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 1sxb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 T N -1.774 112.805 114.554 0.041 0.000 2.985 2 T HA 0.400 4.750 4.350 0.000 0.000 0.254 2 T C 0.363 175.108 174.700 0.074 0.000 1.021 2 T CA 0.368 62.499 62.100 0.052 0.000 0.957 2 T CB -0.074 68.820 68.868 0.043 0.000 1.047 2 T HN 0.591 nan 8.240 nan 0.000 0.511 3 K N 0.733 121.181 120.400 0.080 0.000 2.498 3 K HA 0.800 5.120 4.320 0.000 0.000 0.254 3 K C -1.461 175.217 176.600 0.130 0.000 0.933 3 K CA -0.773 55.586 56.287 0.120 0.000 0.806 3 K CB 2.750 35.312 32.500 0.104 0.000 1.301 3 K HN 0.223 nan 8.250 nan 0.000 0.432 4 A N 1.272 124.221 122.820 0.215 0.000 2.566 4 A HA 0.847 5.167 4.320 0.000 0.000 0.292 4 A C -1.603 176.193 177.584 0.353 0.000 1.112 4 A CA -0.752 51.395 52.037 0.185 0.000 0.707 4 A CB 2.118 21.126 19.000 0.014 0.000 1.302 4 A HN 0.405 nan 8.150 nan 0.000 0.409 5 V N -0.738 119.327 119.914 0.252 0.000 3.147 5 V HA 0.734 4.854 4.120 0.000 0.000 0.306 5 V C -1.508 174.681 176.094 0.160 0.000 1.209 5 V CA -0.265 62.151 62.300 0.193 0.000 1.023 5 V CB 1.885 33.754 31.823 0.077 0.000 1.059 5 V HN 1.770 nan 8.190 nan 0.000 0.435 6 C N 4.478 123.846 119.300 0.114 0.000 2.701 6 C HA 0.774 5.234 4.460 0.000 0.000 0.336 6 C C -1.091 173.912 174.990 0.021 0.000 1.123 6 C CA -0.293 58.787 59.018 0.104 0.000 1.326 6 C CB 0.910 28.800 27.740 0.250 0.000 1.833 6 C HN 0.846 nan 8.230 nan 0.000 0.473 7 V N 7.154 127.074 119.914 0.010 0.000 2.370 7 V HA 0.427 4.547 4.120 0.000 0.000 0.283 7 V C -0.078 176.019 176.094 0.006 0.000 1.023 7 V CA -0.271 62.026 62.300 -0.005 0.000 0.857 7 V CB 1.394 33.213 31.823 -0.006 0.000 0.985 7 V HN 0.741 nan 8.190 nan 0.000 0.443 8 L N 5.977 127.204 121.223 0.007 0.000 2.276 8 L HA 0.596 4.937 4.340 0.000 0.000 0.286 8 L C 0.078 176.944 176.870 -0.008 0.000 1.061 8 L CA -0.064 54.780 54.840 0.006 0.000 0.807 8 L CB 0.738 42.810 42.059 0.021 0.000 1.177 8 L HN 0.552 nan 8.230 nan 0.000 0.429 9 K N 1.540 121.933 120.400 -0.013 0.000 2.532 9 K HA 0.809 5.129 4.320 0.000 0.000 0.265 9 K C -0.447 176.140 176.600 -0.022 0.000 0.948 9 K CA -0.702 55.575 56.287 -0.017 0.000 0.842 9 K CB 2.658 35.150 32.500 -0.012 0.000 1.392 9 K HN 0.702 nan 8.250 nan 0.000 0.436 10 G N -0.063 108.724 108.800 -0.022 0.000 2.815 10 G HA2 0.164 4.125 3.960 0.000 0.000 0.305 10 G HA3 0.164 4.125 3.960 0.000 0.000 0.305 10 G C -0.757 174.133 174.900 -0.017 0.000 1.277 10 G CA -0.431 44.655 45.100 -0.023 0.000 0.795 10 G HN 0.507 nan 8.290 nan 0.000 0.528 11 D N -0.238 120.154 120.400 -0.014 0.000 2.349 11 D HA 0.198 4.838 4.640 0.000 0.000 0.215 11 D C 1.319 177.614 176.300 -0.008 0.000 1.016 11 D CA 0.897 54.891 54.000 -0.009 0.000 0.870 11 D CB 0.764 41.561 40.800 -0.005 0.000 0.917 11 D HN 0.435 nan 8.370 nan 0.000 0.524 12 G N 0.805 109.598 108.800 -0.011 0.000 3.122 12 G HA2 0.329 4.289 3.960 0.000 0.000 0.180 12 G HA3 0.329 4.289 3.960 0.000 0.000 0.180 12 G C -1.720 173.172 174.900 -0.014 0.000 1.279 12 G CA -0.546 44.548 45.100 -0.010 0.000 0.987 12 G HN -0.125 nan 8.290 nan 0.000 0.589 13 P HA 0.143 nan 4.420 nan 0.000 0.245 13 P C 0.265 177.547 177.300 -0.030 0.000 1.206 13 P CA 0.009 63.098 63.100 -0.020 0.000 0.781 13 P CB 0.271 31.961 31.700 -0.017 0.000 0.994 14 V N 3.193 123.084 119.914 -0.038 0.000 2.521 14 V HA 0.075 4.195 4.120 0.000 0.000 0.286 14 V C 0.668 176.737 176.094 -0.042 0.000 1.034 14 V CA 0.434 62.702 62.300 -0.054 0.000 1.045 14 V CB 0.032 31.809 31.823 -0.076 0.000 0.974 14 V HN 0.311 nan 8.190 nan 0.000 0.480 15 Q N 4.079 123.854 119.800 -0.041 0.000 2.462 15 Q HA 0.862 5.202 4.340 0.000 0.000 0.285 15 Q C -0.499 175.483 176.000 -0.031 0.000 1.035 15 Q CA -0.830 54.955 55.803 -0.030 0.000 0.799 15 Q CB 2.918 31.643 28.738 -0.022 0.000 1.452 15 Q HN 0.791 nan 8.270 nan 0.000 0.404 16 G N 0.086 108.873 108.800 -0.022 0.000 2.451 16 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 16 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 16 G C -1.636 173.247 174.900 -0.028 0.000 1.427 16 G CA -0.503 44.581 45.100 -0.027 0.000 0.792 16 G HN 0.490 nan 8.290 nan 0.000 0.498 17 T N 1.232 115.757 114.554 -0.048 0.000 2.881 17 T HA 0.568 4.918 4.350 0.000 0.000 0.291 17 T C -0.482 174.114 174.700 -0.173 0.000 0.990 17 T CA -0.375 61.663 62.100 -0.104 0.000 0.976 17 T CB 1.023 69.833 68.868 -0.097 0.000 0.970 17 T HN 0.417 nan 8.240 nan 0.000 0.438 18 I N 3.702 124.146 120.570 -0.210 0.000 2.404 18 I HA 0.396 4.566 4.170 0.000 0.000 0.293 18 I C 0.164 175.984 176.117 -0.495 0.000 0.992 18 I CA -0.794 60.341 61.300 -0.275 0.000 1.149 18 I CB 1.500 39.418 38.000 -0.137 0.000 1.315 18 I HN 0.601 nan 8.210 nan 0.000 0.446 19 H N 5.570 124.495 119.070 -0.241 0.000 2.499 19 H HA 0.553 5.109 4.556 0.000 0.000 0.340 19 H C -1.208 173.891 175.328 -0.381 0.000 1.148 19 H CA -0.292 55.670 56.048 -0.144 0.000 1.215 19 H CB 2.027 31.756 29.762 -0.056 0.000 1.529 19 H HN 0.257 nan 8.280 nan 0.000 0.510 20 F N 0.510 120.559 119.950 0.165 0.000 2.540 20 F HA 0.318 4.845 4.527 0.000 0.000 0.317 20 F C 0.291 176.148 175.800 0.094 0.000 1.104 20 F CA -0.737 57.330 58.000 0.110 0.000 0.913 20 F CB 2.127 41.171 