G HA3 0.195 4.155 3.960 -0.000 0.000 0.238 44 G C -0.986 173.951 174.900 0.061 0.000 1.277 44 G CA 0.135 45.260 45.100 0.041 0.000 0.851 44 G HN 0.379 nan 8.290 nan 0.000 0.573 45 F N 1.915 121.661 119.950 -0.340 0.000 2.745 45 F HA 0.475 5.002 4.527 -0.000 0.000 0.343 45 F C -0.462 175.253 175.800 -0.142 0.000 1.196 45 F CA -0.977 56.923 58.000 -0.165 0.000 1.021 45 F CB 1.075 40.065 39.000 -0.017 0.000 1.297 45 F HN 0.628 nan 8.300 nan 0.000 0.486 46 H N 3.026 122.091 119.070 -0.008 0.000 2.895 46 H HA 0.651 5.207 4.556 -0.000 0.000 0.373 46 H C -1.225 174.052 175.328 -0.084 0.000 1.174 46 H CA -1.511 54.472 56.048 -0.108 0.000 1.144 46 H CB 2.294 31.930 29.762 -0.210 0.000 1.793 46 H HN 0.221 nan 8.280 nan 0.000 0.551 47 V N 3.047 122.986 119.914 0.042 0.000 2.406 47 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 47 V C 0.249 176.385 176.094 0.070 0.000 1.043 47 V CA -0.313 62.012 62.300 0.041 0.000 0.915 47 V CB 0.100 31.924 31.823 0.001 0.000 0.988 47 V HN 0.712 nan 8.190 nan 0.000 0.466 48 H N 2.809 121.876 119.070 -0.004 0.000 2.488 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.347 48 H C 0.890 176.143 175.328 -0.125 0.000 1.174 48 H CA -0.362 55.693 56.048 0.012 0.000 1.307 48 H CB 2.183 31.983 29.762 0.062 0.000 1.517 48 H HN 0.752 nan 8.280 nan 0.000 0.554 49 E N 1.983 122.091 120.200 -0.154 0.000 2.077 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 49 E C -0.444 175.773 176.600 -0.639 0.000 0.989 49 E CA 1.092 57.192 56.400 -0.501 0.000 0.800 49 E CB 0.249 29.425 29.700 -0.872 0.000 0.746 49 E HN 0.249 nan 8.360 nan 0.000 0.452 50 F N -0.649 119.309 119.950 0.013 0.000 2.443 50 F HA 0.412 4.939 4.527 -0.000 0.000 0.335 50 F C 0.988 176.766 175.800 -0.037 0.000 1.104 50 F CA -0.789 57.197 58.000 -0.023 0.000 1.013 50 F CB 1.729 40.731 39.000 0.002 0.000 1.136 50 F HN -0.138 nan 8.300 nan 0.000 0.470 51 G N 1.250 110.121 108.800 0.119 0.000 3.574 51 G HA2 0.070 4.030 3.960 -0.000 0.000 0.262 51 G HA3 0.070 4.030 3.960 -0.000 0.000 0.262 51 G C -0.696 174.236 174.900 0.052 0.000 1.231 51 G CA -0.116 45.007 45.100 0.038 0.000 1.608 51 G HN 0.507 nan 8.290 nan 0.000 0.628 52 D N 0.135 120.589 120.400 0.089 0.000 2.441 52 D HA 0.153 4.793 4.640 -0.000 0.000 0.231 52 D C 0.295 176.613 176.300 0.030 0.000 1.073 52 D CA -0.521 53.508 54.000 0.048 0.000 0.850 52 D CB 0.417 41.243 40.800 0.043 0.000 1.062 52 D HN 0.207 nan 8.370 nan 0.000 0.524 53 N N 1.812 120.516 118.700 0.007 0.000 2.275 53 N HA -0.017 4.723 4.740 -0.000 0.000 0.236 53 N C 1.246 176.751 175.510 -0.008 0.000 1.154 53 N CA 0.021 53.069 53.050 -0.003 0.000 0.866 53 N CB 0.749 39.230 38.487 -0.010 0.000 1.093 53 N HN 0.423 nan 8.380 nan 0.000 0.515 54 T N -2.408 112.141 114.554 -0.009 0.000 2.962 54 T HA -0.031 4.319 4.350 -0.000 0.000 0.270 54 T C 1.311 176.004 174.700 -0.012 0.000 1.088 54 T CA 0.598 62.690 62.100 -0.013 0.000 1.127 54 T CB 0.056 68.912 68.868 -0.019 0.000 0.883 54 T HN 0.094 nan 8.240 nan 0.000 0.493 55 A N 0.445 123.260 122.820 -0.009 0.000 2.793 55 A HA 0.745 5.065 4.320 -0.000 0.000 0.301 55 A C 1.328 178.907 177.584 -0.009 0.000 1.172 55 A CA 0.034 52.067 52.037 -0.007 0.000 0.973 55 A CB -0.875 18.123 19.000 -0.003 0.000 1.164 55 A HN 1.039 nan 8.150 nan 0.000 0.542 56 G N -0.458 108.334 108.800 -0.013 0.000 2.596 56 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.295 56 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.295 56 G C 1.111 175.995 174.900 -0.027 0.000 1.240 56 G CA 0.338 45.425 45.100 -0.021 0.000 0.985 56 G HN 0.887 nan 8.290 nan 0.000 0.555 57 C N 0.448 119.721 119.300 -0.044 0.000 2.456 57 C HA 0.189 4.648 4.460 -0.000 0.000 0.279 57 C C 3.040 177.998 174.990 -0.054 0.000 1.427 57 C CA 1.599 60.573 59.018 -0.074 0.000 1.778 57 C CB -1.491 26.176 27.740 -0.123 0.000 1.842 57 C HN 0.799 nan 8.230 nan 0.000 0.531 58 T N 