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 1e9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSAVCVLSG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADSN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N 0.657 115.231 114.554 0.033 0.000 2.990 2 T HA 0.391 4.741 4.350 0.000 0.000 0.250 2 T C 0.413 175.153 174.700 0.067 0.000 1.041 2 T CA 1.221 63.347 62.100 0.044 0.000 1.010 2 T CB 0.049 68.939 68.868 0.036 0.000 1.003 2 T HN 0.710 nan 8.240 nan 0.000 0.499 3 S N 0.446 116.189 115.700 0.072 0.000 2.540 3 S HA 0.830 5.300 4.470 0.000 0.000 0.275 3 S C -0.944 173.729 174.600 0.120 0.000 1.123 3 S CA -0.764 57.503 58.200 0.112 0.000 0.907 3 S CB 2.152 65.410 63.200 0.097 0.000 1.081 3 S HN 0.443 nan 8.310 nan 0.000 0.476 4 A N 1.363 124.302 122.820 0.199 0.000 2.569 4 A HA 0.979 5.299 4.320 0.000 0.000 0.290 4 A C -1.392 176.398 177.584 0.344 0.000 1.136 4 A CA -0.852 51.288 52.037 0.172 0.000 0.710 4 A CB 1.553 20.548 19.000 -0.009 0.000 1.303 4 A HN 0.951 nan 8.150 nan 0.000 0.413 5 V N -1.165 118.898 119.914 0.248 0.000 3.147 5 V HA 0.725 4.845 4.120 0.000 0.000 0.306 5 V C -1.533 174.662 176.094 0.169 0.000 1.209 5 V CA -0.153 62.271 62.300 0.207 0.000 1.023 5 V CB 1.892 33.767 31.823 0.086 0.000 1.059 5 V HN 1.868 nan 8.190 nan 0.000 0.435 6 C N 4.504 123.879 119.300 0.125 0.000 2.811 6 C HA 0.766 5.226 4.460 0.000 0.000 0.352 6 C C -1.149 173.853 174.990 0.020 0.000 1.098 6 C CA -0.300 58.779 59.018 0.102 0.000 1.295 6 C CB 0.802 28.682 27.740 0.233 0.000 1.758 6 C HN 0.850 nan 8.230 nan 0.000 0.488 7 V N 7.107 127.025 119.914 0.005 0.000 2.370 7 V HA 0.423 4.543 4.120 0.000 0.000 0.279 7 V C 0.001 176.095 176.094 0.001 0.000 1.029 7 V CA -0.287 62.007 62.300 -0.010 0.000 0.870 7 V CB 1.399 33.215 31.823 -0.012 0.000 0.984 7 V HN 0.748 nan 8.190 nan 0.000 0.451 8 L N 4.598 125.821 121.223 0.001 0.000 2.276 8 L HA 0.625 4.965 4.340 0.000 0.000 0.286 8 L C 0.268 177.130 176.870 -0.012 0.000 1.061 8 L CA 0.305 55.145 54.840 0.001 0.000 0.807 8 L CB 1.229 43.297 42.059 0.015 0.000 1.177 8 L HN 0.628 nan 8.230 nan 0.000 0.429 9 S N 0.948 116.639 115.700 -0.016 0.000 2.595 9 S HA 0.914 5.385 4.470 0.000 0.000 0.281 9 S C -0.055 174.532 174.600 -0.023 0.000 1.117 9 S CA -0.452 57.737 58.200 -0.018 0.000 0.873 9 S CB 2.341 65.533 63.200 -0.014 0.000 1.108 9 S HN 0.834 nan 8.310 nan 0.000 0.477 10 G N 0.061 108.848 108.800 -0.021 0.000 2.753 10 G HA2 0.440 4.400 3.960 0.000 0.000 0.303 10 G HA3 0.440 4.400 3.960 0.000 0.000 0.303 10 G C -1.076 173.815 174.900 -0.015 0.000 1.242 10 G CA -0.497 44.590 45.100 -0.021 0.000 0.810 10 G HN 0.541 nan 8.290 nan 0.000 0.515 11 D N -0.156 120.237 120.400 -0.012 0.000 2.354 11 D HA 0.163 4.803 4.640 0.000 0.000 0.209 11 D C 1.410 177.706 176.300 -0.007 0.000 1.015 11 D CA 0.815 54.810 54.000 -0.008 0.000 0.867 11 D CB 0.919 41.716 40.800 -0.004 0.000 0.933 11 D HN 0.406 nan 8.370 nan 0.000 0.520 12 G N 1.321 110.116 108.800 -0.009 0.000 2.736 12 G HA2 0.305 4.265 3.960 0.000 0.000 0.229 12 G HA3 0.305 4.265 3.960 0.000 0.000 0.229 12 G C -1.661 173.231 174.900 -0.013 0.000 1.380 12 G CA -0.546 44.548 45.100 -0.009 0.000 1.040 12 G HN -0.113 nan 8.290 nan 0.000 0.568 13 P HA 0.152 nan 4.420 nan 0.000 0.255 13 P C 0.093 177.376 177.300 -0.029 0.000 1.248 13 P CA -0.053 63.035 63.100 -0.019 0.000 0.807 13 P CB 0.320 32.010 31.700 -0.016 0.000 1.150 14 V N 2.728 122.620 119.914 -0.037 0.000 2.555 14 V HA 0.136 4.256 4.120 0.000 0.000 0.286 14 V C 0.640 176.709 176.094 -0.042 0.000 1.044 14 V CA 0.300 62.568 62.300 -0.052 0.000 1.026 14 V CB 0.516 32.296 31.823 -0.072 0.000 0.981 14 V HN 0.306 nan 8.190 nan 0.000 0.480 15 Q N 3.781 123.555 119.800 -0.043 0.000 2.590 15 Q HA 0.867 5.207 4.340 0.000 0.000 0.295 15 Q C -0.520 175.459 176.000 -0.035 0.000 0.973 15 Q CA -0.859 54.925 55.803 -0.033 0.000 0.768 15 Q CB 2.787 31.511 28.738 -0.025 0.000 1.479 15 Q HN 0.848 nan 8.270 nan 0.000 0.419 16 G N -0.100 108.684 108.800 -0.027 0.000 2.368 16 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 16 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 16 G C -1.646 173.234 174.900 -0.034 0.000 1.467 16 G CA -0.481 44.600 45.100 -0.032 0.000 0.804 16 G HN 0.508 nan 8.290 nan 0.000 0.535 17 T N 1.081 115.603 114.554 -0.053 0.000 2.879 17 T HA 0.596 4.946 4.350 0.000 0.000 0.290 17 T C -0.589 174.010 174.700 -0.167 0.000 0.993 17 T CA -0.410 61.623 62.100 -0.111 0.000 0.975 17 T CB 1.170 69.972 68.868 -0.111 0.000 0.981 17 T HN 0.431 nan 8.240 nan 0.000 0.439 18 I N 3.559 124.002 120.570 -0.212 0.000 2.474 18 I HA 0.425 4.595 4.170 0.000 0.000 0.294 18 I C 0.034 175.895 176.117 -0.428 0.000 1.005 18 I CA -0.820 60.334 61.300 -0.244 0.000 1.113 18 I CB 1.637 39.574 38.000 -0.104 0.000 1.289 18 I HN 0.625 nan 8.210 nan 0.000 0.436 19 H N 5.404 124.320 119.070 -0.255 0.000 2.569 19 H HA 0.581 5.137 4.556 -0.000 0.000 0.357 19 H C -1.305 173.804 175.328 -0.364 0.000 1.153 19 H CA -0.349 55.613 56.048 -0.142 0.000 1.193 19 H CB 2.345 32.078 29.762 -0.048 0.000 1.602 19 H HN 0.277 nan 8.280 nan 0.000 0.523 20 F N 0.514 120.563 119.950 0.165 0.000 2.556 20 F HA 0.300 4.827 4.527 -0.000 0.000 0.314 20 F C 