39.000 0.074 0.000 1.170 20 F HN 0.440 nan 8.300 nan 0.000 0.450 21 E N 1.458 121.797 120.200 0.232 0.000 2.290 21 E HA 0.726 5.077 4.350 0.000 0.000 0.274 21 E C -1.482 175.190 176.600 0.121 0.000 0.889 21 E CA -0.964 55.526 56.400 0.149 0.000 0.760 21 E CB 1.891 31.647 29.700 0.094 0.000 1.206 21 E HN 0.775 nan 8.360 nan 0.000 0.419 22 A N 4.812 127.691 122.820 0.098 0.000 2.350 22 A HA 0.322 4.642 4.320 0.000 0.000 0.293 22 A C -0.495 177.122 177.584 0.055 0.000 1.231 22 A CA -0.152 51.931 52.037 0.075 0.000 0.883 22 A CB 0.149 19.189 19.000 0.066 0.000 1.133 22 A HN 0.480 nan 8.150 nan 0.000 0.533 23 K N 2.898 123.327 120.400 0.048 0.000 2.507 23 K HA 0.524 4.844 4.320 0.000 0.000 0.253 23 K C 0.784 177.401 176.600 0.029 0.000 0.969 23 K CA 0.222 56.529 56.287 0.035 0.000 0.908 23 K CB 1.547 34.066 32.500 0.031 0.000 1.127 23 K HN 1.288 nan 8.250 nan 0.000 0.437 24 G N 3.076 111.891 108.800 0.024 0.000 2.531 24 G HA2 -0.300 3.660 3.960 0.000 0.000 0.274 24 G HA3 -0.300 3.660 3.960 0.000 0.000 0.274 24 G C 0.073 174.987 174.900 0.022 0.000 1.159 24 G CA 0.176 45.288 45.100 0.020 0.000 0.969 24 G HN 0.660 nan 8.290 nan 0.000 0.554 25 D N 0.957 121.368 120.400 0.018 0.000 2.363 25 D HA 0.307 4.947 4.640 0.000 0.000 0.214 25 D C 0.965 177.276 176.300 0.017 0.000 1.093 25 D CA 1.159 55.169 54.000 0.016 0.000 0.837 25 D CB 0.751 41.556 40.800 0.007 0.000 0.948 25 D HN 0.378 nan 8.370 nan 0.000 0.507 26 T N -0.353 114.216 114.554 0.025 0.000 2.905 26 T HA 0.502 4.852 4.350 0.000 0.000 0.283 26 T C -0.892 173.841 174.700 0.054 0.000 1.031 26 T CA -0.554 61.565 62.100 0.031 0.000 1.002 26 T CB 2.024 70.906 68.868 0.024 0.000 1.200 26 T HN -0.340 nan 8.240 nan 0.000 0.560 27 V N 2.298 122.255 119.914 0.072 0.000 2.487 27 V HA 0.523 4.643 4.120 0.000 0.000 0.298 27 V C -0.417 175.744 176.094 0.111 0.000 1.028 27 V CA -0.732 61.635 62.300 0.112 0.000 0.860 27 V CB 1.755 33.672 31.823 0.156 0.000 0.991 27 V HN 0.692 nan 8.190 nan 0.000 0.427 28 V N 5.661 125.637 119.914 0.102 0.000 2.383 28 V HA 0.412 4.532 4.120 0.000 0.000 0.275 28 V C -0.111 176.017 176.094 0.057 0.000 1.036 28 V CA -0.469 61.873 62.300 0.069 0.000 0.889 28 V CB 1.732 33.583 31.823 0.046 0.000 0.985 28 V HN 0.620 nan 8.190 nan 0.000 0.459 29 V N 5.103 125.026 119.914 0.015 0.000 2.357 29 V HA 0.658 4.778 4.120 0.000 0.000 0.284 29 V C 0.297 176.334 176.094 -0.095 0.000 1.018 29 V CA -0.262 61.972 62.300 -0.109 0.000 0.841 29 V CB 1.474 33.283 31.823 -0.023 0.000 0.991 29 V HN 1.048 nan 8.190 nan 0.000 0.437 30 T N 1.205 115.682 114.554 -0.129 0.000 2.901 30 T HA 1.002 5.352 4.350 0.000 0.000 0.293 30 T C -0.044 174.624 174.700 -0.054 0.000 1.084 30 T CA -0.179 61.883 62.100 -0.062 0.000 1.008 30 T CB 2.364 71.223 68.868 -0.015 0.000 1.170 30 T HN 1.471 nan 8.240 nan 0.000 0.509 31 G N 0.205 108.984 108.800 -0.035 0.000 2.339 31 G HA2 0.504 4.464 3.960 0.000 0.000 0.275 31 G HA3 0.504 4.464 3.960 0.000 0.000 0.275 31 G C -0.957 173.908 174.900 -0.059 0.000 1.323 31 G CA -0.102 44.987 45.100 -0.019 0.000 0.927 31 G HN 2.008 nan 8.290 nan 0.000 0.486 32 S N -1.431 114.232 115.700 -0.063 0.000 2.547 32 S HA 0.810 5.280 4.470 0.000 0.000 0.270 32 S C -1.264 173.288 174.600 -0.079 0.000 1.150 32 S CA -0.754 57.400 58.200 -0.076 0.000 0.850 32 S CB 1.865 65.037 63.200 -0.047 0.000 1.118 32 S HN 1.223 nan 8.310 nan 0.000 0.461 33 I N 2.042 122.556 120.570 -0.094 0.000 2.533 33 I HA 0.553 4.723 4.170 0.000 0.000 0.290 33 I C -0.015 176.054 176.117 -0.080 0.000 1.056 33 I CA -0.529 60.718 61.300 -0.087 0.000 1.057 33 I CB 2.653 40.584 38.000 -0.116 0.000 1.240 33 I HN 0.959 nan 8.210 nan 0.000 0.423 34 T N 0.510 115.025 114.554 -0.065 0.000 2.940 34 T HA 0.714 5.064 4.350 0.000 0.000 0.288 34 T C 0.804 175.467 174.700 -0.062 0.000 1.045 34 T CA -0.075 61.991 62.100 -0.056 0.000 1.018 34 T CB 1.770 70.615 68.868 -0.037 0.000 1.151 34 T HN 1.158 nan 8.240 nan 0.000 0.529 35 G N 0.145 108.914 108.800 -0.051 0.000 2.159 35 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 35 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 35 G C -0.095 174.764 174.900 -0.068 0.000 0.977 35 G CA 0.192 45.263 45.100 -0.048 0.000 0.652 35 G HN 0.848 nan 8.290 nan 0.000 0.531 36 L N 1.332 122.497 121.223 -0.098 0.000 2.421 36 L HA 0.591 4.931 4.340 0.000 0.000 0.263 36 L C 1.568 178.432 176.870 -0.011 0.000 1.122 36 L CA -0.260 54.485 54.840 -0.158 0.000 0.804 36 L CB 1.056 42.931 42.059 -0.307 0.000 1.150 36 L HN 0.353 nan 8.230 nan 0.000 0.457 37 T N -1.967 112.641 114.554 0.090 0.000 2.868 37 T HA 0.140 4.490 4.350 0.000 0.000 0.292 37 T C 0.010 174.848 174.700 0.231 0.000 1.028 37 T CA -0.808 61.387 62.100 0.157 0.000 1.059 37 T CB 1.069 70.039 68.868 0.171 0.000 0.991 37 T HN 0.592 nan 8.240 nan 0.000 0.531 38 E N 0.357 120.628 120.200 0.119 0.000 2.442 38 E HA 0.403 4.753 4.350 0.000 0.000 0.262 38 E C 0.783 177.415 176.600 0.054 0.000 1.004 38 E CA 0.905 57.355 56.400 0.084 0.000 0.928 38 E CB -0.322 29.401 29.700 0.040 0.000 0.937 38 E HN 1.131 nan 8.360 nan 0.000 0.446 39 G N 3.580 112.399 108.800 0.032 0.000 2.483 39 G HA2 -0.172 3.788 3.960 0.000 0.000 0.521 39 G HA3 -0.172 3.788 3.960 0.000 