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 2xg0_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 1.631 121.859 120.400 -0.286 0.000 2.565 2 K HA 0.524 4.844 4.320 0.000 0.000 0.249 2 K C 0.215 176.078 176.600 -1.227 0.000 0.958 2 K CA -0.359 55.601 56.287 -0.546 0.000 0.806 2 K CB 1.875 34.172 32.500 -0.338 0.000 1.194 2 K HN 0.672 nan 8.250 nan 0.000 0.434 3 T N 1.031 115.142 114.554 -0.739 0.000 3.023 3 T HA -0.076 4.274 4.350 0.000 0.000 0.266 3 T C 0.043 174.481 174.700 -0.438 0.000 1.093 3 T CA 0.351 62.109 62.100 -0.571 0.000 1.129 3 T CB -0.553 68.183 68.868 -0.221 0.000 0.899 3 T HN 0.675 nan 8.240 nan 0.000 0.491 4 Y N 0.560 120.857 120.300 -0.006 0.000 2.922 4 Y HA -0.125 4.425 4.550 0.000 0.000 0.220 4 Y C 0.113 176.007 175.900 -0.010 0.000 1.086 4 Y CA -1.161 56.937 58.100 -0.002 0.000 0.937 4 Y CB -2.844 35.619 38.460 0.005 0.000 1.125 4 Y HN 0.123 nan 8.280 nan 0.000 0.514 5 V N 4.090 124.092 119.914 0.147 0.000 2.407 5 V HA 0.520 4.640 4.120 0.000 0.000 0.278 5 V C -1.514 174.614 176.094 0.055 0.000 1.037 5 V CA -2.318 60.035 62.300 0.089 0.000 0.900 5 V CB 1.295 33.136 31.823 0.029 0.000 0.983 5 V HN 0.421 nan 8.190 nan 0.000 0.459 6 P HA 0.330 nan 4.420 nan 0.000 0.275 6 P C -1.038 176.274 177.300 0.020 0.000 1.228 6 P CA -0.461 62.659 63.100 0.034 0.000 0.786 6 P CB 1.107 32.825 31.700 0.031 0.000 0.927 7 K N 0.830 121.244 120.400 0.024 0.000 2.098 7 K HA 0.250 4.570 4.320 0.000 0.000 0.244 7 K C 0.534 177.148 176.600 0.023 0.000 1.014 7 K CA -0.546 55.752 56.287 0.018 0.000 0.917 7 K CB 0.223 32.735 32.500 0.019 0.000 1.072 7 K HN 0.371 nan 8.250 nan 0.000 0.477 8 Q N 0.864 120.677 119.800 0.022 0.000 2.263 8 Q HA 0.058 4.398 4.340 0.000 0.000 0.289 8 Q C 0.260 176.284 176.000 0.040 0.000 1.061 8 Q CA -0.136 55.685 55.803 0.030 0.000 0.927 8 Q CB 0.333 29.089 28.738 0.030 0.000 1.154 8 Q HN 0.470 nan 8.270 nan 0.000 0.378 9 V N 0.035 119.980 119.914 0.052 0.000 4.862 9 V HA 0.542 4.662 4.120 0.000 0.000 0.277 9 V C -0.428 175.708 176.094 0.071 0.000 1.408 9 V CA -0.682 61.654 62.300 0.060 0.000 0.789 9 V CB 1.112 32.976 31.823 0.069 0.000 1.327 9 V HN 0.605 nan 8.190 nan 0.000 0.433 10 E N 1.672 121.921 120.200 0.083 0.000 2.199 10 E HA 0.557 4.907 4.350 0.000 0.000 0.265 10 E C -2.756 173.925 176.600 0.134 0.000 0.882 10 E CA -2.519 53.937 56.400 0.095 0.000 0.759 10 E CB 1.246 30.991 29.700 0.074 0.000 1.148 10 E HN 0.747 nan 8.360 nan 0.000 