0.205 176.059 175.800 0.090 0.000 1.106 20 F CA -0.638 57.426 58.000 0.108 0.000 0.911 20 F CB 2.371 41.415 39.000 0.073 0.000 1.190 20 F HN 0.416 nan 8.300 nan 0.000 0.448 21 E N 1.691 122.026 120.200 0.226 0.000 2.278 21 E HA 0.698 5.048 4.350 0.000 0.000 0.272 21 E C -1.386 175.287 176.600 0.121 0.000 0.890 21 E CA -0.936 55.552 56.400 0.146 0.000 0.770 21 E CB 1.896 31.650 29.700 0.090 0.000 1.212 21 E HN 0.777 nan 8.360 nan 0.000 0.415 22 A N 4.488 127.368 122.820 0.099 0.000 2.450 22 A HA 0.328 4.648 4.320 0.000 0.000 0.255 22 A C -0.447 177.173 177.584 0.060 0.000 1.096 22 A CA 0.156 52.240 52.037 0.079 0.000 0.778 22 A CB 0.274 19.312 19.000 0.063 0.000 1.031 22 A HN 0.528 nan 8.150 nan 0.000 0.494 23 K N 2.427 122.861 120.400 0.056 0.000 2.637 23 K HA 0.506 4.826 4.320 0.000 0.000 0.248 23 K C 0.572 177.194 176.600 0.038 0.000 0.971 23 K CA 0.152 56.465 56.287 0.042 0.000 0.858 23 K CB 1.701 34.224 32.500 0.040 0.000 1.170 23 K HN 1.498 nan 8.250 nan 0.000 0.443 24 G N 3.120 111.939 108.800 0.031 0.000 2.556 24 G HA2 -0.342 3.618 3.960 0.000 0.000 0.283 24 G HA3 -0.342 3.618 3.960 0.000 0.000 0.283 24 G C 0.006 174.925 174.900 0.032 0.000 1.177 24 G CA 0.611 45.728 45.100 0.027 0.000 0.978 24 G HN 0.786 nan 8.290 nan 0.000 0.554 25 D N 1.146 121.566 120.400 0.033 0.000 2.491 25 D HA 0.368 5.008 4.640 0.000 0.000 0.228 25 D C 1.063 177.394 176.300 0.051 0.000 1.183 25 D CA 1.041 55.064 54.000 0.038 0.000 0.827 25 D CB -0.407 40.412 40.800 0.032 0.000 0.989 25 D HN 0.979 nan 8.370 nan 0.000 0.494 26 T N -3.244 111.343 114.554 0.055 0.000 2.926 26 T HA 0.672 5.022 4.350 0.000 0.000 0.289 26 T C -0.433 174.317 174.700 0.084 0.000 1.054 26 T CA -0.819 61.322 62.100 0.069 0.000 1.015 26 T CB 1.910 70.814 68.868 0.060 0.000 1.167 26 T HN -0.141 nan 8.240 nan 0.000 0.526 27 V N 1.342 121.320 119.914 0.106 0.000 2.495 27 V HA 0.563 4.683 4.120 0.000 0.000 0.298 27 V C -0.352 175.819 176.094 0.128 0.000 1.031 27 V CA -0.817 61.566 62.300 0.139 0.000 0.871 27 V CB 1.816 33.755 31.823 0.193 0.000 0.988 27 V HN 0.883 nan 8.190 nan 0.000 0.432 28 V N 5.359 125.341 119.914 0.114 0.000 2.394 28 V HA 0.446 4.566 4.120 0.000 0.000 0.282 28 V C -0.180 175.947 176.094 0.054 0.000 1.031 28 V CA -0.490 61.854 62.300 0.074 0.000 0.881 28 V CB 1.763 33.616 31.823 0.050 0.000 0.982 28 V HN 0.612 nan 8.190 nan 0.000 0.451 29 V N 4.920 124.840 119.914 0.011 0.000 2.357 29 V HA 0.673 4.793 4.120 0.000 0.000 0.284 29 V C 0.270 176.304 176.094 -0.100 0.000 1.018 29 V CA -0.269 61.956 62.300 -0.125 0.000 0.841 29 V CB 1.628 33.414 31.823 -0.061 0.000 0.991 29 V HN 1.056 nan 8.190 nan 0.000 0.437 30 T N 1.153 115.633 114.554 -0.122 0.000 2.887 30 T HA 1.005 5.355 4.350 0.000 0.000 0.292 30 T C -0.037 174.641 174.700 -0.038 0.000 1.087 30 T CA -0.195 61.872 62.100 -0.055 0.000 1.009 30 T CB 2.315 71.174 68.868 -0.014 0.000 1.203 30 T HN 1.557 nan 8.240 nan 0.000 0.518 31 G N 0.254 109.043 108.800 -0.018 0.000 2.340 31 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 31 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 31 G C -0.969 173.900 174.900 -0.051 0.000 1.312 31 G CA -0.192 44.908 45.100 -0.001 0.000 0.942 31 G HN 1.941 nan 8.290 nan 0.000 0.495 32 S N -1.398 114.269 115.700 -0.055 0.000 2.556 32 S HA 0.828 5.298 4.470 0.000 0.000 0.271 32 S C -1.097 173.456 174.600 -0.078 0.000 1.135 32 S CA -0.821 57.336 58.200 -0.072 0.000 0.858 32 S CB 2.047 65.220 63.200 -0.045 0.000 1.114 32 S HN 1.142 nan 8.310 nan 0.000 0.468 33 I N 1.949 122.462 120.570 -0.095 0.000 2.533 33 I HA 0.551 4.721 4.170 0.000 0.000 0.290 33 I C -0.098 175.968 176.117 -0.085 0.000 1.056 33 I CA -0.516 60.728 61.300 -0.093 0.000 1.057 33 I CB 2.605 40.528 38.000 -0.128 0.000 1.240 33 I HN 0.965 nan 8.210 nan 0.000 0.423 34 T N 0.427 114.940 114.554 -0.069 0.000 2.940 34 T HA 0.706 5.056 4.350 0.000 0.000 0.288 34 T C 0.764 175.424 174.700 -0.066 0.000 1.045 34 T CA -0.116 61.949 62.100 -0.060 0.000 1.018 34 T CB 1.796 70.640 68.868 -0.040 0.000 1.151 34 T HN 1.114 nan 8.240 nan 0.000 0.529 35 G N 0.189 108.956 108.800 -0.055 0.000 2.143 35 G HA2 -0.181 3.779 3.960 0.000 0.000 0.249 35 G HA3 -0.181 3.779 3.960 0.000 0.000 0.249 35 G C -0.097 174.760 174.900 -0.071 0.000 0.981 35 G CA 0.255 45.324 45.100 -0.051 0.000 0.665 35 G HN 0.851 nan 8.290 nan 0.000 0.528 36 L N 0.995 122.156 121.223 -0.104 0.000 2.439 36 L HA 0.619 4.959 4.340 0.000 0.000 0.259 36 L C 1.465 178.319 176.870 -0.026 0.000 1.129 36 L CA -0.285 54.454 54.840 -0.168 0.000 0.803 36 L CB 1.006 42.866 42.059 -0.331 0.000 1.161 36 L HN 0.332 nan 8.230 nan 0.000 0.462 37 T N -1.934 112.668 114.554 0.079 0.000 2.897 37 T HA 0.215 4.565 4.350 0.000 0.000 0.294 37 T C -0.069 174.757 174.700 0.210 0.000 1.004 37 T CA -0.977 61.213 62.100 0.149 0.000 1.106 37 T CB 0.811 69.782 68.868 0.171 0.000 0.949 37 T HN 0.656 nan 8.240 nan 0.000 0.520 38 E N 1.543 121.808 120.200 0.108 0.000 2.437 38 E HA 0.433 4.783 4.350 0.000 0.000 0.263 38 E C 0.668 177.312 176.600 0.074 0.000 1.030 38 E CA -0.520 55.931 56.400 0.085 0.000 0.934 38 E CB -0.202 29.522 29.700 0.040 0.000 0.943 38 E HN 1.265 nan 8.360 nan 0.000 0.444 39 G N 1.973 110.803 