0.000 0.521 39 G C -1.223 173.619 174.900 -0.095 0.000 1.278 39 G CA -0.454 44.618 45.100 -0.046 0.000 0.965 39 G HN 0.607 nan 8.290 nan 0.000 0.504 40 D N 1.047 121.347 120.400 -0.166 0.000 2.345 40 D HA 0.596 5.236 4.640 0.000 0.000 0.247 40 D C 0.210 176.289 176.300 -0.369 0.000 1.108 40 D CA 0.495 54.405 54.000 -0.150 0.000 0.894 40 D CB 0.433 41.191 40.800 -0.070 0.000 1.203 40 D HN 0.436 nan 8.370 nan 0.000 0.430 41 H N 0.067 119.163 119.070 0.042 0.000 2.759 41 H HA 0.368 4.924 4.556 0.001 0.000 0.354 41 H C 0.384 175.773 175.328 0.101 0.000 1.074 41 H CA -0.816 55.276 56.048 0.074 0.000 1.226 41 H CB 1.760 31.553 29.762 0.053 0.000 1.648 41 H HN 0.436 nan 8.280 nan 0.000 0.529 42 G N 1.779 110.709 108.800 0.216 0.000 2.353 42 G HA2 0.148 4.109 3.960 0.000 0.000 0.239 42 G HA3 0.148 4.109 3.960 0.000 0.000 0.239 42 G C -0.893 174.032 174.900 0.042 0.000 1.295 42 G CA 0.143 45.305 45.100 0.103 0.000 0.884 42 G HN 0.367 nan 8.290 nan 0.000 0.537 43 F N 2.945 122.698 119.950 -0.329 0.000 2.577 43 F HA 0.518 5.045 4.527 -0.000 0.000 0.344 43 F C -0.277 175.443 175.800 -0.134 0.000 1.145 43 F CA -1.043 56.858 58.000 -0.165 0.000 0.996 43 F CB 1.017 40.008 39.000 -0.016 0.000 1.248 43 F HN 0.628 nan 8.300 nan 0.000 0.447 44 H N 2.667 121.691 119.070 -0.078 0.000 2.980 44 H HA 0.656 5.212 4.556 0.000 0.000 0.367 44 H C -1.281 173.969 175.328 -0.130 0.000 1.206 44 H CA -1.506 54.444 56.048 -0.163 0.000 1.126 44 H CB 2.187 31.792 29.762 -0.262 0.000 1.838 44 H HN 0.210 nan 8.280 nan 0.000 0.552 45 V N 2.591 122.506 119.914 0.002 0.000 2.383 45 V HA 0.095 4.215 4.120 0.000 0.000 0.275 45 V C 0.172 176.314 176.094 0.080 0.000 1.036 45 V CA -0.424 61.899 62.300 0.038 0.000 0.889 45 V CB 0.293 32.144 31.823 0.046 0.000 0.985 45 V HN 0.689 nan 8.190 nan 0.000 0.459 46 H N 3.072 122.173 119.070 0.052 0.000 2.482 46 H HA 0.182 4.738 4.556 0.000 0.000 0.344 46 H C 0.731 176.017 175.328 -0.069 0.000 1.151 46 H CA -0.265 55.836 56.048 0.089 0.000 1.300 46 H CB 2.078 31.915 29.762 0.124 0.000 1.494 46 H HN 0.687 nan 8.280 nan 0.000 0.542 47 Q N 2.081 121.814 119.800 -0.112 0.000 2.050 47 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 47 Q C -0.385 175.273 176.000 -0.570 0.000 0.980 47 Q CA 1.372 56.918 55.803 -0.429 0.000 0.840 47 Q CB 0.246 28.542 28.738 -0.736 0.000 0.898 47 Q HN 0.326 nan 8.270 nan 0.000 0.424 48 F N -0.841 119.117 119.950 0.014 0.000 2.399 48 F HA 0.419 4.946 4.527 0.000 0.000 0.334 48 F C 0.926 176.708 175.800 -0.030 0.000 1.097 48 F CA -0.876 57.112 58.000 -0.020 0.000 1.076 48 F CB 1.396 40.396 39.000 -0.001 0.000 1.162 48 F HN -0.077 nan 8.300 nan 0.000 0.495 49 G N 1.319 110.203 108.800 0.140 0.000 3.943 49 G HA2 0.113 4.073 3.960 0.000 0.000 0.275 49 G HA3 0.113 4.073 3.960 0.000 0.000 0.275 49 G C -0.843 174.093 174.900 0.060 0.000 1.234 49 G CA -0.178 44.952 45.100 0.050 0.000 1.522 49 G HN 0.505 nan 8.290 nan 0.000 0.636 50 D N 0.449 120.906 120.400 0.094 0.000 2.441 50 D HA 0.192 4.832 4.640 0.000 0.000 0.231 50 D C 0.109 176.428 176.300 0.032 0.000 1.073 50 D CA -0.644 53.385 54.000 0.048 0.000 0.850 50 D CB 0.940 41.761 40.800 0.035 0.000 1.062 50 D HN -0.011 nan 8.370 nan 0.000 0.524 51 N N 1.550 120.257 118.700 0.011 0.000 2.273 51 N HA -0.005 4.735 4.740 0.000 0.000 0.231 51 N C 1.453 176.961 175.510 -0.003 0.000 1.134 51 N CA 0.122 53.174 53.050 0.003 0.000 0.856 51 N CB 0.621 39.106 38.487 -0.002 0.000 1.068 51 N HN 0.502 nan 8.380 nan 0.000 0.510 52 T N -1.882 112.669 114.554 -0.006 0.000 2.833 52 T HA -0.131 4.219 4.350 0.000 0.000 0.269 52 T C 0.886 175.580 174.700 -0.009 0.000 1.054 52 T CA 1.155 63.248 62.100 -0.011 0.000 1.135 52 T CB -0.043 68.814 68.868 -0.019 0.000 0.869 52 T HN 0.183 nan 8.240 nan 0.000 0.466 53 Q N 1.518 121.315 119.800 -0.005 0.000 2.490 53 Q HA 0.491 4.831 4.340 0.000 0.000 0.397 53 Q C 0.983 176.981 176.000 -0.003 0.000 0.937 53 Q CA -0.238 55.563 55.803 -0.004 0.000 1.108 53 Q CB 0.737 29.475 28.738 -0.001 0.000 1.336 53 Q HN 0.662 nan 8.270 nan 0.000 0.410 54 G N 0.420 109.216 108.800 -0.007 0.000 2.564 54 G HA2 -0.359 3.601 3.960 0.000 0.000 0.273 54 G HA3 -0.359 3.601 3.960 0.000 0.000 0.273 54 G C 0.752 175.642 174.900 -0.016 0.000 1.242 54 G CA -0.043 45.050 45.100 -0.012 0.000 0.951 54 G HN 0.508 nan 8.290 nan 0.000 0.564 55 c N 0.292 118.873 118.600 -0.031 0.000 2.456 55 c HA 0.166 4.736 4.570 0.000 0.000 0.279 55 c C 3.089 177.151 174.090 -0.047 0.000 1.427 55 c CA 1.618 57.912 56.329 -0.058 0.000 1.778 55 c CB -1.559 40.892 42.510 -0.098 0.000 1.842 55 c HN 0.827 nan 8.230 nan 0.000 0.531 56 T N 1.745 116.291 114.554 -0.014 0.000 2.746 56 T HA -0.143 4.207 4.350 0.000 0.000 0.267 56 T C 1.890 176.616 174.700 0.043 0.000 1.039 56 T CA 2.081 64.190 62.100 0.014 0.000 1.142 56 T CB -0.312 68.566 68.868 0.017 0.000 0.866 56 T HN 0.765 nan 8.240 nan 0.000 0.444 57 S N 1.272 116.996 115.700 0.039 0.000 2.607 57 S HA 0.314 4.784 4.470 0.000 0.000 0.224 57 S C 2.097 176.783 174.600 0.143 0.000 0.969 57 S CA 0.392 58.630 58.200 0.064 0.000 0.927 57 S CB -0.288 62.925 63.200 0.021 0.000 0.772 57 S HN 0.473 nan 8.310 nan 0.000 0.533 58 A N 1.524 124.421 122.820 0.128 0.000 2.121 58 