1.454 115.995 114.554 -0.020 0.000 2.962 58 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 58 T C 1.790 176.511 174.700 0.035 0.000 1.088 58 T CA 1.739 63.844 62.100 0.008 0.000 1.127 58 T CB -0.251 68.623 68.868 0.009 0.000 0.883 58 T HN 0.769 nan 8.240 nan 0.000 0.493 59 S N 0.802 116.522 115.700 0.033 0.000 2.575 59 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 59 S C 2.036 176.715 174.600 0.132 0.000 0.966 59 S CA 0.175 58.408 58.200 0.055 0.000 0.911 59 S CB -0.072 63.139 63.200 0.018 0.000 0.780 59 S HN 0.443 nan 8.310 nan 0.000 0.514 60 A N 1.522 124.420 122.820 0.130 0.000 2.168 60 A HA 0.521 4.841 4.320 -0.000 0.000 0.215 60 A C 1.569 179.364 177.584 0.353 0.000 1.152 60 A CA 0.625 52.780 52.037 0.197 0.000 0.716 60 A CB -1.160 17.872 19.000 0.052 0.000 0.794 60 A HN 1.358 nan 8.150 nan 0.000 0.465 61 G N -0.854 108.164 108.800 0.363 0.000 2.693 61 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.226 61 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.226 61 G C -2.584 172.509 174.900 0.321 0.000 1.354 61 G CA -0.246 45.088 45.100 0.390 0.000 0.873 61 G HN 0.484 nan 8.290 nan 0.000 0.562 62 P HA 0.285 nan 4.420 nan 0.000 0.293 62 P C -0.063 177.146 177.300 -0.152 0.000 1.304 62 P CA -0.454 62.647 63.100 0.002 0.000 0.767 62 P CB 0.356 31.995 31.700 -0.103 0.000 1.247 63 H N -1.119 117.646 119.070 -0.508 0.000 2.871 63 H HA 0.010 4.566 4.556 -0.000 0.000 0.355 63 H C 0.059 175.173 175.328 -0.356 0.000 1.092 63 H CA -0.584 55.122 56.048 -0.571 0.000 1.420 63 H CB -0.014 29.456 29.762 -0.488 0.000 1.400 63 H HN 0.287 nan 8.280 nan 0.000 0.604 64 F N 3.316 123.114 119.950 -0.253 0.000 2.571 64 F HA -0.008 4.519 4.527 -0.000 0.000 0.384 64 F C 0.206 175.872 175.800 -0.224 0.000 1.058 64 F CA -0.440 57.413 58.000 -0.245 0.000 1.200 64 F CB -0.076 38.806 39.000 -0.196 0.000 1.077 64 F HN 0.487 nan 8.300 nan 0.000 0.558 65 N N 7.854 126.211 118.700 -0.571 0.000 2.673 65 N HA 0.286 5.026 4.740 -0.000 0.000 0.265 65 N C -2.202 173.039 175.510 -0.447 0.000 1.709 65 N CA -1.339 51.410 53.050 -0.501 0.000 0.792 65 N CB 0.570 38.792 38.487 -0.441 0.000 1.286 65 N HN 0.258 nan 8.380 nan 0.000 0.506 66 P HA -0.030 nan 4.420 nan 0.000 0.226 66 P C 0.720 177.910 177.300 -0.183 0.000 1.153 66 P CA 0.712 63.599 63.100 -0.355 0.000 0.777 66 P CB 0.554 32.018 31.700 -0.393 0.000 0.794 67 L N -1.037 120.072 121.223 -0.190 0.000 2.628 67 L HA 0.184 4.524 4.340 -0.000 0.000 0.229 67 L C 0.414 177.252 176.870 -0.054 0.000 1.137 67 L CA -0.109 54.685 54.840 -0.077 0.000 0.909 67 L CB -0.579 41.455 42.059 -0.043 0.000 1.137 67 L HN -0.171 nan 8.230 nan 0.000 0.470 68 S N 0.993 116.654 115.700 -0.066 0.000 3.631 68 S HA -0.142 4.328 4.470 -0.000 0.000 0.366 68 S C 0.477 175.081 174.600 0.007 0.000 0.993 68 S CA 0.597 58.780 58.200 -0.028 0.000 1.167 68 S CB -1.094 62.092 63.200 -0.024 0.000 0.909 68 S HN 0.438 nan 8.310 nan 0.000 0.478 69 R N 0.729 121.253 120.500 0.041 0.000 2.700 69 R HA 0.505 4.845 4.340 -0.000 0.000 0.253 69 R C 0.500 176.834 176.300 0.057 0.000 1.091 69 R CA -0.785 55.329 56.100 0.025 0.000 1.104 69 R CB 0.632 30.917 30.300 -0.024 0.000 1.202 69 R HN 0.249 nan 8.270 nan 0.000 0.532 70 K N 0.661 121.026 120.400 -0.059 0.000 2.090 70 K HA 0.119 4.439 4.320 -0.000 0.000 0.250 70 K C -0.046 176.275 176.600 -0.466 0.000 1.004 70 K CA -0.548 55.672 56.287 -0.111 0.000 0.919 70 K CB 0.471 32.930 32.500 -0.068 0.000 1.045 70 K HN 0.444 nan 8.250 nan 0.000 0.471 71 H N -0.459 118.231 119.070 -0.635 0.000 2.897 71 H HA 0.233 4.789 4.556 -0.000 0.000 0.347 71 H C 0.002 175.128 175.328 -0.338 0.000 1.068 71 H CA 1.104 56.706 56.048 -0.743 0.000 1.426 71 H CB 0.538 30.133 29.762 -0.278 0.000 1.410 71 H HN 0.677 nan 8.280 nan 0.000 0.597 72 G N 1.843 110.092 108.800 -0.919 0.000 2.749 72 G HA2 0.503 4.463 3.960 -0.000 0.000 0.300 72 G HA3 0.503 