108.800 0.050 0.000 2.362 39 G HA2 -0.103 3.857 3.960 0.000 0.000 0.517 39 G HA3 -0.103 3.857 3.960 0.000 0.000 0.517 39 G C -1.450 173.410 174.900 -0.066 0.000 1.256 39 G CA -0.454 44.628 45.100 -0.030 0.000 1.027 39 G HN 0.626 nan 8.290 nan 0.000 0.491 40 D N 0.563 120.871 120.400 -0.154 0.000 2.264 40 D HA 0.647 5.287 4.640 0.000 0.000 0.249 40 D C -0.101 175.989 176.300 -0.350 0.000 1.070 40 D CA 0.483 54.407 54.000 -0.128 0.000 0.912 40 D CB 0.983 41.745 40.800 -0.062 0.000 1.193 40 D HN 0.471 nan 8.370 nan 0.000 0.427 41 H N -0.975 118.118 119.070 0.038 0.000 2.877 41 H HA 0.482 5.038 4.556 0.000 0.000 0.347 41 H C 0.436 175.836 175.328 0.120 0.000 1.042 41 H CA -0.773 55.323 56.048 0.080 0.000 1.276 41 H CB 1.662 31.458 29.762 0.058 0.000 1.681 41 H HN 0.394 nan 8.280 nan 0.000 0.521 42 G N 1.415 110.383 108.800 0.280 0.000 2.491 42 G HA2 0.264 4.224 3.960 0.000 0.000 0.238 42 G HA3 0.264 4.224 3.960 0.000 0.000 0.238 42 G C -1.065 173.982 174.900 0.247 0.000 1.277 42 G CA 0.117 45.344 45.100 0.211 0.000 0.851 42 G HN 0.437 nan 8.290 nan 0.000 0.573 43 F N 2.158 121.869 119.950 -0.398 0.000 2.745 43 F HA 0.476 5.002 4.527 -0.000 0.000 0.343 43 F C -0.599 174.975 175.800 -0.377 0.000 1.196 43 F CA -0.966 56.872 58.000 -0.270 0.000 1.021 43 F CB 0.970 39.920 39.000 -0.083 0.000 1.297 43 F HN 0.624 nan 8.300 nan 0.000 0.486 44 H N 2.591 121.659 119.070 -0.003 0.000 2.928 44 H HA 0.693 5.249 4.556 0.000 0.000 0.371 44 H C -1.197 174.107 175.328 -0.039 0.000 1.186 44 H CA -1.408 54.601 56.048 -0.064 0.000 1.134 44 H CB 2.088 31.769 29.762 -0.135 0.000 1.824 44 H HN 0.210 nan 8.280 nan 0.000 0.554 45 V N 2.661 122.632 119.914 0.095 0.000 2.406 45 V HA 0.107 4.227 4.120 0.000 0.000 0.272 45 V C 0.208 176.413 176.094 0.185 0.000 1.043 45 V CA -0.337 62.022 62.300 0.097 0.000 0.915 45 V CB 0.085 31.940 31.823 0.054 0.000 0.988 45 V HN 0.705 nan 8.190 nan 0.000 0.466 46 H N 2.765 121.875 119.070 0.067 0.000 2.508 46 H HA 0.215 4.771 4.556 0.000 0.000 0.344 46 H C 0.701 175.977 175.328 -0.086 0.000 1.192 46 H CA -0.452 55.642 56.048 0.077 0.000 1.290 46 H CB 2.103 31.926 29.762 0.102 0.000 1.571 46 H HN 0.655 nan 8.280 nan 0.000 0.555 47 Q N 1.328 121.074 119.800 -0.090 0.000 2.020 47 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 47 Q C -0.412 175.231 176.000 -0.594 0.000 0.982 47 Q CA 1.499 57.031 55.803 -0.451 0.000 0.838 47 Q CB 0.242 28.505 28.738 -0.793 0.000 0.899 47 Q HN 0.323 nan 8.270 nan 0.000 0.423 48 F N -1.269 118.691 119.950 0.017 0.000 2.458 48 F HA 0.440 4.967 4.527 -0.000 0.000 0.330 48 F C 0.895 176.676 175.800 -0.032 0.000 1.082 48 F CA -0.833 57.155 58.000 -0.020 0.000 0.995 48 F CB 1.473 40.473 39.000 0.000 0.000 1.170 48 F HN -0.059 nan 8.300 nan 0.000 0.478 49 G N 0.926 109.815 108.800 0.148 0.000 3.709 49 G HA2 0.102 4.062 3.960 0.000 0.000 0.272 49 G HA3 0.102 4.062 3.960 0.000 0.000 0.272 49 G C -0.853 174.082 174.900 0.059 0.000 1.259 49 G CA -0.120 45.012 45.100 0.053 0.000 1.512 49 G HN 0.489 nan 8.290 nan 0.000 0.625 50 D N 0.369 120.821 120.400 0.087 0.000 2.414 50 D HA 0.127 4.767 4.640 0.000 0.000 0.232 50 D C 0.113 176.429 176.300 0.026 0.000 1.070 50 D CA -0.679 53.345 54.000 0.040 0.000 0.839 50 D CB 1.194 42.007 40.800 0.022 0.000 1.079 50 D HN 0.093 nan 8.370 nan 0.000 0.521 51 N N 1.985 120.689 118.700 0.007 0.000 2.273 51 N HA -0.032 4.708 4.740 0.000 0.000 0.231 51 N C 1.276 176.782 175.510 -0.006 0.000 1.134 51 N CA 0.252 53.302 53.050 -0.001 0.000 0.856 51 N CB 0.317 38.800 38.487 -0.005 0.000 1.068 51 N HN 0.365 nan 8.380 nan 0.000 0.510 52 T N -2.524 112.025 114.554 -0.009 0.000 2.915 52 T HA -0.102 4.248 4.350 0.000 0.000 0.269 52 T C 0.862 175.555 174.700 -0.011 0.000 1.071 52 T CA 1.106 63.198 62.100 -0.013 0.000 1.132 52 T CB -0.116 68.739 68.868 -0.021 0.000 0.878 52 T HN 0.240 nan 8.240 nan 0.000 0.479 53 Q N 1.247 121.042 119.800 -0.008 0.000 2.462 53 Q HA 0.488 4.828 4.340 0.000 0.000 0.395 53 Q C 1.044 177.041 176.000 -0.005 0.000 0.911 53 Q CA -0.261 55.539 55.803 -0.006 0.000 1.112 53 Q CB 0.768 29.503 28.738 -0.005 0.000 1.350 53 Q HN 0.638 nan 8.270 nan 0.000 0.407 54 G N 0.452 109.247 108.800 -0.008 0.000 2.574 54 G HA2 -0.380 3.580 3.960 0.000 0.000 0.286 54 G HA3 -0.380 3.580 3.960 0.000 0.000 0.286 54 G C 0.781 175.671 174.900 -0.017 0.000 1.212 54 G CA 0.177 45.270 45.100 -0.012 0.000 0.979 54 G HN 0.503 nan 8.290 nan 0.000 0.557 55 c N 0.456 119.039 118.600 -0.028 0.000 2.514 55 c HA 0.251 4.821 4.570 0.000 0.000 0.271 55 c C 3.062 177.129 174.090 -0.038 0.000 1.399 55 c CA 1.550 57.848 56.329 -0.052 0.000 1.765 55 c CB -1.281 41.180 42.510 -0.083 0.000 1.893 55 c HN 0.806 nan 8.230 nan 0.000 0.531 56 T N 1.671 116.219 114.554 -0.010 0.000 2.833 56 T HA -0.128 4.222 4.350 0.000 0.000 0.269 56 T C 1.864 176.587 174.700 0.037 0.000 1.054 56 T CA 1.945 64.054 62.100 0.014 0.000 1.135 56 T CB -0.269 68.608 68.868 0.015 0.000 0.869 56 T HN 0.756 nan 8.240 nan 0.000 0.466 57 S N 1.158 116.878 115.700 0.033 0.000 2.603 57 S HA 0.332 4.802 4.470 0.000 0.000 0.220 57 S C 2.152 176.826 174.600 0.124 0.000 0.967 57 S CA 0.343 58.574 58.200 0.051 0.000 0.920 57 S CB -0.239 62.968 63.200 0.012 