A HA 0.469 4.790 4.320 0.000 0.000 0.218 58 A C 1.616 179.378 177.584 0.297 0.000 1.154 58 A CA 0.736 52.880 52.037 0.177 0.000 0.679 58 A CB -1.288 17.743 19.000 0.052 0.000 0.795 58 A HN 1.408 nan 8.150 nan 0.000 0.458 59 G N -1.008 107.980 108.800 0.313 0.000 2.642 59 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 59 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 59 G C -2.486 172.590 174.900 0.294 0.000 1.338 59 G CA -0.193 45.107 45.100 0.334 0.000 0.883 59 G HN 0.507 nan 8.290 nan 0.000 0.570 60 P HA 0.316 nan 4.420 nan 0.000 0.302 60 P C -0.187 177.018 177.300 -0.159 0.000 1.307 60 P CA -0.470 62.612 63.100 -0.030 0.000 0.754 60 P CB 0.362 31.984 31.700 -0.129 0.000 1.298 61 H N -1.296 117.515 119.070 -0.430 0.000 2.732 61 H HA 0.084 4.640 4.556 0.000 0.000 0.351 61 H C 0.056 175.203 175.328 -0.301 0.000 1.090 61 H CA -0.701 55.059 56.048 -0.481 0.000 1.431 61 H CB -0.014 29.463 29.762 -0.476 0.000 1.447 61 H HN 0.258 nan 8.280 nan 0.000 0.582 62 F N 3.452 123.294 119.950 -0.179 0.000 2.590 62 F HA -0.043 4.485 4.527 0.000 0.000 0.389 62 F C 0.121 175.848 175.800 -0.122 0.000 1.049 62 F CA -0.316 57.583 58.000 -0.169 0.000 1.199 62 F CB -0.223 38.708 39.000 -0.114 0.000 1.058 62 F HN 0.509 nan 8.300 nan 0.000 0.556 63 N N 8.012 126.510 118.700 -0.337 0.000 2.697 63 N HA 0.300 5.041 4.740 0.000 0.000 0.253 63 N C -2.165 173.174 175.510 -0.285 0.000 1.604 63 N CA -1.395 51.462 53.050 -0.321 0.000 0.772 63 N CB 0.663 38.992 38.487 -0.263 0.000 1.267 63 N HN 0.249 nan 8.380 nan 0.000 0.510 64 P HA -0.027 nan 4.420 nan 0.000 0.226 64 P C 0.740 177.960 177.300 -0.133 0.000 1.153 64 P CA 0.713 63.658 63.100 -0.259 0.000 0.777 64 P CB 0.602 32.082 31.700 -0.366 0.000 0.794 65 L N -0.841 120.330 121.223 -0.086 0.000 2.628 65 L HA 0.170 4.510 4.340 0.000 0.000 0.229 65 L C 0.352 177.216 176.870 -0.009 0.000 1.137 65 L CA -0.119 54.711 54.840 -0.017 0.000 0.909 65 L CB -0.546 41.528 42.059 0.024 0.000 1.137 65 L HN -0.194 nan 8.230 nan 0.000 0.470 66 S N 0.702 116.393 115.700 -0.014 0.000 3.524 66 S HA -0.182 4.288 4.470 0.000 0.000 0.377 66 S C 0.266 174.889 174.600 0.039 0.000 0.949 66 S CA 0.916 59.123 58.200 0.011 0.000 1.264 66 S CB -1.280 61.921 63.200 0.002 0.000 0.918 66 S HN 0.457 nan 8.310 nan 0.000 0.517 67 K N 0.425 120.872 120.400 0.077 0.000 2.288 67 K HA 0.506 4.826 4.320 0.000 0.000 0.234 67 K C 0.409 177.060 176.600 0.086 0.000 1.037 67 K CA -0.991 55.324 56.287 0.047 0.000 0.914 67 K CB 1.040 33.539 32.500 -0.001 0.000 1.197 67 K HN 0.090 nan 8.250 nan 0.000 0.471 68 K N 0.630 121.004 120.400 -0.042 0.000 2.109 68 K HA 0.141 4.461 4.320 0.000 0.000 0.243 68 K C -0.304 176.030 176.600 -0.443 0.000 1.006 68 K CA -0.544 55.691 56.287 -0.087 0.000 0.917 68 K CB 0.718 33.190 32.500 -0.048 0.000 1.081 68 K HN 0.470 nan 8.250 nan 0.000 0.468 69 H N -0.894 117.815 119.070 -0.600 0.000 2.690 69 H HA 0.331 4.887 4.556 0.000 0.000 0.365 69 H C -0.034 175.102 175.328 -0.321 0.000 1.142 69 H CA 0.952 56.583 56.048 -0.694 0.000 1.417 69 H CB 0.809 30.409 29.762 -0.271 0.000 1.446 69 H HN 0.664 nan 8.280 nan 0.000 0.599 70 G N 1.229 109.576 108.800 -0.756 0.000 2.682 70 G HA2 0.475 4.436 3.960 0.000 0.000 0.303 70 G HA3 0.475 4.436 3.960 0.000 0.000 0.303 70 G C -0.538 174.111 174.900 -0.419 0.000 1.341 70 G CA -0.506 44.354 45.100 -0.401 0.000 0.784 70 G HN 0.888 nan 8.290 nan 0.000 0.497 71 G N -0.778 107.906 108.800 -0.193 0.000 2.528 71 G HA2 0.555 4.515 3.960 0.000 0.000 0.289 71 G HA3 0.555 4.515 3.960 0.000 0.000 0.289 71 G C -0.947 173.897 174.900 -0.093 0.000 1.192 71 G CA -0.899 44.138 45.100 -0.104 0.000 0.921 71 G HN 0.338 nan 8.290 nan 0.000 0.512 72 P HA -0.088 nan 4.420 nan 0.000 0.218 72 P C 1.098 178.381 177.300 -0.029 0.000 1.148 72 P CA 1.292 64.380 63.100 -0.020 0.000 0.822 72 P CB 0.274 31.989 31.700 0.026 0.000 0.784 73 K N -1.074 119.309 120.400 -0.028 0.000 2.426 73 K HA 0.061 4.381 4.320 0.000 0.000 0.193 73 K C 0.412 176.987 176.600 -0.040 0.000 1.028 73 K CA 0.061 56.332 56.287 -0.028 0.000 1.047 73 K CB -0.016 32.473 32.500 -0.017 0.000 0.821 73 K HN 0.210 nan 8.250 nan 0.000 0.513 74 D N 0.738 121.103 120.400 -0.058 0.000 2.348 74 D HA -0.024 4.616 4.640 0.000 0.000 0.249 74 D C 0.993 177.253 176.300 -0.067 0.000 1.110 74 D CA -0.000 53.962 54.000 -0.063 0.000 0.967 74 D CB 1.472 42.221 40.800 -0.085 0.000 1.139 74 D HN -0.069 nan 8.370 nan 0.000 0.466 75 E N 0.449 120.614 120.200 -0.059 0.000 2.076 75 E HA -0.160 4.190 4.350 0.000 0.000 0.190 75 E C 0.101 176.661 176.600 -0.068 0.000 0.979 75 E CA 0.927 57.293 56.400 -0.057 0.000 0.807 75 E CB 0.152 29.826 29.700 -0.044 0.000 0.761 75 E HN 0.324 nan 8.360 nan 0.000 0.454 76 E N 0.836 120.990 120.200 -0.076 0.000 2.014 76 E HA 0.219 4.570 4.350 0.000 0.000 0.275 76 E C -0.857 175.655 176.600 -0.146 0.000 0.997 76 E CA -0.362 55.983 56.400 -0.090 0.000 0.804 76 E CB 0.103 29.758 29.700 -0.075 0.000 1.090 76 E HN 0.253 nan 8.360 nan 0.000 0.401 77 R N 1.999 122.400 120.500 -0.165 0.000 2.716 77 R HA 0.446 4.786 4.340 0.000 0.000 0.271 77 R C -0.926 175.265 176.300 -0.181 0.000 1.028 77 R CA -0.953 54.995 56.100 -0.253 0.000 0.883 77 R CB 0.715 30.888 