4.463 3.960 -0.000 0.000 0.300 72 G C -0.448 174.143 174.900 -0.514 0.000 1.352 72 G CA -0.527 44.249 45.100 -0.539 0.000 0.789 72 G HN 0.887 nan 8.290 nan 0.000 0.509 73 G N -0.835 107.829 108.800 -0.226 0.000 2.477 73 G HA2 0.565 4.525 3.960 -0.000 0.000 0.304 73 G HA3 0.565 4.525 3.960 -0.000 0.000 0.304 73 G C -1.003 173.852 174.900 -0.075 0.000 1.175 73 G CA -0.986 44.051 45.100 -0.106 0.000 0.907 73 G HN 0.336 nan 8.290 nan 0.000 0.509 74 P HA -0.057 nan 4.420 nan 0.000 0.220 74 P C 0.986 178.288 177.300 0.004 0.000 1.148 74 P CA 0.985 64.091 63.100 0.011 0.000 0.803 74 P CB 0.346 32.082 31.700 0.060 0.000 0.782 75 K N -0.253 120.147 120.400 -0.001 0.000 2.387 75 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 75 K C 0.111 176.702 176.600 -0.015 0.000 1.022 75 K CA 0.056 56.343 56.287 0.000 0.000 1.128 75 K CB -0.114 32.391 32.500 0.008 0.000 0.853 75 K HN 0.226 nan 8.250 nan 0.000 0.523 76 D N 1.400 121.778 120.400 -0.036 0.000 2.255 76 D HA -0.005 4.635 4.640 -0.000 0.000 0.249 76 D C 1.204 177.475 176.300 -0.047 0.000 1.078 76 D CA -0.116 53.855 54.000 -0.048 0.000 0.896 76 D CB 1.655 42.407 40.800 -0.080 0.000 1.194 76 D HN -0.053 nan 8.370 nan 0.000 0.429 77 E N 1.385 121.563 120.200 -0.037 0.000 2.106 77 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 77 E C -0.022 176.549 176.600 -0.049 0.000 0.984 77 E CA 0.806 57.187 56.400 -0.031 0.000 0.806 77 E CB 0.293 29.980 29.700 -0.022 0.000 0.750 77 E HN 0.387 nan 8.360 nan 0.000 0.458 78 E N 0.949 121.110 120.200 -0.066 0.000 1.996 78 E HA 0.113 4.463 4.350 -0.000 0.000 0.280 78 E C -0.685 175.826 176.600 -0.149 0.000 1.092 78 E CA -0.222 56.125 56.400 -0.089 0.000 0.862 78 E CB 0.037 29.689 29.700 -0.080 0.000 1.066 78 E HN 0.169 nan 8.360 nan 0.000 0.396 79 R N 2.041 122.443 120.500 -0.164 0.000 2.716 79 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 79 R C -0.891 175.294 176.300 -0.192 0.000 1.028 79 R CA -0.957 54.991 56.100 -0.254 0.000 0.883 79 R CB 0.663 30.849 30.300 -0.190 0.000 1.250 79 R HN 0.383 nan 8.270 nan 0.000 0.465 80 H N -0.194 118.802 119.070 -0.124 0.000 2.615 80 H HA 0.113 4.669 4.556 -0.000 0.000 0.363 80 H C 1.102 176.318 175.328 -0.187 0.000 1.148 80 H CA -0.648 55.314 56.048 -0.144 0.000 1.401 80 H CB 1.685 31.417 29.762 -0.050 0.000 1.461 80 H HN 0.283 nan 8.280 nan 0.000 0.588 81 V N 2.383 122.181 119.914 -0.194 0.000 2.392 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 81 V C 2.272 178.341 176.094 -0.041 0.000 1.059 81 V CA 2.340 64.486 62.300 -0.257 0.000 1.051 81 V CB -0.705 30.736 31.823 -0.637 0.000 0.658 81 V HN 1.074 nan 8.190 nan 0.000 0.455 82 G N -0.718 108.098 108.800 0.027 0.000 2.848 82 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 82 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 82 G C 0.147 175.069 174.900 0.038 0.000 1.152 82 G CA -0.072 45.075 45.100 0.077 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 D N 0.768 121.195 120.400 0.046 0.000 2.402 83 D HA 0.218 4.858 4.640 -0.000 0.000 0.235 83 D C 1.042 177.403 176.300 0.102 0.000 1.226 83 D CA -0.025 54.012 54.000 0.061 0.000 0.918 83 D CB 1.191 41.942 40.800 -0.082 0.000 1.043 83 D HN 0.114 nan 8.370 nan 0.000 0.506 84 L N 1.365 122.697 121.223 0.181 0.000 2.700 84 L HA 0.245 4.585 4.340 -0.000 0.000 0.234 84 L C 1.545 178.576 176.870 0.267 0.000 1.156 84 L CA -0.266 54.696 54.840 0.203 0.000 0.946 84 L CB -0.226 41.941 42.059 0.180 0.000 1.216 84 L HN 0.536 nan 8.230 nan 0.000 0.493 85 G N 1.050 109.995 108.800 0.243 0.000 2.514 85 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 85 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 85 G C -0.189 174.835 174.900 0.206 0.000 1.150 85 G CA -0.348 44.871 45.100 0.199 0.000 0.959 85 G HN 0.306 nan 8.290 nan 0.000 0.556 86 N N 0.070 118.853 118.700 0.139 0.000 2.292 86 N HA 0.626 5.366 4.740 -0.000 