0.000 0.773 57 S HN 0.466 nan 8.310 nan 0.000 0.529 58 A N 1.623 124.513 122.820 0.118 0.000 2.121 58 A HA 0.467 4.787 4.320 0.000 0.000 0.218 58 A C 1.614 179.390 177.584 0.319 0.000 1.154 58 A CA 0.778 52.922 52.037 0.179 0.000 0.679 58 A CB -1.290 17.733 19.000 0.038 0.000 0.795 58 A HN 1.414 nan 8.150 nan 0.000 0.458 59 G N -1.057 107.929 108.800 0.310 0.000 2.693 59 G HA2 -0.145 3.815 3.960 0.000 0.000 0.226 59 G HA3 -0.145 3.815 3.960 0.000 0.000 0.226 59 G C -2.433 172.636 174.900 0.281 0.000 1.354 59 G CA -0.226 45.070 45.100 0.328 0.000 0.873 59 G HN 0.513 nan 8.290 nan 0.000 0.562 60 P HA 0.279 nan 4.420 nan 0.000 0.289 60 P C -0.030 177.093 177.300 -0.294 0.000 1.299 60 P CA -0.344 62.681 63.100 -0.125 0.000 0.766 60 P CB 0.271 31.862 31.700 -0.181 0.000 1.226 61 H N -1.392 117.372 119.070 -0.510 0.000 2.897 61 H HA 0.053 4.609 4.556 -0.000 0.000 0.347 61 H C 0.074 175.208 175.328 -0.324 0.000 1.068 61 H CA -0.633 55.092 56.048 -0.539 0.000 1.426 61 H CB -0.130 29.355 29.762 -0.462 0.000 1.410 61 H HN 0.263 nan 8.280 nan 0.000 0.597 62 F N 3.311 123.144 119.950 -0.196 0.000 2.557 62 F HA -0.007 4.520 4.527 0.000 0.000 0.384 62 F C 0.137 175.820 175.800 -0.195 0.000 1.057 62 F CA -0.464 57.415 58.000 -0.202 0.000 1.169 62 F CB -0.219 38.696 39.000 -0.143 0.000 1.070 62 F HN 0.512 nan 8.300 nan 0.000 0.554 63 N N 7.975 126.422 118.700 -0.421 0.000 2.716 63 N HA 0.334 5.074 4.740 0.000 0.000 0.245 63 N C -2.230 173.033 175.510 -0.412 0.000 1.495 63 N CA -1.450 51.339 53.050 -0.435 0.000 0.759 63 N CB 0.750 39.016 38.487 -0.369 0.000 1.261 63 N HN 0.235 nan 8.380 nan 0.000 0.515 64 P HA -0.009 nan 4.420 nan 0.000 0.223 64 P C 0.711 177.883 177.300 -0.214 0.000 1.151 64 P CA 0.693 63.579 63.100 -0.357 0.000 0.787 64 P CB 0.601 32.062 31.700 -0.399 0.000 0.788 65 L N -0.710 120.355 121.223 -0.263 0.000 2.653 65 L HA 0.168 4.508 4.340 0.000 0.000 0.231 65 L C 0.320 177.136 176.870 -0.090 0.000 1.153 65 L CA -0.133 54.619 54.840 -0.147 0.000 0.933 65 L CB -0.613 41.340 42.059 -0.175 0.000 1.175 65 L HN -0.180 nan 8.230 nan 0.000 0.473 66 S N 0.707 116.356 115.700 -0.085 0.000 3.524 66 S HA -0.183 4.287 4.470 0.000 0.000 0.377 66 S C 0.252 174.849 174.600 -0.006 0.000 0.949 66 S CA 0.950 59.128 58.200 -0.037 0.000 1.264 66 S CB -1.230 61.954 63.200 -0.027 0.000 0.918 66 S HN 0.473 nan 8.310 nan 0.000 0.517 67 K N 0.390 120.805 120.400 0.026 0.000 2.288 67 K HA 0.500 4.820 4.320 0.000 0.000 0.234 67 K C 0.376 177.012 176.600 0.060 0.000 1.037 67 K CA -1.053 55.243 56.287 0.014 0.000 0.914 67 K CB 1.071 33.545 32.500 -0.044 0.000 1.197 67 K HN 0.093 nan 8.250 nan 0.000 0.471 68 K N 0.665 121.035 120.400 -0.050 0.000 2.098 68 K HA 0.114 4.434 4.320 0.000 0.000 0.244 68 K C -0.220 176.115 176.600 -0.441 0.000 1.014 68 K CA -0.507 55.725 56.287 -0.092 0.000 0.917 68 K CB 0.461 32.925 32.500 -0.059 0.000 1.072 68 K HN 0.473 nan 8.250 nan 0.000 0.477 69 H N -0.827 117.881 119.070 -0.604 0.000 2.732 69 H HA 0.299 4.855 4.556 -0.000 0.000 0.351 69 H C -0.040 175.082 175.328 -0.345 0.000 1.090 69 H CA 0.928 56.541 56.048 -0.726 0.000 1.431 69 H CB 0.690 30.286 29.762 -0.277 0.000 1.447 69 H HN 0.659 nan 8.280 nan 0.000 0.582 70 G N 1.679 109.954 108.800 -0.874 0.000 2.782 70 G HA2 0.493 4.453 3.960 0.000 0.000 0.304 70 G HA3 0.493 4.453 3.960 0.000 0.000 0.304 70 G C -0.490 174.098 174.900 -0.521 0.000 1.315 70 G CA -0.508 44.281 45.100 -0.519 0.000 0.791 70 G HN 0.892 nan 8.290 nan 0.000 0.519 71 G N -0.913 107.739 108.800 -0.247 0.000 2.502 71 G HA2 0.572 4.532 3.960 0.000 0.000 0.305 71 G HA3 0.572 4.532 3.960 0.000 0.000 0.305 71 G C -1.117 173.719 174.900 -0.107 0.000 1.190 71 G CA -0.993 44.025 45.100 -0.137 0.000 0.933 71 G HN 0.330 nan 8.290 nan 0.000 0.503 72 P HA -0.045 nan 4.420 nan 0.000 0.220 72 P C 1.026 178.311 177.300 -0.025 0.000 1.148 72 P CA 1.150 64.237 63.100 -0.022 0.000 0.803 72 P CB 0.297 32.011 31.700 0.023 0.000 0.782 73 K N -0.824 119.560 120.400 -0.026 0.000 2.444 73 K HA 0.067 4.387 4.320 0.000 0.000 0.193 73 K C 0.268 176.846 176.600 -0.036 0.000 1.024 73 K CA 0.002 56.276 56.287 -0.022 0.000 1.077 73 K CB -0.018 32.474 32.500 -0.013 0.000 0.833 73 K HN 0.179 nan 8.250 nan 0.000 0.517 74 D N 1.169 121.534 120.400 -0.059 0.000 2.304 74 D HA -0.015 4.625 4.640 0.000 0.000 0.247 74 D C 0.739 176.997 176.300 -0.070 0.000 1.089 74 D CA 0.053 54.011 54.000 -0.069 0.000 0.910 74 D CB 1.585 42.325 40.800 -0.101 0.000 1.199 74 D HN 0.059 nan 8.370 nan 0.000 0.426 75 E N 0.643 120.807 120.200 -0.059 0.000 2.107 75 E HA -0.174 4.176 4.350 0.000 0.000 0.191 75 E C 0.017 176.572 176.600 -0.074 0.000 0.982 75 E CA 0.650 57.017 56.400 -0.054 0.000 0.809 75 E CB 0.319 29.995 29.700 -0.040 0.000 0.756 75 E HN 0.287 nan 8.360 nan 0.000 0.459 76 E N 0.828 120.975 120.200 -0.088 0.000 1.993 76 E HA 0.126 4.476 4.350 0.000 0.000 0.271 76 E C -1.011 175.485 176.600 -0.173 0.000 1.008 76 E CA -0.341 55.994 56.400 -0.110 0.000 0.814 76 E CB 0.240 29.885 29.700 -0.092 0.000 1.098 76 E HN 0.191 nan 8.360 nan 0.000 0.407 77 R N 1.944 122.327 120.500 -0.195 0.000 2.716 77 R HA 0.451 4.791 4.340 0.000 0.000 0.271 77 R C -0.851 175.312 176.300 -0.229 