30.300 -0.211 0.000 1.250 77 R HN 0.376 nan 8.270 nan 0.000 0.465 78 H N -0.389 118.606 119.070 -0.125 0.000 2.505 78 H HA 0.165 4.722 4.556 0.000 0.000 0.351 78 H C 1.036 176.286 175.328 -0.131 0.000 1.151 78 H CA -0.742 55.245 56.048 -0.102 0.000 1.339 78 H CB 1.925 31.667 29.762 -0.033 0.000 1.483 78 H HN 0.277 nan 8.280 nan 0.000 0.558 79 V N 2.196 122.084 119.914 -0.044 0.000 2.469 79 V HA -0.209 3.911 4.120 0.000 0.000 0.251 79 V C 2.267 178.371 176.094 0.016 0.000 1.064 79 V CA 2.342 64.594 62.300 -0.080 0.000 1.066 79 V CB -0.710 30.947 31.823 -0.276 0.000 0.667 79 V HN 1.071 nan 8.190 nan 0.000 0.461 80 G N -0.715 108.111 108.800 0.044 0.000 2.679 80 G HA2 -0.102 3.858 3.960 0.000 0.000 0.212 80 G HA3 -0.102 3.858 3.960 0.000 0.000 0.212 80 G C 0.294 175.166 174.900 -0.046 0.000 1.137 80 G CA 0.015 45.144 45.100 0.047 0.000 0.787 80 G HN 0.467 nan 8.290 nan 0.000 0.534 81 D N 0.862 121.234 120.400 -0.047 0.000 2.416 81 D HA 0.183 4.823 4.640 0.000 0.000 0.240 81 D C 1.009 177.339 176.300 0.051 0.000 1.250 81 D CA 0.057 54.023 54.000 -0.057 0.000 0.967 81 D CB 0.973 41.644 40.800 -0.214 0.000 1.059 81 D HN 0.152 nan 8.370 nan 0.000 0.512 82 L N 1.321 122.640 121.223 0.161 0.000 2.791 82 L HA 0.250 4.590 4.340 0.000 0.000 0.239 82 L C 1.559 178.576 176.870 0.245 0.000 1.203 82 L CA -0.383 54.572 54.840 0.192 0.000 1.002 82 L CB -0.404 41.793 42.059 0.230 0.000 1.295 82 L HN 0.491 nan 8.230 nan 0.000 0.504 83 G N 0.981 109.920 108.800 0.233 0.000 2.527 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.268 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.268 83 G C -0.221 174.820 174.900 0.235 0.000 1.175 83 G CA -0.389 44.835 45.100 0.206 0.000 0.962 83 G HN 0.327 nan 8.290 nan 0.000 0.560 84 N N -0.028 118.769 118.700 0.161 0.000 2.292 84 N HA 0.616 5.357 4.740 0.000 0.000 0.303 84 N C 0.040 175.587 175.510 0.062 0.000 1.140 84 N CA 0.246 53.374 53.050 0.130 0.000 0.788 84 N CB 2.196 40.732 38.487 0.081 0.000 1.361 84 N HN 1.205 nan 8.380 nan 0.000 0.489 85 V N -1.279 118.643 119.914 0.013 0.000 2.732 85 V HA 0.718 4.838 4.120 0.000 0.000 0.310 85 V C 0.080 176.178 176.094 0.006 0.000 1.053 85 V CA -0.411 61.828 62.300 -0.101 0.000 0.957 85 V CB 1.582 33.214 31.823 -0.319 0.000 1.018 85 V HN 0.548 nan 8.190 nan 0.000 0.452 86 T N 3.172 117.720 114.554 -0.010 0.000 2.786 86 T HA 0.750 5.100 4.350 0.000 0.000 0.283 86 T C 0.033 174.755 174.700 0.037 0.000 0.992 86 T CA 0.062 62.179 62.100 0.028 0.000 0.954 86 T CB 1.234 70.103 68.868 0.002 0.000 0.934 86 T HN 1.308 nan 8.240 nan 0.000 0.440 87 A N 3.454 126.335 122.820 0.101 0.000 2.309 87 A HA 0.630 4.950 4.320 0.000 0.000 0.298 87 A C 0.385 177.995 177.584 0.042 0.000 1.165 87 A CA -0.809 51.270 52.037 0.069 0.000 0.821 87 A CB 0.265 19.340 19.000 0.124 0.000 1.102 87 A HN 0.864 nan 8.150 nan 0.000 0.500 88 D N 1.324 121.735 120.400 0.017 0.000 2.478 88 D HA 0.140 4.781 4.640 0.000 0.000 0.274 88 D C 0.931 177.240 176.300 0.015 0.000 1.234 88 D CA -0.466 53.541 54.000 0.011 0.000 1.069 88 D CB 0.315 41.115 40.800 -0.000 0.000 1.113 88 D HN 0.328 nan 8.370 nan 0.000 0.571 89 K N -0.777 119.628 120.400 0.010 0.000 2.113 89 K HA -0.139 4.181 4.320 0.000 0.000 0.208 89 K C 1.202 177.808 176.600 0.010 0.000 1.047 89 K CA 1.435 57.728 56.287 0.010 0.000 0.928 89 K CB -0.252 32.251 32.500 0.005 0.000 0.716 89 K HN 0.310 nan 8.250 nan 0.000 0.446 90 N N -0.568 118.135 118.700 0.005 0.000 2.461 90 N HA 0.044 4.784 4.740 0.000 0.000 0.188 90 N C 0.541 176.050 175.510 -0.001 0.000 1.134 90 N CA 1.054 54.105 53.050 0.001 0.000 0.878 90 N CB 0.681 39.166 38.487 -0.004 0.000 0.972 90 N HN 0.430 nan 8.380 nan 0.000 0.456 91 G N -0.121 108.681 108.800 0.004 0.000 2.143 91 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 91 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 91 G C -0.205 174.681 174.900 -0.024 0.000 0.991 91 G CA 0.197 45.295 45.100 -0.003 0.000 0.689 91 G HN 0.190 nan 8.290 nan 0.000 0.522 92 V N 0.522 120.424 119.914 -0.020 0.000 2.398 92 V HA 0.797 4.917 4.120 0.000 0.000 0.286 92 V C 0.543 176.615 176.094 -0.037 0.000 1.026 92 V CA -0.177 62.102 62.300 -0.034 0.000 0.868 92 V CB 1.588 33.395 31.823 -0.028 0.000 0.982 92 V HN 1.157 nan 8.190 nan 0.000 0.443 93 A N 6.392 129.174 122.820 -0.062 0.000 2.303 93 A HA 0.818 5.138 4.320 0.000 0.000 0.320 93 A C -0.751 176.770 177.584 -0.104 0.000 1.192 93 A CA -0.527 51.464 52.037 -0.078 0.000 0.821 93 A CB 0.661 19.601 19.000 -0.099 0.000 1.188 93 A HN 0.590 nan 8.150 nan 0.000 0.492 94 I N 3.214 123.728 120.570 -0.093 0.000 2.331 94 I HA 0.271 4.441 4.170 0.000 0.000 0.292 94 I C -0.056 175.983 176.117 -0.130 0.000 0.998 94 I CA -0.591 60.654 61.300 -0.093 0.000 1.267 94 I CB 1.313 39.277 38.000 -0.061 0.000 1.386 94 I HN 0.313 nan 8.210 nan 0.000 0.476 95 V N 6.013 125.833 119.914 -0.157 0.000 2.383 95 V HA 0.354 4.474 4.120 0.000 0.000 0.275 95 V C -0.105 175.925 176.094 -0.108 0.000 1.036 95 V CA -0.335 61.847 62.300 -0.195 0.000 0.889 95 V CB 1.468 33.124 31.823 -0.277 0.000 0.985 95 V HN 0.645 nan 8.190 nan 0.000 0.459 96 D N 5.040 125.394 120.400 -0.078 0.000 2.328 96 D HA 0.463 5.103 4.640 0.000 0.000 0.243 96 D