0.000 0.303 86 N C 0.031 175.551 175.510 0.017 0.000 1.140 86 N CA 0.255 53.360 53.050 0.092 0.000 0.788 86 N CB 2.254 40.776 38.487 0.057 0.000 1.361 86 N HN 1.231 nan 8.380 nan 0.000 0.489 87 V N -1.454 118.429 119.914 -0.051 0.000 2.850 87 V HA 0.723 4.843 4.120 -0.000 0.000 0.315 87 V C 0.067 176.146 176.094 -0.026 0.000 1.064 87 V CA -0.450 61.758 62.300 -0.153 0.000 0.979 87 V CB 1.654 33.237 31.823 -0.400 0.000 1.039 87 V HN 0.545 nan 8.190 nan 0.000 0.452 88 T N 2.882 117.418 114.554 -0.031 0.000 2.786 88 T HA 0.755 5.105 4.350 -0.000 0.000 0.283 88 T C 0.012 174.725 174.700 0.022 0.000 0.992 88 T CA 0.086 62.197 62.100 0.019 0.000 0.954 88 T CB 1.197 70.065 68.868 0.000 0.000 0.934 88 T HN 1.311 nan 8.240 nan 0.000 0.440 89 A N 3.446 126.315 122.820 0.081 0.000 2.309 89 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 89 A C 0.345 177.949 177.584 0.034 0.000 1.165 89 A CA -0.855 51.208 52.037 0.044 0.000 0.821 89 A CB 0.275 19.315 19.000 0.067 0.000 1.102 89 A HN 0.867 nan 8.150 nan 0.000 0.500 90 D N 1.008 121.414 120.400 0.010 0.000 2.447 90 D HA 0.109 4.749 4.640 -0.000 0.000 0.265 90 D C 1.064 177.372 176.300 0.012 0.000 1.250 90 D CA -0.141 53.864 54.000 0.009 0.000 1.046 90 D CB 0.371 41.171 40.800 0.000 0.000 1.095 90 D HN 0.545 nan 8.370 nan 0.000 0.555 91 K N -1.186 119.219 120.400 0.009 0.000 2.360 91 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 91 K C 0.198 176.802 176.600 0.006 0.000 1.046 91 K CA 1.088 57.380 56.287 0.009 0.000 0.945 91 K CB -0.139 32.365 32.500 0.006 0.000 0.750 91 K HN 0.227 nan 8.250 nan 0.000 0.464 92 D N 0.420 120.821 120.400 0.002 0.000 2.349 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 92 D C 0.778 177.074 176.300 -0.007 0.000 1.063 92 D CA 0.798 54.797 54.000 -0.002 0.000 0.847 92 D CB 0.817 41.614 40.800 -0.005 0.000 0.933 92 D HN 0.530 nan 8.370 nan 0.000 0.513 93 G N 0.627 109.424 108.800 -0.005 0.000 2.143 93 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.249 93 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.249 93 G C 0.316 175.194 174.900 -0.036 0.000 0.981 93 G CA 0.161 45.251 45.100 -0.016 0.000 0.665 93 G HN 0.267 nan 8.290 nan 0.000 0.528 94 V N 0.781 120.678 119.914 -0.029 0.000 2.394 94 V HA 0.773 4.893 4.120 -0.000 0.000 0.282 94 V C 0.588 176.656 176.094 -0.043 0.000 1.031 94 V CA -0.198 62.078 62.300 -0.040 0.000 0.881 94 V CB 1.602 33.407 31.823 -0.029 0.000 0.982 94 V HN 1.115 nan 8.190 nan 0.000 0.451 95 A N 3.824 126.604 122.820 -0.068 0.000 2.258 95 A HA 0.600 4.920 4.320 -0.000 0.000 0.316 95 A C -0.418 177.116 177.584 -0.084 0.000 1.279 95 A CA -0.607 51.383 52.037 -0.079 0.000 0.876 95 A CB 0.247 19.174 19.000 -0.121 0.000 1.170 95 A HN 0.763 nan 8.150 nan 0.000 0.520 96 D N 2.205 122.569 120.400 -0.060 0.000 2.274 96 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 96 D C -0.469 175.796 176.300 -0.058 0.000 1.104 96 D CA 0.185 54.159 54.000 -0.043 0.000 0.840 96 D CB 1.890 42.681 40.800 -0.015 0.000 1.100 96 D HN 0.197 nan 8.370 nan 0.000 0.477 97 V N 1.778 121.654 119.914 -0.064 0.000 2.435 97 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 97 V C 0.256 176.369 176.094 0.032 0.000 1.030 97 V CA -0.443 61.807 62.300 -0.083 0.000 0.881 97 V CB 1.658 33.367 31.823 -0.191 0.000 0.983 97 V HN 0.515 nan 8.190 nan 0.000 0.445 98 S N 6.089 121.802 115.700 0.021 0.000 2.737 98 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 98 S C -1.183 173.454 174.600 0.062 0.000 1.150 98 S CA -0.409 57.833 58.200 0.069 0.000 1.077 98 S CB 0.339 63.562 63.200 0.037 0.000 1.075 98 S HN 0.564 nan 8.310 nan 0.000 0.476 99 I N 3.426 124.056 120.570 0.100 0.000 2.533 99 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 99 I C -0.303 175.885 176.117 0.118 0.000 1.056 99 I CA -0.520 60.845 61.300 0.109 0.000 1.057 99 I CB 2.125 40.218 38.000 0.155 0.000 1.240 