0.000 1.028 77 R CA -0.967 54.958 56.100 -0.292 0.000 0.883 77 R CB 0.686 30.847 30.300 -0.232 0.000 1.250 77 R HN 0.368 nan 8.270 nan 0.000 0.465 78 H N -0.353 118.626 119.070 -0.151 0.000 2.607 78 H HA 0.120 4.676 4.556 0.000 0.000 0.367 78 H C 1.080 176.293 175.328 -0.191 0.000 1.181 78 H CA -0.655 55.301 56.048 -0.154 0.000 1.402 78 H CB 1.618 31.341 29.762 -0.066 0.000 1.474 78 H HN 0.271 nan 8.280 nan 0.000 0.596 79 V N 2.052 121.873 119.914 -0.156 0.000 2.392 79 V HA -0.207 3.913 4.120 0.000 0.000 0.249 79 V C 2.304 178.388 176.094 -0.017 0.000 1.059 79 V CA 2.327 64.504 62.300 -0.205 0.000 1.051 79 V CB -0.731 30.794 31.823 -0.496 0.000 0.658 79 V HN 1.070 nan 8.190 nan 0.000 0.455 80 G N -0.527 108.301 108.800 0.048 0.000 2.776 80 G HA2 -0.089 3.871 3.960 0.000 0.000 0.209 80 G HA3 -0.089 3.871 3.960 0.000 0.000 0.209 80 G C 0.162 175.092 174.900 0.049 0.000 1.145 80 G CA -0.026 45.133 45.100 0.098 0.000 0.791 80 G HN 0.463 nan 8.290 nan 0.000 0.530 81 D N 0.747 121.164 120.400 0.028 0.000 2.402 81 D HA 0.209 4.849 4.640 0.000 0.000 0.235 81 D C 1.024 177.376 176.300 0.086 0.000 1.226 81 D CA 0.008 54.029 54.000 0.035 0.000 0.918 81 D CB 1.139 41.845 40.800 -0.157 0.000 1.043 81 D HN 0.123 nan 8.370 nan 0.000 0.506 82 L N 1.321 122.645 121.223 0.169 0.000 2.769 82 L HA 0.256 4.596 4.340 0.000 0.000 0.240 82 L C 1.489 178.479 176.870 0.199 0.000 1.163 82 L CA -0.285 54.654 54.840 0.165 0.000 0.962 82 L CB -0.221 41.948 42.059 0.183 0.000 1.258 82 L HN 0.536 nan 8.230 nan 0.000 0.513 83 G N 1.007 109.924 108.800 0.194 0.000 2.509 83 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 83 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 83 G C -0.298 174.708 174.900 0.176 0.000 1.169 83 G CA -0.441 44.758 45.100 0.164 0.000 0.953 83 G HN 0.295 nan 8.290 nan 0.000 0.563 84 N N -0.016 118.759 118.700 0.125 0.000 2.292 84 N HA 0.620 5.360 4.740 0.000 0.000 0.303 84 N C -0.008 175.517 175.510 0.024 0.000 1.140 84 N CA 0.222 53.330 53.050 0.097 0.000 0.788 84 N CB 2.323 40.848 38.487 0.064 0.000 1.361 84 N HN 1.243 nan 8.380 nan 0.000 0.489 85 V N -1.452 118.446 119.914 -0.027 0.000 2.732 85 V HA 0.730 4.850 4.120 0.000 0.000 0.310 85 V C 0.009 176.095 176.094 -0.014 0.000 1.053 85 V CA -0.434 61.792 62.300 -0.124 0.000 0.957 85 V CB 1.614 33.230 31.823 -0.344 0.000 1.018 85 V HN 0.566 nan 8.190 nan 0.000 0.452 86 T N 2.995 117.535 114.554 -0.023 0.000 2.786 86 T HA 0.773 5.123 4.350 0.000 0.000 0.283 86 T C 0.031 174.745 174.700 0.023 0.000 0.992 86 T CA 0.069 62.181 62.100 0.020 0.000 0.954 86 T CB 1.252 70.118 68.868 -0.003 0.000 0.934 86 T HN 1.322 nan 8.240 nan 0.000 0.440 87 A N 3.277 126.146 122.820 0.081 0.000 2.304 87 A HA 0.669 4.989 4.320 0.000 0.000 0.301 87 A C 0.323 177.926 177.584 0.033 0.000 1.132 87 A CA -0.833 51.232 52.037 0.047 0.000 0.819 87 A CB 0.337 19.378 19.000 0.069 0.000 1.094 87 A HN 0.864 nan 8.150 nan 0.000 0.492 88 D N 0.429 120.836 120.400 0.011 0.000 2.478 88 D HA 0.211 4.851 4.640 0.000 0.000 0.274 88 D C 1.314 177.622 176.300 0.013 0.000 1.234 88 D CA 0.229 54.234 54.000 0.008 0.000 1.069 88 D CB -0.167 40.632 40.800 -0.002 0.000 1.113 88 D HN 0.370 nan 8.370 nan 0.000 0.571 89 S N -1.062 114.643 115.700 0.008 0.000 2.442 89 S HA -0.168 4.302 4.470 0.000 0.000 0.236 89 S C 1.108 175.712 174.600 0.007 0.000 1.007 89 S CA 0.541 58.747 58.200 0.010 0.000 0.965 89 S CB -0.563 62.641 63.200 0.006 0.000 0.773 89 S HN 0.481 nan 8.310 nan 0.000 0.504 90 N N 1.386 120.088 118.700 0.002 0.000 2.383 90 N HA 0.178 4.918 4.740 0.000 0.000 0.192 90 N C 1.145 176.652 175.510 -0.005 0.000 1.141 90 N CA 0.748 53.797 53.050 -0.002 0.000 0.851 90 N CB 0.403 38.887 38.487 -0.005 0.000 0.976 90 N HN 0.688 nan 8.380 nan 0.000 0.465 91 G N 0.116 108.915 108.800 -0.002 0.000 2.136 91 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 91 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 91 G C -0.182 174.700 174.900 -0.030 0.000 0.989 91 G CA 0.032 45.125 45.100 -0.011 0.000 0.682 91 G HN 0.172 nan 8.290 nan 0.000 0.522 92 V N 0.548 120.448 119.914 -0.025 0.000 2.398 92 V HA 0.805 4.925 4.120 0.000 0.000 0.286 92 V C 0.523 176.593 176.094 -0.041 0.000 1.026 92 V CA -0.210 62.068 62.300 -0.037 0.000 0.868 92 V CB 1.610 33.415 31.823 -0.030 0.000 0.982 92 V HN 1.183 nan 8.190 nan 0.000 0.443 93 A N 6.437 129.217 122.820 -0.066 0.000 2.287 93 A HA 0.803 5.123 4.320 0.000 0.000 0.317 93 A C -0.662 176.861 177.584 -0.102 0.000 1.220 93 A CA -0.524 51.463 52.037 -0.083 0.000 0.835 93 A CB 0.519 19.448 19.000 -0.118 0.000 1.180 93 A HN 0.604 nan 8.150 nan 0.000 0.500 94 I N 3.450 123.967 120.570 -0.088 0.000 2.342 94 I HA 0.253 4.423 4.170 0.000 0.000 0.291 94 I C -0.039 176.006 176.117 -0.119 0.000 1.010 94 I CA -0.504 60.744 61.300 -0.087 0.000 1.308 94 I CB 1.071 39.037 38.000 -0.056 0.000 1.400 94 I HN 0.285 nan 8.210 nan 0.000 0.488 95 V N 5.963 125.792 119.914 -0.140 0.000 2.407 95 V HA 0.329 4.449 4.120 0.000 0.000 0.278 95 V C -0.207 175.827 176.094 -0.100 0.000 1.037 95 V CA -0.324 61.870 62.300 -0.177 0.000 0.900 95 V CB 1.546 33.210 31.823 -0.264 0.000 0.983 95 V HN 0.764 nan 8.190 nan 0.000 0.459 96 D N 4.650 125.004 