C -0.957 175.336 176.300 -0.013 0.000 1.324 96 D CA -0.094 53.883 54.000 -0.039 0.000 0.966 96 D CB 0.817 41.598 40.800 -0.030 0.000 1.324 96 D HN 0.415 nan 8.370 nan 0.000 0.549 97 I N 1.293 121.869 120.570 0.011 0.000 2.785 97 I HA 0.491 4.661 4.170 0.000 0.000 0.302 97 I C -0.433 175.714 176.117 0.049 0.000 1.069 97 I CA -1.189 60.138 61.300 0.044 0.000 1.045 97 I CB 2.741 40.800 38.000 0.098 0.000 1.236 97 I HN -0.073 nan 8.210 nan 0.000 0.429 98 V N 2.968 122.911 119.914 0.049 0.000 2.540 98 V HA 0.417 4.537 4.120 0.000 0.000 0.302 98 V C -1.171 174.955 176.094 0.053 0.000 1.035 98 V CA -0.413 61.915 62.300 0.048 0.000 0.873 98 V CB 1.989 33.830 31.823 0.030 0.000 0.992 98 V HN 0.722 nan 8.190 nan 0.000 0.428 99 D N 4.680 125.118 120.400 0.062 0.000 2.780 99 D HA 0.597 5.237 4.640 0.000 0.000 0.242 99 D C -1.984 174.332 176.300 0.026 0.000 1.135 99 D CA -1.417 52.613 54.000 0.050 0.000 0.859 99 D CB 3.354 44.203 40.800 0.080 0.000 1.530 99 D HN 0.294 nan 8.370 nan 0.000 0.493 100 P HA 0.112 nan 4.420 nan 0.000 0.245 100 P C 0.900 178.147 177.300 -0.089 0.000 1.203 100 P CA 0.223 63.299 63.100 -0.039 0.000 0.792 100 P CB 0.767 32.439 31.700 -0.047 0.000 0.997 101 L N -0.335 120.837 121.223 -0.086 0.000 2.316 101 L HA 0.207 4.547 4.340 0.000 0.000 0.207 101 L C 1.676 178.495 176.870 -0.084 0.000 1.070 101 L CA 0.047 54.789 54.840 -0.163 0.000 0.820 101 L CB -0.224 41.759 42.059 -0.127 0.000 0.992 101 L HN -0.114 nan 8.230 nan 0.000 0.466 102 I N -2.849 117.748 120.570 0.044 0.000 2.945 102 I HA 0.357 4.528 4.170 0.000 0.000 0.292 102 I C 0.229 176.422 176.117 0.127 0.000 1.093 102 I CA -0.011 61.379 61.300 0.149 0.000 1.336 102 I CB 1.343 39.440 38.000 0.162 0.000 1.435 102 I HN -0.107 nan 8.210 nan 0.000 0.593 103 S N 2.294 118.092 115.700 0.164 0.000 2.638 103 S HA 0.562 5.032 4.470 0.000 0.000 0.274 103 S C -0.116 174.528 174.600 0.072 0.000 1.157 103 S CA -0.901 57.374 58.200 0.124 0.000 0.826 103 S CB 1.627 64.923 63.200 0.160 0.000 1.139 103 S HN 0.713 nan 8.310 nan 0.000 0.474 104 L N 2.052 123.307 121.223 0.053 0.000 2.728 104 L HA 0.393 4.734 4.340 0.000 0.000 0.238 104 L C -0.091 176.788 176.870 0.014 0.000 1.143 104 L CA -0.081 54.765 54.840 0.010 0.000 0.937 104 L CB 0.174 42.245 42.059 0.020 0.000 1.225 104 L HN 0.673 nan 8.230 nan 0.000 0.507 105 S N -1.658 114.066 115.700 0.041 0.000 2.552 105 S HA 0.778 5.249 4.470 0.000 0.000 0.272 105 S C -0.199 174.438 174.600 0.062 0.000 1.150 105 S CA -0.277 57.944 58.200 0.035 0.000 0.849 105 S CB 2.076 65.294 63.200 0.031 0.000 1.113 105 S HN 0.331 nan 8.310 nan 0.000 0.458 106 G N 1.737 110.561 108.800 0.040 0.000 2.615 106 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 106 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 106 G C 0.428 175.339 174.900 0.019 0.000 1.339 106 G CA 0.760 45.885 45.100 0.042 0.000 0.884 106 G HN 1.364 nan 8.290 nan 0.000 0.559 107 E N -0.993 119.183 120.200 -0.039 0.000 2.160 107 E HA -0.111 4.240 4.350 0.000 0.000 0.195 107 E C 1.720 178.162 176.600 -0.263 0.000 0.991 107 E CA 2.170 58.444 56.400 -0.211 0.000 0.810 107 E CB -0.182 29.270 29.700 -0.414 0.000 0.742 107 E HN 0.596 nan 8.360 nan 0.000 0.466 108 Y N 0.542 120.923 120.300 0.135 0.000 2.470 108 Y HA 0.270 4.820 4.550 0.000 0.000 0.284 108 Y C 0.653 176.706 175.900 0.256 0.000 1.188 108 Y CA -0.044 58.190 58.100 0.224 0.000 1.269 108 Y CB 0.276 38.798 38.460 0.103 0.000 1.094 108 Y HN -0.101 nan 8.280 nan 0.000 0.518 109 S N 1.558 117.373 115.700 0.192 0.000 2.537 109 S HA 0.072 4.542 4.470 0.000 0.000 0.286 109 S C 1.152 175.679 174.600 -0.122 0.000 1.299 109 S CA -0.276 57.949 58.200 0.041 0.000 1.067 109 S CB 0.003 63.188 63.200 -0.025 0.000 0.864 109 S HN 0.514 nan 8.310 nan 0.000 0.494 110 I N 3.302 123.776 120.570 -0.161 0.000 3.976 110 I HA 0.403 4.573 4.170 0.000 0.000 0.337 110 I C -0.165 175.755 176.117 -0.329 0.000 1.359 110 I CA -0.551 60.551 61.300 -0.330 0.000 1.098 110 I CB 0.076 37.918 38.000 -0.263 0.000 1.027 110 I HN 0.374 nan 8.210 nan 0.000 0.394 111 I N 3.697 124.120 120.570 -0.246 0.000 2.618 111 I HA 0.147 4.317 4.170 0.000 0.000 0.284 111 I C 1.495 177.505 176.117 -0.178 0.000 1.146 111 I CA 1.387 62.565 61.300 -0.203 0.000 1.425 111 I CB 0.145 38.068 38.000 -0.129 0.000 1.383 111 I HN 0.614 nan 8.210 nan 0.000 0.562 112 G N 6.209 114.919 108.800 -0.150 0.000 2.175 112 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 112 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 112 G C 0.560 175.385 174.900 -0.126 0.000 0.982 112 G CA -0.218 44.816 45.100 -0.111 0.000 0.641 112 G HN 0.585 nan 8.290 nan 0.000 0.527 113 R N -0.584 119.803 120.500 -0.189 0.000 2.867 113 R HA 0.737 5.077 4.340 0.000 0.000 0.227 113 R C -0.583 175.645 176.300 -0.120 0.000 1.372 113 R CA -0.294 55.690 56.100 -0.195 0.000 1.083 113 R CB 0.745 30.823 30.300 -0.371 0.000 1.596 113 R HN 0.120 nan 8.270 nan 0.000 0.522 114 T N 1.312 115.825 114.554 -0.068 0.000 2.824 114 T HA 0.307 4.658 4.350 0.000 0.000 0.282 114 T C -0.724 173.976 174.700 0.000 0.000 0.993 114 T CA -0.614 61.474 62.100 -0.021 0.000 0.967 114 T CB 1.392 70.268 68.868 0.013 0.000 0.960 114 T HN 0.220 nan 8.240 nan 