99 I HN 0.602 nan 8.210 nan 0.000 0.423 100 E N 4.748 125.004 120.200 0.094 0.000 2.191 100 E HA 0.436 4.786 4.350 -0.000 0.000 0.274 100 E C -1.725 174.938 176.600 0.105 0.000 0.948 100 E CA -0.529 55.932 56.400 0.101 0.000 0.802 100 E CB 2.058 31.800 29.700 0.070 0.000 1.137 100 E HN 0.569 nan 8.360 nan 0.000 0.397 101 D N 1.257 121.730 120.400 0.123 0.000 2.879 101 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 101 D C -0.730 175.636 176.300 0.110 0.000 1.171 101 D CA -0.454 53.616 54.000 0.116 0.000 0.868 101 D CB 1.989 42.874 40.800 0.141 0.000 1.598 101 D HN 0.217 nan 8.370 nan 0.000 0.497 102 S N 1.182 116.937 115.700 0.091 0.000 2.539 102 S HA 0.118 4.588 4.470 -0.000 0.000 0.221 102 S C 1.125 175.786 174.600 0.102 0.000 0.987 102 S CA -0.239 58.012 58.200 0.086 0.000 0.929 102 S CB 0.583 63.820 63.200 0.062 0.000 0.832 102 S HN 0.390 nan 8.310 nan 0.000 0.492 103 V N 1.821 121.805 119.914 0.117 0.000 2.690 103 V HA 0.268 4.388 4.120 -0.000 0.000 0.240 103 V C 0.970 177.195 176.094 0.219 0.000 1.078 103 V CA 0.190 62.585 62.300 0.159 0.000 1.102 103 V CB -0.232 31.644 31.823 0.088 0.000 0.800 103 V HN 0.542 nan 8.190 nan 0.000 0.479 104 I N -0.729 119.936 120.570 0.158 0.000 2.993 104 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 104 I C 0.133 176.356 176.117 0.176 0.000 1.215 104 I CA 0.656 62.059 61.300 0.171 0.000 1.393 104 I CB 0.673 38.762 38.000 0.148 0.000 1.371 104 I HN 0.144 nan 8.210 nan 0.000 0.602 105 S N 3.215 119.013 115.700 0.165 0.000 2.618 105 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 105 S C 0.050 174.680 174.600 0.051 0.000 1.138 105 S CA -0.925 57.343 58.200 0.113 0.000 0.844 105 S CB 1.705 64.971 63.200 0.111 0.000 1.127 105 S HN 0.708 nan 8.310 nan 0.000 0.474 106 L N 2.291 123.533 121.223 0.032 0.000 2.667 106 L HA 0.345 4.685 4.340 -0.000 0.000 0.232 106 L C 0.237 177.104 176.870 -0.005 0.000 1.138 106 L CA -0.071 54.759 54.840 -0.017 0.000 0.921 106 L CB 0.066 42.124 42.059 -0.001 0.000 1.180 106 L HN 0.655 nan 8.230 nan 0.000 0.487 107 S N -1.478 114.233 115.700 0.018 0.000 2.570 107 S HA 0.843 5.313 4.470 -0.000 0.000 0.270 107 S C -0.152 174.464 174.600 0.026 0.000 1.149 107 S CA -0.178 58.031 58.200 0.014 0.000 0.837 107 S CB 2.490 65.698 63.200 0.014 0.000 1.124 107 S HN 0.311 nan 8.310 nan 0.000 0.465 108 G N 1.682 110.496 108.800 0.023 0.000 2.660 108 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 108 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 108 G C -0.270 174.669 174.900 0.064 0.000 1.345 108 G CA 0.406 45.523 45.100 0.027 0.000 0.877 108 G HN 0.736 nan 8.290 nan 0.000 0.549 109 D N -0.522 119.916 120.400 0.062 0.000 2.144 109 D HA 0.018 4.658 4.640 -0.000 0.000 0.200 109 D C 1.783 178.280 176.300 0.328 0.000 0.978 109 D CA 1.524 55.609 54.000 0.142 0.000 0.833 109 D CB -0.215 40.637 40.800 0.087 0.000 0.961 109 D HN 0.609 nan 8.370 nan 0.000 0.470 110 H N -0.656 118.491 119.070 0.129 0.000 2.607 110 H HA 0.165 4.721 4.556 -0.000 0.000 0.288 110 H C 0.285 175.760 175.328 0.243 0.000 1.058 110 H CA -0.801 55.377 56.048 0.217 0.000 1.178 110 H CB -0.006 29.823 29.762 0.112 0.000 1.340 110 H HN 0.101 nan 8.280 nan 0.000 0.591 111 C N 1.656 121.076 119.300 0.200 0.000 2.593 111 C HA 0.114 4.574 4.460 -0.000 0.000 0.409 111 C C 2.073 177.012 174.990 -0.085 0.000 1.304 111 C CA -0.541 58.512 59.018 0.057 0.000 2.007 111 C CB -0.990 26.754 27.740 0.006 0.000 2.614 111 C HN 0.691 nan 8.230 nan 0.000 0.585 112 I N 3.433 123.919 120.570 -0.140 0.000 3.728 112 I HA 0.155 4.325 4.170 -0.000 0.000 0.307 112 I C 1.156 177.072 176.117 -0.336 0.000 1.276 112 I CA 0.299 61.414 61.300 -0.309 0.000 1.285 112 I CB -0.867 36.986 38.000 -0.245 0.000 1.038 112 I HN 0.777 nan 8.210 nan 0.000 0.445 113 T N 0.066 114.461 114.554 -0.265 0.000 2.916 113 T HA 0.410 4.760 4.350 -0.000 0.000 0.303 113 