120.400 -0.076 0.000 2.527 96 D HA 0.449 5.089 4.640 0.000 0.000 0.242 96 D C -0.944 175.349 176.300 -0.011 0.000 1.285 96 D CA -0.126 53.852 54.000 -0.037 0.000 0.886 96 D CB 0.470 41.251 40.800 -0.032 0.000 1.402 96 D HN 0.428 nan 8.370 nan 0.000 0.528 97 I N 1.845 122.422 120.570 0.012 0.000 2.569 97 I HA 0.521 4.692 4.170 0.000 0.000 0.296 97 I C -0.497 175.653 176.117 0.054 0.000 1.028 97 I CA -1.277 60.050 61.300 0.046 0.000 1.082 97 I CB 2.337 40.397 38.000 0.100 0.000 1.264 97 I HN -0.023 nan 8.210 nan 0.000 0.429 98 V N 3.865 123.811 119.914 0.054 0.000 2.448 98 V HA 0.423 4.543 4.120 0.000 0.000 0.295 98 V C -1.042 175.092 176.094 0.067 0.000 1.025 98 V CA -0.393 61.942 62.300 0.059 0.000 0.859 98 V CB 1.854 33.703 31.823 0.043 0.000 0.988 98 V HN 0.724 nan 8.190 nan 0.000 0.431 99 D N 5.133 125.583 120.400 0.083 0.000 2.879 99 D HA 0.582 5.222 4.640 0.000 0.000 0.236 99 D C -2.116 174.234 176.300 0.082 0.000 1.171 99 D CA -1.398 52.651 54.000 0.082 0.000 0.868 99 D CB 3.478 44.338 40.800 0.102 0.000 1.598 99 D HN 0.278 nan 8.370 nan 0.000 0.497 100 P HA 0.071 nan 4.420 nan 0.000 0.257 100 P C 0.892 178.246 177.300 0.089 0.000 1.241 100 P CA -0.116 63.026 63.100 0.071 0.000 0.816 100 P CB 0.778 32.510 31.700 0.053 0.000 1.150 101 L N 0.306 121.579 121.223 0.083 0.000 2.200 101 L HA 0.187 4.527 4.340 0.000 0.000 0.200 101 L C 1.605 178.562 176.870 0.146 0.000 1.072 101 L CA 0.460 55.356 54.840 0.094 0.000 0.787 101 L CB -0.940 41.123 42.059 0.006 0.000 0.957 101 L HN -0.067 nan 8.230 nan 0.000 0.459 102 I N -2.059 118.589 120.570 0.130 0.000 2.836 102 I HA 0.229 4.399 4.170 0.000 0.000 0.285 102 I C 0.436 176.656 176.117 0.172 0.000 1.174 102 I CA 0.195 61.597 61.300 0.171 0.000 1.405 102 I CB 0.748 38.843 38.000 0.158 0.000 1.385 102 I HN -0.018 nan 8.210 nan 0.000 0.594 103 S N 3.374 119.177 115.700 0.170 0.000 2.618 103 S HA 0.601 5.071 4.470 0.000 0.000 0.277 103 S C 0.028 174.666 174.600 0.063 0.000 1.138 103 S CA -0.905 57.368 58.200 0.122 0.000 0.844 103 S CB 1.727 65.004 63.200 0.129 0.000 1.127 103 S HN 0.723 nan 8.310 nan 0.000 0.474 104 L N 2.063 123.309 121.223 0.039 0.000 2.693 104 L HA 0.362 4.702 4.340 0.000 0.000 0.235 104 L C 0.147 177.016 176.870 -0.002 0.000 1.127 104 L CA -0.044 54.794 54.840 -0.004 0.000 0.914 104 L CB 0.376 42.441 42.059 0.010 0.000 1.193 104 L HN 0.686 nan 8.230 nan 0.000 0.502 105 S N -1.767 113.941 115.700 0.013 0.000 2.596 105 S HA 0.838 5.308 4.470 0.000 0.000 0.270 105 S C -0.053 174.547 174.600 -0.000 0.000 1.155 105 S CA -0.198 58.003 58.200 0.003 0.000 0.827 105 S CB 2.330 65.530 63.200 0.000 0.000 1.130 105 S HN 0.287 nan 8.310 nan 0.000 0.467 106 G N 1.247 110.040 108.800 -0.011 0.000 2.642 106 G HA2 -0.195 3.765 3.960 0.000 0.000 0.231 106 G HA3 -0.195 3.765 3.960 0.000 0.000 0.231 106 G C 0.311 175.201 174.900 -0.016 0.000 1.338 106 G CA 0.336 45.415 45.100 -0.034 0.000 0.883 106 G HN 0.843 nan 8.290 nan 0.000 0.570 107 E N -0.875 119.276 120.200 -0.082 0.000 2.085 107 E HA -0.124 4.226 4.350 0.000 0.000 0.194 107 E C 1.574 178.312 176.600 0.230 0.000 0.994 107 E CA 1.709 58.102 56.400 -0.011 0.000 0.801 107 E CB -0.110 29.469 29.700 -0.202 0.000 0.743 107 E HN 0.465 nan 8.360 nan 0.000 0.453 108 Y N 0.486 120.861 120.300 0.126 0.000 2.495 108 Y HA 0.194 4.744 4.550 -0.000 0.000 0.293 108 Y C 0.790 176.844 175.900 0.257 0.000 1.186 108 Y CA -0.787 57.452 58.100 0.233 0.000 1.266 108 Y CB -0.564 37.966 38.460 0.117 0.000 1.101 108 Y HN -0.193 nan 8.280 nan 0.000 0.517 109 S N 1.468 117.313 115.700 0.242 0.000 2.552 109 S HA 0.062 4.532 4.470 0.000 0.000 0.289 109 S C 1.276 175.844 174.600 -0.053 0.000 1.304 109 S CA -0.256 57.989 58.200 0.075 0.000 1.063 109 S CB 0.129 63.334 63.200 0.008 0.000 0.848 109 S HN 0.486 nan 8.310 nan 0.000 0.499 110 I N 2.891 123.385 120.570 -0.127 0.000 3.956 110 I HA 0.386 4.556 4.170 0.000 0.000 0.333 110 I C -0.145 175.792 176.117 -0.299 0.000 1.302 110 I CA -0.598 60.529 61.300 -0.288 0.000 1.122 110 I CB 0.038 37.888 38.000 -0.250 0.000 1.013 110 I HN 0.357 nan 8.210 nan 0.000 0.405 111 I N 3.570 124.007 120.570 -0.221 0.000 2.648 111 I HA 0.143 4.313 4.170 0.000 0.000 0.284 111 I C 1.573 177.593 176.117 -0.162 0.000 1.153 111 I CA 1.277 62.464 61.300 -0.188 0.000 1.426 111 I CB -0.021 37.908 38.000 -0.119 0.000 1.381 111 I HN 0.599 nan 8.210 nan 0.000 0.571 112 G N 6.088 114.805 108.800 -0.137 0.000 2.179 112 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 112 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 112 G C 0.648 175.478 174.900 -0.117 0.000 0.977 112 G CA -0.030 45.010 45.100 -0.100 0.000 0.641 112 G HN 0.591 nan 8.290 nan 0.000 0.533 113 R N -0.601 119.788 120.500 -0.184 0.000 2.730 113 R HA 0.731 5.071 4.340 0.000 0.000 0.228 113 R C -0.466 175.761 176.300 -0.122 0.000 1.312 113 R CA -0.239 55.744 56.100 -0.194 0.000 1.093 113 R CB 0.627 30.703 30.300 -0.373 0.000 1.583 113 R HN 0.117 nan 8.270 nan 0.000 0.535 114 T N 1.543 116.052 114.554 -0.075 0.000 2.824 114 T HA 0.387 4.737 4.350 0.000 0.000 0.282 114 T C -0.443 174.249 174.700 -0.013 0.000 0.993 114 T CA -0.689 61.392 62.100 -0.031 0.000 0.967 114 T CB 1.210 70.077 68.868 -0.002 0.000 0.960 114 T HN 0.170 nan 8.240 nan 0.000 0.441 115 M N 3.264 122.849 119.600 -0.026 0.000 2.233 115 M HA 0.524 5.004 4.480 0.000 0.000 0.355 115 M C -0.598 175.655 176.300 -0.079 0.000 1.191 115 M CA -0.666 54.601 55.300 -0.054 0.000 1.101 115 M CB 1.213 33.801 32.600 -0.021 0.000 1.592 115 M HN 0.276 nan 8.290 nan 0.000 0.461 116 V N 3.109 122.951 119.914 -0.119 0.000 2.709 116 V HA 0.542 4.662 4.120 0.000 0.000 0.308 116 V C -0.769 175.185 176.094 -0.232 0.000 1.062 116 V CA -0.961 61.208 62.300 -0.218 0.000 0.901 116 V CB 2.584 34.154 31.823 -0.421 0.000 1.003 116 V HN 0.655 nan 8.190 nan 0.000 0.425 117 V N 4.875 124.687 119.914 -0.170 0.000 2.459 117 V HA 0.597 4.717 4.120 0.000 0.000 0.295 117 V C -0.411 175.572 176.094 -0.185 0.000 1.029 117 V CA -0.192 62.089 62.300 -0.033 0.000 0.874 117 V CB 1.270 33.144 31.823 0.085 0.000 0.985 117 V HN 0.927 nan 8.190 nan 0.000 0.438 118 H N 3.589 122.757 119.070 0.164 0.000 2.544 118 H HA 0.324 4.880 4.556 0.000 0.000 0.342 118 H C 0.617 176.093 175.328 0.248 0.000 1.185 118 H CA -0.095 56.062 56.048 0.183 0.000 1.264 118 H CB 1.878 31.774 29.762 0.223 0.000 1.607 118 H HN 0.806 nan 8.280 nan 0.000 0.550 119 E N 0.985 121.392 120.200 0.345 0.000 2.051 119 E HA -0.107 4.243 4.350 0.000 0.000 0.192 119 E C -0.262 176.508 176.600 0.282 0.000 0.991 119 E CA 1.240 57.816 56.400 0.293 0.000 0.799 119 E CB 0.356 30.167 29.700 0.185 0.000 0.748 119 E HN 0.419 nan 8.360 nan 0.000 0.449 120 K N 0.125 120.632 120.400 0.180 0.000 2.313 120 K HA 0.399 4.719 4.320 0.000 0.000 0.235 120 K C -2.633 173.976 176.600 0.015 0.000 1.035 120 K CA -2.300 54.010 56.287 0.038 0.000 0.868 120 K CB 1.433 33.959 32.500 0.043 0.000 1.232 120 K HN -0.133 nan 8.250 nan 0.000 0.459 121 P HA -0.038 nan 4.420 nan 0.000 0.272 121 P C -1.045 176.289 177.300 0.056 0.000 1.223 121 P CA -0.037 63.056 63.100 -0.011 0.000 0.784 121 P CB 0.414 32.093 31.700 -0.034 0.000 0.923 122 D N 1.583 122.047 120.400 0.107 0.000 2.295 122 D HA 0.020 4.660 4.640 0.000 0.000 0.248 122 D C 0.324 176.703 176.300 0.132 0.000 1.154 122 D CA -0.218 53.884 54.000 0.171 0.000 0.857 122 D CB 0.531 41.517 40.800 0.309 0.000 1.117 122 D HN 0.308 nan 8.370 nan 0.000 0.468 123 D N 3.725 124.194 120.400 0.115 0.000 2.336 123 D HA -0.042 4.598 4.640 0.000 0.000 0.229 123 D C 1.141 177.494 176.300 0.088 0.000 1.061 123 D CA -0.108 53.940 54.000 0.080 0.000 0.875 123 D CB -0.541 40.290 40.800 0.051 0.000 0.904 123 D HN 0.551 nan 8.370 nan 0.000 0.525 124 L N -1.308 119.998 121.223 0.139 0.000 4.040 124 L HA -0.217 4.123 4.340 0.000 0.000 0.410 124 L C 1.276 178.158 176.870 0.019 0.000 1.187 124 L CA 0.166 55.038 54.840 0.054 0.000 0.956 124 L CB -2.239 39.826 42.059 0.010 0.000 2.022 124 L HN 0.416 nan 8.230 nan 0.000 0.897 125 G N -0.101 108.776 108.800 0.129 0.000 2.143 125 G HA2 -0.327 3.633 3.960 0.000 0.000 0.248 125 G HA3 -0.327 3.633 3.960 0.000 0.000 0.248 125 G C 0.568 175.486 174.900 0.030 0.000 0.991 125 G CA 0.567 45.719 45.100 0.085 0.000 0.689 125 G HN 0.557 nan 8.290 nan 0.000 0.522 126 R N -0.222 120.296 120.500 0.029 0.000 2.652 126 R HA 0.347 4.687 4.340 0.000 0.000 0.372 126 R C 2.127 178.436 176.300 0.015 0.000 1.104 126 R CA 0.351 56.459 56.100 0.013 0.000 1.072 126 R CB 0.437 30.741 30.300 0.006 0.000 1.367 126 R HN 0.256 nan 8.270 nan 0.000 0.577 127 G N -0.251 108.562 108.800 0.021 0.000 2.572 127 G HA2 0.073 4.033 3.960 0.000 0.000 0.216 127 G HA3 0.073 4.033 3.960 0.000 0.000 0.216 127 G C 1.113 176.019 174.900 0.009 0.000 1.133 127 G CA 0.688 45.797 45.100 0.016 0.000 0.791 127 G HN 0.452 nan 8.290 nan 0.000 0.538 128 G N -0.025 108.780 108.800 0.007 0.000 2.241 128 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 128 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 128 G C 0.367 175.268 174.900 0.002 0.000 0.998 128 G CA 0.621 45.723 45.100 0.003 0.000 0.621 128 G HN 1.031 nan 8.290 nan 0.000 0.519 129 N N -0.267 118.434 118.700 0.002 0.000 2.592 129 N HA 0.565 5.305 4.740 0.000 0.000 0.292 129 N C 0.774 176.284 175.510 -0.001 0.000 1.260 129 N CA -0.105 52.945 53.050 -0.000 0.000 0.910 129 N CB 0.746 39.232 38.487 -0.001 0.000 1.257 129 N HN 0.178 nan 8.380 nan 0.000 0.569 130 E N -0.788 119.409 120.200 -0.004 0.000 2.107 130 E HA -0.216 4.134 4.350 0.000 0.000 0.191 130 E C 0.963 177.557 176.600 -0.011 0.000 0.982 130 E CA 0.775 57.172 56.400 -0.005 0.000 0.809 130 E CB 0.046 29.743 29.700 -0.006 0.000 0.756 130 E HN 0.661 nan 8.360 nan 0.000 0.459 131 E N 0.434 120.624 120.200 -0.017 0.000 2.204 131 E HA -0.150 4.200 4.350 0.000 0.000 0.195 131 E C 1.869 178.442 176.600 -0.046 0.000 0.990 131 E CA 1.168 57.548 56.400 -0.034 0.000 0.821 131 E CB -0.373 29.308 29.700 -0.031 0.000 0.750 131 E HN 0.176 nan 8.360 nan 0.000 0.477 132 S N -1.285 114.404 115.700 -0.019 0.000 2.383 132 S HA -0.169 4.301 4.470 0.000 0.000 0.229 132 S C 1.960 176.579 174.600 0.031 0.000 1.030 132 S CA 1.857 60.058 58.200 0.002 0.000 1.002 132 S CB -0.595 62.617 63.200 0.021 0.000 0.829 132 S HN 0.428 nan 8.310 nan 0.000 0.467 133 T N 0.151 114.719 114.554 0.023 0.000 3.129 133 T HA 0.198 4.548 4.350 0.000 0.000 0.251 133 T C 1.330 176.065 174.700 