0.000 0.441 115 M N 4.321 123.912 119.600 -0.014 0.000 2.146 115 M HA 0.487 4.967 4.480 0.000 0.000 0.357 115 M C -1.205 175.064 176.300 -0.051 0.000 1.261 115 M CA -0.403 54.873 55.300 -0.040 0.000 1.106 115 M CB 0.307 32.929 32.600 0.037 0.000 1.612 115 M HN 0.369 nan 8.290 nan 0.000 0.470 116 V N 5.534 125.402 119.914 -0.078 0.000 2.540 116 V HA 0.578 4.698 4.120 0.000 0.000 0.302 116 V C -1.064 174.949 176.094 -0.135 0.000 1.035 116 V CA -0.971 61.237 62.300 -0.152 0.000 0.873 116 V CB 1.962 33.602 31.823 -0.306 0.000 0.992 116 V HN 0.612 nan 8.190 nan 0.000 0.428 117 V N 5.126 124.983 119.914 -0.096 0.000 2.398 117 V HA 0.531 4.651 4.120 0.000 0.000 0.286 117 V C -0.289 175.730 176.094 -0.126 0.000 1.026 117 V CA -0.227 62.090 62.300 0.028 0.000 0.868 117 V CB 1.070 32.959 31.823 0.110 0.000 0.982 117 V HN 0.882 nan 8.190 nan 0.000 0.443 118 H N 3.965 123.100 119.070 0.108 0.000 2.496 118 H HA 0.279 4.835 4.556 0.001 0.000 0.342 118 H C 0.699 176.153 175.328 0.211 0.000 1.170 118 H CA 0.067 56.195 56.048 0.134 0.000 1.274 118 H CB 1.998 31.848 29.762 0.147 0.000 1.538 118 H HN 0.829 nan 8.280 nan 0.000 0.542 119 E N 1.076 121.476 120.200 0.333 0.000 2.107 119 E HA -0.070 4.280 4.350 0.000 0.000 0.191 119 E C -0.197 176.576 176.600 0.288 0.000 0.982 119 E CA 0.893 57.470 56.400 0.296 0.000 0.809 119 E CB 0.378 30.188 29.700 0.183 0.000 0.756 119 E HN 0.313 nan 8.360 nan 0.000 0.459 120 K N 0.601 121.114 120.400 0.189 0.000 2.280 120 K HA 0.417 4.737 4.320 0.000 0.000 0.234 120 K C -2.621 173.993 176.600 0.024 0.000 1.028 120 K CA -2.459 53.859 56.287 0.050 0.000 0.882 120 K CB 0.914 33.444 32.500 0.049 0.000 1.194 120 K HN -0.126 nan 8.250 nan 0.000 0.458 121 P HA -0.035 nan 4.420 nan 0.000 0.266 121 P C -0.637 176.698 177.300 0.059 0.000 1.195 121 P CA 0.124 63.219 63.100 -0.009 0.000 0.768 121 P CB 0.380 32.063 31.700 -0.027 0.000 0.838 122 D N 1.958 122.428 120.400 0.116 0.000 2.277 122 D HA 0.011 4.651 4.640 0.000 0.000 0.249 122 D C 0.447 176.834 176.300 0.145 0.000 1.134 122 D CA -0.265 53.849 54.000 0.189 0.000 0.863 122 D CB 0.577 41.587 40.800 0.350 0.000 1.143 122 D HN 0.314 nan 8.370 nan 0.000 0.458 123 D N 3.735 124.206 120.400 0.120 0.000 2.349 123 D HA -0.051 4.589 4.640 0.000 0.000 0.224 123 D C 1.095 177.459 176.300 0.106 0.000 1.029 123 D CA -0.077 53.974 54.000 0.086 0.000 0.879 123 D CB -0.554 40.277 40.800 0.051 0.000 0.906 123 D HN 0.555 nan 8.370 nan 0.000 0.528 124 L N -1.272 120.056 121.223 0.175 0.000 4.089 124 L HA -0.215 4.125 4.340 0.000 0.000 0.408 124 L C 1.328 178.256 176.870 0.097 0.000 1.184 124 L CA 0.121 55.029 54.840 0.114 0.000 0.947 124 L CB -2.191 39.895 42.059 0.044 0.000 2.066 124 L HN 0.406 nan 8.230 nan 0.000 0.851 125 G N -0.288 108.645 108.800 0.222 0.000 2.184 125 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 125 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 125 G C 0.676 175.609 174.900 0.054 0.000 0.975 125 G CA 0.607 45.794 45.100 0.146 0.000 0.642 125 G HN 0.537 nan 8.290 nan 0.000 0.536 126 R N 0.187 120.715 120.500 0.046 0.000 2.507 126 R HA 0.340 4.680 4.340 0.000 0.000 0.298 126 R C 2.301 178.613 176.300 0.020 0.000 0.999 126 R CA 0.432 56.545 56.100 0.023 0.000 1.082 126 R CB 0.280 30.591 30.300 0.018 0.000 1.246 126 R HN 0.274 nan 8.270 nan 0.000 0.553 127 G N -0.019 108.794 108.800 0.022 0.000 2.511 127 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 127 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 127 G C 1.075 175.979 174.900 0.007 0.000 1.133 127 G CA 0.690 45.798 45.100 0.013 0.000 0.792 127 G HN 0.444 nan 8.290 nan 0.000 0.539 128 G N -0.226 108.577 108.800 0.006 0.000 2.175 128 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 128 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 128 G C 0.186 175.086 174.900 0.001 0.000 0.982 128 G CA 0.423 45.525 45.100 0.003 0.000 0.641 128 G HN 0.984 nan 8.290 nan 0.000 0.527 129 N N -0.269 118.431 118.700 -0.001 0.000 2.531 129 N HA 0.511 5.251 4.740 0.000 0.000 0.290 129 N C 0.779 176.285 175.510 -0.006 0.000 1.257 129 N CA -0.410 52.638 53.050 -0.003 0.000 0.863 129 N CB 0.876 39.360 38.487 -0.005 0.000 1.320 129 N HN 0.131 nan 8.380 nan 0.000 0.538 130 E N -0.320 119.877 120.200 -0.006 0.000 2.085 130 E HA -0.303 4.047 4.350 0.000 0.000 0.194 130 E C 0.945 177.536 176.600 -0.016 0.000 0.994 130 E CA 1.351 57.746 56.400 -0.007 0.000 0.801 130 E CB 0.050 29.747 29.700 -0.006 0.000 0.743 130 E HN 0.697 nan 8.360 nan 0.000 0.453 131 E N 0.314 120.500 120.200 -0.024 0.000 2.160 131 E HA -0.185 4.165 4.350 0.000 0.000 0.195 131 E C 1.916 178.475 176.600 -0.067 0.000 0.991 131 E CA 1.398 57.772 56.400 -0.043 0.000 0.810 131 E CB -0.408 29.270 29.700 -0.036 0.000 0.742 131 E HN 0.130 nan 8.360 nan 0.000 0.466 132 S N -1.052 114.621 115.700 -0.044 0.000 2.382 132 S HA -0.168 4.302 4.470 0.000 0.000 0.228 132 S C 1.951 176.536 174.600 -0.025 0.000 1.027 132 S CA 1.931 60.108 58.200 -0.039 0.000 0.991 132 S CB -0.713 62.488 63.200 0.001 0.000 0.823 132 S HN 0.637 nan 8.310 nan 0.000 0.469 133 T N -1.860 112.691 114.554 -0.005 0.000 3.160 133 T HA 0.210 4.561 4.350 0.000 0.000 0.257 133 T C 1.362 176.087 