T C 1.212 175.795 174.700 -0.196 0.000 1.025 113 T CA 0.481 62.439 62.100 -0.236 0.000 1.142 113 T CB 1.021 69.784 68.868 -0.175 0.000 0.947 113 T HN 0.867 nan 8.240 nan 0.000 0.544 114 G N 3.330 112.029 108.800 -0.169 0.000 2.176 114 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 114 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 114 G C 0.280 175.094 174.900 -0.143 0.000 0.979 114 G CA 0.274 45.297 45.100 -0.127 0.000 0.641 114 G HN 0.952 nan 8.290 nan 0.000 0.530 115 R N -0.509 119.864 120.500 -0.211 0.000 2.843 115 R HA 0.704 5.044 4.340 -0.000 0.000 0.232 115 R C -0.515 175.701 176.300 -0.139 0.000 1.305 115 R CA -0.361 55.609 56.100 -0.217 0.000 1.096 115 R CB 0.673 30.729 30.300 -0.407 0.000 1.455 115 R HN 0.105 nan 8.270 nan 0.000 0.520 116 T N 1.637 116.140 114.554 -0.085 0.000 2.794 116 T HA 0.304 4.654 4.350 -0.000 0.000 0.280 116 T C -0.872 173.816 174.700 -0.020 0.000 0.987 116 T CA -0.578 61.499 62.100 -0.038 0.000 0.993 116 T CB 1.035 69.901 68.868 -0.004 0.000 0.939 116 T HN 0.146 nan 8.240 nan 0.000 0.449 117 L N 5.287 126.490 121.223 -0.033 0.000 2.292 117 L HA 0.699 5.039 4.340 -0.000 0.000 0.284 117 L C -0.955 175.888 176.870 -0.045 0.000 1.065 117 L CA -0.127 54.685 54.840 -0.047 0.000 0.806 117 L CB 0.867 42.919 42.059 -0.012 0.000 1.175 117 L HN 0.424 nan 8.230 nan 0.000 0.431 118 V N 5.469 125.355 119.914 -0.047 0.000 2.709 118 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 118 V C -0.707 175.380 176.094 -0.012 0.000 1.062 118 V CA -0.796 61.447 62.300 -0.095 0.000 0.901 118 V CB 1.991 33.659 31.823 -0.259 0.000 1.003 118 V HN 0.562 nan 8.190 nan 0.000 0.425 119 V N 4.386 124.293 119.914 -0.012 0.000 2.513 119 V HA 0.607 4.727 4.120 -0.000 0.000 0.299 119 V C -0.515 175.546 176.094 -0.055 0.000 1.035 119 V CA -0.190 62.171 62.300 0.101 0.000 0.889 119 V CB 1.527 33.429 31.823 0.133 0.000 0.988 119 V HN 0.921 nan 8.190 nan 0.000 0.440 120 H N 3.329 122.460 119.070 0.101 0.000 2.615 120 H HA 0.329 4.885 4.556 -0.000 0.000 0.346 120 H C 0.606 176.070 175.328 0.226 0.000 1.200 120 H CA -0.067 56.055 56.048 0.125 0.000 1.264 120 H CB 2.096 31.927 29.762 0.115 0.000 1.699 120 H HN 0.837 nan 8.280 nan 0.000 0.567 121 E N 0.981 121.373 120.200 0.320 0.000 2.077 121 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 121 E C -0.320 176.414 176.600 0.223 0.000 0.989 121 E CA 1.241 57.800 56.400 0.265 0.000 0.800 121 E CB 0.377 30.181 29.700 0.174 0.000 0.746 121 E HN 0.420 nan 8.360 nan 0.000 0.452 122 K N -0.878 119.608 120.400 0.143 0.000 2.349 122 K HA 0.570 4.890 4.320 -0.000 0.000 0.243 122 K C -0.864 175.714 176.600 -0.037 0.000 1.058 122 K CA -0.630 55.651 56.287 -0.010 0.000 0.871 122 K CB 1.465 33.978 32.500 0.021 0.000 1.337 122 K HN 0.009 nan 8.250 nan 0.000 0.469 123 A N 1.159 123.934 122.820 -0.075 0.000 2.462 123 A HA 0.033 4.353 4.320 -0.000 0.000 0.243 123 A C -0.281 177.320 177.584 0.029 0.000 1.076 123 A CA 0.075 52.092 52.037 -0.033 0.000 0.773 123 A CB 0.011 18.989 19.000 -0.037 0.000 1.010 123 A HN 0.643 nan 8.150 nan 0.000 0.493 124 D N 1.175 121.620 120.400 0.075 0.000 2.312 124 D HA 0.145 4.785 4.640 -0.000 0.000 0.252 124 D C 0.299 176.677 176.300 0.130 0.000 1.150 124 D CA -0.193 53.897 54.000 0.149 0.000 0.870 124 D CB 1.062 42.026 40.800 0.272 0.000 1.153 124 D HN 0.539 nan 8.370 nan 0.000 0.457 125 D N 3.750 124.223 120.400 0.121 0.000 2.349 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.224 125 D C 1.209 177.572 176.300 0.106 0.000 1.029 125 D CA -0.053 54.001 54.000 0.089 0.000 0.879 125 D CB -0.518 40.316 40.800 0.058 0.000 0.906 125 D HN 0.559 nan 8.370 nan 0.000 0.528 126 L N -1.408 119.918 121.223 0.173 0.000 4.232 126 L HA -0.225 4.114 4.340 -0.000 0.000 0.415 126 L C 1.294 178.190 176.870 0.043 0.000 1.168 126 L CA 0.198 55.090 54.840 0.086 0.000 0.966 126 L CB -2.240 39.836 