0.058 0.000 1.117 133 T CA 0.244 62.372 62.100 0.047 0.000 1.034 133 T CB -0.197 68.682 68.868 0.018 0.000 0.968 133 T HN 0.288 nan 8.240 nan 0.000 0.526 134 K N 0.406 120.804 120.400 -0.002 0.000 2.273 134 K HA 0.174 4.494 4.320 0.000 0.000 0.206 134 K C 2.111 178.604 176.600 -0.178 0.000 1.072 134 K CA 1.275 57.555 56.287 -0.011 0.000 0.953 134 K CB -0.326 32.134 32.500 -0.066 0.000 1.043 134 K HN 0.432 nan 8.250 nan 0.000 0.477 135 T N -3.299 111.043 114.554 -0.353 0.000 3.004 135 T HA 0.278 4.628 4.350 0.000 0.000 0.266 135 T C 1.230 175.529 174.700 -0.668 0.000 0.986 135 T CA 0.611 62.399 62.100 -0.520 0.000 0.902 135 T CB 0.752 69.440 68.868 -0.301 0.000 1.118 135 T HN 0.323 nan 8.240 nan 0.000 0.522 136 G N 2.567 111.050 108.800 -0.529 0.000 2.148 136 G HA2 -0.324 3.636 3.960 0.000 0.000 0.254 136 G HA3 -0.324 3.636 3.960 0.000 0.000 0.254 136 G C 0.389 175.260 174.900 -0.047 0.000 0.981 136 G CA 0.071 45.088 45.100 -0.138 0.000 0.670 136 G HN 0.627 nan 8.290 nan 0.000 0.528 137 N N -2.095 116.557 118.700 -0.080 0.000 2.747 137 N HA -0.255 4.485 4.740 0.000 0.000 0.249 137 N C 1.400 176.902 175.510 -0.013 0.000 1.107 137 N CA 1.491 54.520 53.050 -0.035 0.000 0.707 137 N CB -1.353 37.129 38.487 -0.008 0.000 1.054 137 N HN 1.565 nan 8.380 nan 0.000 0.555 138 A N -0.148 122.646 122.820 -0.043 0.000 2.167 138 A HA 0.428 4.748 4.320 0.000 0.000 0.214 138 A C 1.578 179.200 177.584 0.064 0.000 1.151 138 A CA 1.752 53.783 52.037 -0.009 0.000 0.735 138 A CB -0.150 18.757 19.000 -0.155 0.000 0.802 138 A HN 1.209 nan 8.150 nan 0.000 0.467 139 G N -0.805 108.026 108.800 0.051 0.000 2.598 139 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 139 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 139 G C 0.279 175.297 174.900 0.196 0.000 1.302 139 G CA -0.176 44.986 45.100 0.104 0.000 0.903 139 G HN 0.844 nan 8.290 nan 0.000 0.575 140 S N 0.316 116.118 115.700 0.170 0.000 2.569 140 S HA 0.341 4.811 4.470 0.000 0.000 0.274 140 S C 0.934 175.661 174.600 0.211 0.000 1.353 140 S CA 0.258 58.553 58.200 0.159 0.000 1.023 140 S CB 0.221 63.485 63.200 0.106 0.000 0.876 140 S HN 0.616 nan 8.310 nan 0.000 0.540 141 R N 2.225 122.794 120.500 0.115 0.000 2.204 141 R HA 0.263 4.603 4.340 0.000 0.000 0.341 141 R C 0.634 176.924 176.300 -0.018 0.000 1.035 141 R CA -0.260 55.843 56.100 0.005 0.000 0.887 141 R CB 0.256 30.521 30.300 -0.058 0.000 1.114 141 R HN 0.571 nan 8.270 nan 0.000 0.473 142 L N 1.397 122.606 121.223 -0.022 0.000 2.109 142 L HA 0.069 4.409 4.340 0.000 0.000 0.207 142 L C 0.921 177.766 176.870 -0.042 0.000 1.086 142 L CA 0.912 55.739 54.840 -0.021 0.000 0.760 142 L CB -0.058 41.984 42.059 -0.027 0.000 0.910 142 L HN 0.619 nan 8.230 nan 0.000 0.437 143 A N -1.427 121.355 122.820 -0.065 0.000 2.612 143 A HA 0.626 4.946 4.320 0.000 0.000 0.293 143 A C -1.178 176.364 177.584 -0.070 0.000 1.075 143 A CA -0.457 51.547 52.037 -0.054 0.000 0.680 143 A CB 1.274 20.250 19.000 -0.041 0.000 1.279 143 A HN 0.241 nan 8.150 nan 0.000 0.411 144 c N -1.200 117.369 118.600 -0.052 0.000 3.295 144 c HA 1.050 5.620 4.570 0.000 0.000 0.341 144 c C 0.037 174.110 174.090 -0.028 0.000 1.418 144 c CA -0.102 56.194 56.329 -0.056 0.000 1.240 144 c CB 1.188 43.643 42.510 -0.091 0.000 1.562 144 c HN 2.527 nan 8.230 nan 0.000 0.457 145 G N -0.174 108.614 108.800 -0.020 0.000 2.632 145 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 145 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 145 G C -1.611 173.283 174.900 -0.011 0.000 1.465 145 G CA -0.450 44.645 45.100 -0.008 0.000 0.824 145 G HN 1.317 nan 8.290 nan 0.000 0.509 146 V N 1.343 121.249 119.914 -0.014 0.000 2.583 146 V HA 0.314 4.434 4.120 0.000 0.000 0.287 146 V C 0.592 176.664 176.094 -0.035 0.000 1.051 146 V CA -0.355 61.928 62.300 -0.028 0.000 1.010 146 V CB 1.346 33.156 31.823 -0.023 0.000 0.988 146 V HN 0.552 nan 8.190 nan 0.000 0.478 147 I N 4.167 124.688 120.570 -0.081 0.000 2.379 147 I HA 0.433 4.603 4.170 0.000 0.000 0.290 147 I C 0.950 177.003 176.117 -0.107 0.000 1.063 147 I CA 0.539 61.761 61.300 -0.129 0.000 1.351 147 I CB 0.613 38.424 38.000 -0.314 0.000 1.410 147 I HN 0.759 nan 8.210 nan 0.000 0.505 148 G N 6.451 115.220 108.800 -0.051 0.000 2.489 148 G HA2 0.676 4.636 3.960 0.000 0.000 0.327 148 G HA3 0.676 4.636 3.960 0.000 0.000 0.327 148 G C -0.445 174.447 174.900 -0.013 0.000 1.189 148 G CA -0.837 44.244 45.100 -0.031 0.000 0.962 148 G HN 0.460 nan 8.290 nan 0.000 0.486 149 I N 1.071 121.636 120.570 -0.009 0.000 2.618 149 I HA 0.341 4.511 4.170 0.000 0.000 0.284 149 I C 0.902 177.040 176.117 0.035 0.000 1.146 149 I CA 0.164 61.469 61.300 0.009 0.000 1.425 149 I CB 1.088 39.090 38.000 0.003 0.000 1.383 149 I HN 0.500 nan 8.210 nan 0.000 0.562 150 A N 6.880 129.735 122.820 0.058 0.000 2.350 150 A HA 0.539 4.859 4.320 0.000 0.000 0.318 150 A C -0.187 177.433 177.584 0.060 0.000 1.132 150 A CA -0.792 51.291 52.037 0.076 0.000 0.811 150 A CB 1.217 20.294 19.000 0.129 0.000 1.313 150 A HN 0.723 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.433 120.400 0.055 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.310 56.287 0.039 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543