174.700 0.043 0.000 1.147 133 T CA 0.536 62.652 62.100 0.026 0.000 1.064 133 T CB -0.053 68.823 68.868 0.014 0.000 0.949 133 T HN 0.394 nan 8.240 nan 0.000 0.526 134 K N 0.492 120.874 120.400 -0.030 0.000 2.325 134 K HA 0.139 4.459 4.320 0.000 0.000 0.203 134 K C 1.959 178.429 176.600 -0.217 0.000 1.128 134 K CA 1.026 57.296 56.287 -0.029 0.000 0.931 134 K CB 0.669 33.128 32.500 -0.068 0.000 1.125 134 K HN 0.442 nan 8.250 nan 0.000 0.487 135 T N -3.602 110.700 114.554 -0.420 0.000 3.087 135 T HA 0.228 4.578 4.350 0.000 0.000 0.283 135 T C 1.106 175.347 174.700 -0.765 0.000 0.956 135 T CA 0.345 62.088 62.100 -0.595 0.000 0.894 135 T CB 1.105 69.785 68.868 -0.313 0.000 1.160 135 T HN 0.277 nan 8.240 nan 0.000 0.532 136 G N 2.753 111.114 108.800 -0.733 0.000 2.153 136 G HA2 -0.335 3.625 3.960 0.000 0.000 0.252 136 G HA3 -0.335 3.625 3.960 0.000 0.000 0.252 136 G C 0.411 175.250 174.900 -0.102 0.000 0.994 136 G CA 0.110 45.038 45.100 -0.287 0.000 0.698 136 G HN 0.658 nan 8.290 nan 0.000 0.521 137 N N -2.321 116.308 118.700 -0.119 0.000 2.714 137 N HA -0.280 4.460 4.740 0.000 0.000 0.250 137 N C 1.469 176.958 175.510 -0.036 0.000 1.117 137 N CA 1.516 54.532 53.050 -0.055 0.000 0.719 137 N CB -1.355 37.120 38.487 -0.021 0.000 1.081 137 N HN 1.540 nan 8.380 nan 0.000 0.557 138 A N -0.089 122.689 122.820 -0.071 0.000 2.167 138 A HA 0.411 4.731 4.320 0.000 0.000 0.214 138 A C 1.569 179.158 177.584 0.008 0.000 1.151 138 A CA 1.840 53.846 52.037 -0.053 0.000 0.735 138 A CB -0.176 18.745 19.000 -0.132 0.000 0.802 138 A HN 1.221 nan 8.150 nan 0.000 0.467 139 G N -0.584 108.224 108.800 0.012 0.000 2.584 139 G HA2 -0.066 3.895 3.960 0.000 0.000 0.229 139 G HA3 -0.066 3.895 3.960 0.000 0.000 0.229 139 G C 0.307 175.346 174.900 0.232 0.000 1.320 139 G CA 0.229 45.392 45.100 0.105 0.000 0.891 139 G HN 1.711 nan 8.290 nan 0.000 0.573 140 S N -0.315 115.503 115.700 0.196 0.000 2.584 140 S HA 0.537 5.007 4.470 0.000 0.000 0.270 140 S C 0.498 175.227 174.600 0.216 0.000 1.346 140 S CA 0.290 58.602 58.200 0.187 0.000 1.018 140 S CB 0.933 64.194 63.200 0.101 0.000 0.899 140 S HN 0.809 nan 8.310 nan 0.000 0.542 141 R N 1.674 122.223 120.500 0.081 0.000 2.220 141 R HA 0.285 4.625 4.340 0.000 0.000 0.340 141 R C 0.609 176.871 176.300 -0.062 0.000 1.076 141 R CA -0.261 55.779 56.100 -0.101 0.000 0.920 141 R CB 0.083 30.287 30.300 -0.159 0.000 1.062 141 R HN 0.642 nan 8.270 nan 0.000 0.469 142 L N 1.445 122.636 121.223 -0.054 0.000 2.156 142 L HA 0.071 4.411 4.340 0.000 0.000 0.208 142 L C 0.875 177.714 176.870 -0.051 0.000 1.095 142 L CA 0.719 55.537 54.840 -0.036 0.000 0.770 142 L CB -0.082 41.955 42.059 -0.036 0.000 0.914 142 L HN 0.635 nan 8.230 nan 0.000 0.439 143 A N -1.142 121.635 122.820 -0.072 0.000 2.605 143 A HA 0.601 4.921 4.320 0.000 0.000 0.294 143 A C -1.134 176.410 177.584 -0.067 0.000 1.062 143 A CA -0.533 51.471 52.037 -0.055 0.000 0.682 143 A CB 1.125 20.102 19.000 -0.039 0.000 1.278 143 A HN 0.212 nan 8.150 nan 0.000 0.410 144 c N -0.909 117.662 118.600 -0.049 0.000 3.306 144 c HA 1.049 5.620 4.570 0.000 0.000 0.335 144 c C 0.039 174.117 174.090 -0.021 0.000 1.382 144 c CA -0.097 56.203 56.329 -0.048 0.000 1.254 144 c CB 1.208 43.668 42.510 -0.084 0.000 1.555 144 c HN 2.539 nan 8.230 nan 0.000 0.463 145 G N -0.081 108.713 108.800 -0.010 0.000 2.703 145 G HA2 0.621 4.581 3.960 0.000 0.000 0.294 145 G HA3 0.621 4.581 3.960 0.000 0.000 0.294 145 G C -1.592 173.306 174.900 -0.004 0.000 1.451 145 G CA -0.478 44.621 45.100 -0.001 0.000 0.869 145 G HN 1.294 nan 8.290 nan 0.000 0.516 146 V N 1.606 121.514 119.914 -0.009 0.000 2.583 146 V HA 0.293 4.413 4.120 0.000 0.000 0.287 146 V C 0.608 176.682 176.094 -0.032 0.000 1.051 146 V CA -0.332 61.953 62.300 -0.025 0.000 1.010 146 V CB 1.268 33.079 31.823 -0.020 0.000 0.988 146 V HN 0.549 nan 8.190 nan 0.000 0.478 147 I N 4.337 124.861 120.570 -0.078 0.000 2.379 147 I HA 0.455 4.625 4.170 0.000 0.000 0.290 147 I C 0.933 176.989 176.117 -0.102 0.000 1.063 147 I CA 0.565 61.790 61.300 -0.124 0.000 1.351 147 I CB 0.589 38.405 38.000 -0.307 0.000 1.410 147 I HN 0.751 nan 8.210 nan 0.000 0.505 148 G N 6.414 115.185 108.800 -0.049 0.000 2.537 148 G HA2 0.671 4.631 3.960 0.000 0.000 0.308 148 G HA3 0.671 4.631 3.960 0.000 0.000 0.308 148 G C -0.529 174.367 174.900 -0.007 0.000 1.237 148 G CA -0.848 44.235 45.100 -0.029 0.000 0.968 148 G HN 0.458 nan 8.290 nan 0.000 0.481 149 I N 1.225 121.793 120.570 -0.003 0.000 2.618 149 I HA 0.321 4.491 4.170 0.000 0.000 0.284 149 I C 0.931 177.072 176.117 0.040 0.000 1.146 149 I CA 0.130 61.439 61.300 0.015 0.000 1.425 149 I CB 1.040 39.044 38.000 0.007 0.000 1.383 149 I HN 0.500 nan 8.210 nan 0.000 0.562 150 A N 7.116 129.976 122.820 0.066 0.000 2.322 150 A HA 0.563 4.884 4.320 0.000 0.000 0.327 150 A C -0.205 177.419 177.584 0.066 0.000 1.134 150 A CA -0.755 51.332 52.037 0.084 0.000 0.831 150 A CB 1.243 20.327 19.000 0.141 0.000 1.288 150 A HN 0.734 nan 8.150 nan 0.000 0.472 151 K N 0.000 120.436 120.400 0.060 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.312 56.287 0.042 0.000 0.838 151 K CB 0.000 32.520 32.500 0.034 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543