0.412 11 P HA 0.015 nan 4.420 nan 0.000 0.262 11 P C -0.630 176.831 177.300 0.269 0.000 1.199 11 P CA -0.050 63.192 63.100 0.237 0.000 0.763 11 P CB 0.402 32.258 31.700 0.259 0.000 0.790 12 R N 4.140 124.788 120.500 0.246 0.000 2.196 12 R HA 0.171 4.511 4.340 0.000 0.000 0.340 12 R C -0.701 175.768 176.300 0.283 0.000 1.043 12 R CA -0.498 55.752 56.100 0.251 0.000 0.883 12 R CB 0.135 30.540 30.300 0.175 0.000 1.078 12 R HN 0.380 nan 8.270 nan 0.000 0.462 13 W N 3.504 124.836 121.300 0.053 0.000 2.161 13 W HA 0.357 5.017 4.660 0.000 0.000 0.344 13 W C 0.019 176.573 176.519 0.058 0.000 1.262 13 W CA 0.000 57.384 57.345 0.064 0.000 1.270 13 W CB 0.796 30.240 29.460 -0.027 0.000 1.126 13 W HN 0.162 nan 8.180 nan 0.000 0.598 14 V N 2.142 122.216 119.914 0.267 0.000 3.188 14 V HA 0.514 4.634 4.120 0.000 0.000 0.305 14 V C -1.309 174.854 176.094 0.115 0.000 1.232 14 V CA -1.395 60.996 62.300 0.151 0.000 1.043 14 V CB 2.263 34.142 31.823 0.095 0.000 1.068 14 V HN 0.392 nan 8.190 nan 0.000 0.439 15 L N 2.852 124.108 121.223 0.054 0.000 2.439 15 L HA 0.738 5.078 4.340 0.000 0.000 0.270 15 L C -1.537 175.339 176.870 0.009 0.000 0.972 15 L CA -0.455 54.384 54.840 -0.002 0.000 0.836 15 L CB 1.624 43.628 42.059 -0.091 0.000 1.255 15 L HN 0.708 nan 8.230 nan 0.000 0.404 16 I N 3.293 123.875 120.570 0.019 0.000 2.693 16 I HA 0.453 4.623 4.170 0.000 0.000 0.303 16 I C -0.215 175.921 176.117 0.032 0.000 1.025 16 I CA 0.174 61.489 61.300 0.025 0.000 1.086 16 I CB 2.029 40.047 38.000 0.029 0.000 1.268 16 I HN 0.716 nan 8.210 nan 0.000 0.440 17 D N 4.095 124.514 120.400 0.032 0.000 3.099 17 D HA 0.205 4.845 4.640 0.000 0.000 0.291 17 D C 0.999 177.323 176.300 0.039 0.000 1.209 17 D CA 0.995 55.019 54.000 0.040 0.000 1.032 17 D CB 0.235 41.056 40.800 0.035 0.000 1.324 17 D HN 0.691 nan 8.370 nan 0.000 0.440 18 A N 1.134 123.973 122.820 0.032 0.000 2.238 18 A HA -0.235 4.085 4.320 0.000 0.000 0.282 18 A C 0.980 178.584 177.584 0.033 0.000 1.353 18 A CA 1.537 53.591 52.037 0.029 0.000 0.848 18 A CB -1.438 17.577 19.000 0.026 0.000 1.027 18 A HN 0.523 nan 8.150 nan 0.000 0.362 19 E N -1.007 119.214 120.200 0.035 0.000 2.358 19 E HA 0.145 4.495 4.350 0.000 0.000 0.195 19 E C 1.489 178.107 176.600 0.030 0.000 1.010 19 E CA 1.150 57.572 56.400 0.037 0.000 0.856 19 E CB -0.879 28.845 29.700 0.041 0.000 0.795 19 E HN 0.591 nan 8.360 nan 0.000 0.504 20 G N 0.070 108.885 108.800 0.026 0.000 3.042 20 G HA2 -0.014 