42.059 0.028 0.000 2.052 126 L HN 0.419 nan 8.230 nan 0.000 0.887 127 G N -0.874 108.034 108.800 0.179 0.000 2.148 127 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 127 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 127 G C 0.646 175.573 174.900 0.044 0.000 0.981 127 G CA 0.557 45.731 45.100 0.124 0.000 0.670 127 G HN 0.385 nan 8.290 nan 0.000 0.528 128 K N 0.348 120.772 120.400 0.040 0.000 2.399 128 K HA 0.296 4.616 4.320 -0.000 0.000 0.204 128 K C 2.047 178.659 176.600 0.020 0.000 1.023 128 K CA 0.490 56.789 56.287 0.019 0.000 1.127 128 K CB 0.579 33.087 32.500 0.013 0.000 0.856 128 K HN 0.372 nan 8.250 nan 0.000 0.514 129 G N 1.158 109.974 108.800 0.027 0.000 2.534 129 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 129 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 129 G C 0.989 175.896 174.900 0.011 0.000 1.128 129 G CA 0.507 45.619 45.100 0.019 0.000 0.784 129 G HN 0.392 nan 8.290 nan 0.000 0.542 130 G N -0.001 108.804 108.800 0.009 0.000 2.182 130 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 130 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 130 G C -0.033 174.869 174.900 0.003 0.000 1.042 130 G CA 0.316 45.419 45.100 0.005 0.000 0.775 130 G HN 1.043 nan 8.290 nan 0.000 0.501 131 N N -1.691 117.011 118.700 0.003 0.000 2.610 131 N HA 0.355 5.095 4.740 -0.000 0.000 0.264 131 N C 0.559 176.067 175.510 -0.003 0.000 1.348 131 N CA -0.579 52.471 53.050 -0.001 0.000 0.819 131 N CB 0.957 39.444 38.487 -0.001 0.000 1.521 131 N HN 0.005 nan 8.380 nan 0.000 0.497 132 E N 0.217 120.413 120.200 -0.006 0.000 2.130 132 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 132 E C 0.918 177.507 176.600 -0.019 0.000 0.998 132 E CA 1.640 58.034 56.400 -0.010 0.000 0.806 132 E CB 0.057 29.752 29.700 -0.009 0.000 0.738 132 E HN 0.588 nan 8.360 nan 0.000 0.459 133 E N 0.451 120.637 120.200 -0.022 0.000 2.153 133 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 133 E C 1.960 178.527 176.600 -0.056 0.000 0.988 133 E CA 1.030 57.406 56.400 -0.041 0.000 0.811 133 E CB -0.218 29.463 29.700 -0.031 0.000 0.746 133 E HN 0.043 nan 8.360 nan 0.000 0.466 134 S N -0.880 114.805 115.700 -0.025 0.000 2.359 134 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 134 S C 1.798 176.411 174.600 0.022 0.000 1.035 134 S CA 2.021 60.219 58.200 -0.003 0.000 1.018 134 S CB -0.627 62.586 63.200 0.022 0.000 0.876 134 S HN 0.554 nan 8.310 nan 0.000 0.448 135 T N -1.568 112.996 114.554 0.016 0.000 3.194 135 T HA 0.318 4.668 4.350 -0.000 0.000 0.251 135 T C 1.270 175.992 174.700 0.037 0.000 1.132 135 T CA 0.159 62.281 62.100 0.037 0.000 1.028 135 T CB 0.152 69.026 68.868 0.009 0.000 0.976 135 T HN 0.314 nan 8.240 nan 0.000 0.535 136 K N 0.839 121.219 120.400 -0.034 0.000 2.312 136 K HA 0.088 4.407 4.320 -0.000 0.000 0.206 136 K C 2.103 178.510 176.600 -0.321 0.000 1.121 136 K CA 1.066 57.306 56.287 -0.079 0.000 0.923 136 K CB 0.593 33.035 32.500 -0.097 0.000 1.162 136 K HN 0.399 nan 8.250 nan 0.000 0.478 137 T N -4.299 109.986 114.554 -0.447 0.000 2.975 137 T HA 0.225 4.575 4.350 -0.000 0.000 0.261 137 T C 1.143 175.417 174.700 -0.710 0.000 0.984 137 T CA 0.573 62.276 62.100 -0.662 0.000 0.911 137 T CB 1.168 69.843 68.868 -0.322 0.000 1.127 137 T HN 0.299 nan 8.240 nan 0.000 0.514 138 G N 2.557 111.044 108.800 -0.522 0.000 2.159 138 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.256 138 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.256 138 G C 0.363 175.238 174.900 -0.041 0.000 0.977 138 G CA 0.061 45.066 45.100 -0.160 0.000 0.652 138 G HN 0.636 nan 8.290 nan 0.000 0.531 139 N N -1.865 116.791 118.700 -0.073 0.000 2.735 139 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 139 N C 1.264 176.772 175.510 -0.004 0.000 1.083 139 N CA 1.430 54.466 53.050 -0.023 0.000 0.703 139 N CB -1.332 37.154 38.487 -0.003 0.000 1.005 139 N HN 1.598 nan 8.380 nan 0.000 0.550 140 A N -0.227 122.573 122.820 -0.033 0.000 2.238 140 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 140 A C 1.543 179.172 177.584 0.076 0.000 1.177 140 A CA 1.369 53.386 52.037 -0.032 0.000 0.804 140 A CB -0.139 18.744 19.000 -0.195 0.000 0.823 140 A HN 1.129 nan 8.150 nan 0.000 0.482 141 G N -0.116 108.744 108.800 0.101 0.000 2.598 141 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.244 141 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.244 141 G C 0.404 175.483 174.900 0.299 0.000 1.302 141 G CA 0.240 45.438 45.100 0.163 0.000 0.903 141 G HN 1.766 nan 8.290 nan 0.000 0.575 142 S N -0.327 115.501 115.700 0.213 0.000 2.589 142 S HA 0.515 4.985 4.470 -0.000 0.000 0.265 142 S C 0.514 175.189 174.600 0.125 0.000 1.342 142 S CA 0.428 58.728 58.200 0.167 0.000 1.005 142 S CB 0.853 64.105 63.200 0.087 0.000 0.909 142 S HN 0.816 nan 8.310 nan 0.000 0.555 143 R N 1.605 122.085 120.500 -0.034 0.000 2.205 143 R HA 0.326 4.666 4.340 -0.000 0.000 0.342 143 R C 0.514 176.730 176.300 -0.141 0.000 1.058 143 R CA -0.285 55.660 56.100 -0.260 0.000 0.904 143 R CB 0.268 30.404 30.300 -0.273 0.000 1.089 143 R HN 0.642 nan 8.270 nan 0.000 0.471 144 L N 1.367 122.515 121.223 -0.124 0.000 2.209 144 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 144 L C 0.822 177.648 176.870 -0.073 0.000 1.094 144 L CA 0.523 55.323 54.840 -0.066 0.000 0.790 144 L CB 0.046 42.080 42.059 -0.041 0.000 0.932 144 L HN 0.625 nan 8.230 nan 0.000 0.447 145 A N -0.969 121.795 122.820 -0.093 0.000 2.605 145 A HA 0.610 4.930 4.320 -0.000 0.000 0.294 145 A C -1.168 176.370 177.584 -0.077 0.000 1.062 145 A CA -0.512 51.483 52.037 -0.069 0.000 0.682 145 A CB 1.269 20.240 19.000 -0.049 0.000 1.278 145 A HN 0.231 nan 8.150 nan 0.000 0.410 146 C N -0.874 118.391 119.300 -0.058 0.000 3.306 146 C HA 1.051 5.511 4.460 -0.000 0.000 0.335 146 C C 0.055 175.027 174.990 -0.031 0.000 1.382 146 C CA 0.026 59.011 59.018 -0.055 0.000 1.254 146 C CB 1.203 28.887 27.740 -0.095 0.000 1.555 146 C HN 2.552 nan 8.230 nan 0.000 0.463 147 G N -0.118 108.669 108.800 -0.022 0.000 2.646 147 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 147 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 147 G C -1.661 173.227 174.900 -0.020 0.000 1.445 147 G CA -0.469 44.622 45.100 -0.015 0.000 0.814 147 G HN 1.339 nan 8.290 nan 0.000 0.495 148 V N 1.125 121.025 119.914 -0.024 0.000 2.583 148 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 148 V C 0.545 176.609 176.094 -0.051 0.000 1.051 148 V CA -0.290 61.986 62.300 -0.040 0.000 1.010 148 V CB 1.213 33.015 31.823 -0.036 0.000 0.988 148 V HN 0.523 nan 8.190 nan 0.000 0.478 149 I N 4.333 124.844 120.570 -0.097 0.000 2.396 149 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 149 I C 0.956 176.995 176.117 -0.130 0.000 1.056 149 I CA 0.547 61.761 61.300 -0.143 0.000 1.365 149 I CB 0.691 38.499 38.000 -0.321 0.000 1.407 149 I HN 0.740 nan 8.210 nan 0.000 0.509 150 G N 6.510 115.261 108.800 -0.082 0.000 2.473 150 G HA2 0.659 4.619 3.960 -0.000 0.000 0.321 150 G HA3 0.659 4.619 3.960 -0.000 0.000 0.321 150 G C -0.453 174.416 174.900 -0.051 0.000 1.200 150 G CA -0.820 44.243 45.100 -0.061 0.000 0.963 150 G HN 0.478 nan 8.290 nan 0.000 0.483 151 I N 1.228 121.774 120.570 -0.041 0.000 2.618 151 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 151 I C 0.898 177.013 176.117 -0.004 0.000 1.146 151 I CA 0.207 61.494 61.300 -0.023 0.000 1.425 151 I CB 0.980 38.968 38.000 -0.019 0.000 1.383 151 I HN 0.491 nan 8.210 nan 0.000 0.562 152 A N 6.461 129.289 122.820 0.013 0.000 2.354 152 A HA 0.487 4.807 4.320 -0.000 0.000 0.321 152 A C -0.356 177.247 177.584 0.032 0.000 1.125 152 A CA -0.590 51.461 52.037 0.023 0.000 0.799 152 A CB 1.452 20.470 19.000 0.031 0.000 1.293 152 A HN 0.726 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481