3.946 3.960 0.000 0.000 0.212 20 G HA3 -0.014 3.946 3.960 0.000 0.000 0.212 20 G C 0.294 175.207 174.900 0.020 0.000 1.166 20 G CA -0.468 44.644 45.100 0.021 0.000 0.767 20 G HN 0.154 nan 8.290 nan 0.000 0.546 21 K N 0.592 121.006 120.400 0.023 0.000 2.087 21 K HA 0.361 4.681 4.320 0.000 0.000 0.255 21 K C -0.261 176.354 176.600 0.024 0.000 0.988 21 K CA -0.459 55.841 56.287 0.022 0.000 0.915 21 K CB 0.700 33.213 32.500 0.022 0.000 1.043 21 K HN -0.020 nan 8.250 nan 0.000 0.457 22 T N 3.381 117.948 114.554 0.022 0.000 2.817 22 T HA 0.044 4.394 4.350 0.000 0.000 0.295 22 T C 0.090 174.808 174.700 0.030 0.000 0.958 22 T CA -0.317 61.798 62.100 0.024 0.000 1.157 22 T CB 0.041 68.921 68.868 0.020 0.000 0.898 22 T HN 0.429 nan 8.240 nan 0.000 0.536 23 L N 4.197 125.443 121.223 0.038 0.000 2.601 23 L HA 0.361 4.701 4.340 0.000 0.000 0.277 23 L C 1.228 178.126 176.870 0.047 0.000 1.219 23 L CA 1.893 56.763 54.840 0.050 0.000 0.915 23 L CB -0.526 41.571 42.059 0.064 0.000 1.160 23 L HN 0.894 nan 8.230 nan 0.000 0.494 24 G N 3.678 112.507 108.800 0.047 0.000 3.079 24 G HA2 -0.312 3.648 3.960 0.000 0.000 0.214 24 G HA3 -0.312 3.648 3.960 0.000 0.000 0.214 24 G C 1.390 176.305 174.900 0.025 0.000 1.335 24 G CA 0.279 45.403 45.100 0.039 0.000 0.822 24 G HN 0.647 nan 8.290 nan 0.000 0.545 25 R N 0.323 120.835 120.500 0.021 0.000 2.200 25 R HA 0.017 4.357 4.340 0.000 0.000 0.234 25 R C 2.547 178.856 176.300 0.014 0.000 1.127 25 R CA 1.744 57.852 56.100 0.014 0.000 0.989 25 R CB -0.245 30.062 30.300 0.013 0.000 0.869 25 R HN 0.579 nan 8.270 nan 0.000 0.459 26 L N -0.427 120.809 121.223 0.021 0.000 2.145 26 L HA 0.176 4.516 4.340 0.000 0.000 0.201 26 L C 2.136 179.020 176.870 0.023 0.000 1.075 26 L CA 1.676 56.530 54.840 0.023 0.000 0.773 26 L CB -0.749 41.327 42.059 0.029 0.000 0.936 26 L HN -0.021 nan 8.230 nan 0.000 0.451 27 A N -0.718 122.120 122.820 0.030 0.000 1.917 27 A HA -0.243 4.077 4.320 0.000 0.000 0.219 27 A C 2.257 179.850 177.584 0.015 0.000 1.182 27 A CA 2.471 54.527 52.037 0.032 0.000 0.633 27 A CB -1.427 17.601 19.000 0.046 0.000 0.819 27 A HN 0.536 nan 8.150 nan 0.000 0.448 28 T N -0.073 114.486 114.554 0.008 0.000 2.624 28 T HA -0.217 4.133 4.350 0.000 0.000 0.268 28 T C 1.931 176.623 174.700 -0.014 0.000 1.041 28 T CA 2.112 64.207 62.100 -0.007 0.000 1.159 28 T CB -0.278 68.585 68.868 -0.008 0.000 0.863 28 T HN 0.644 nan 8.240 nan 0.000 0.434 29 K N 0.513 120.910 120.400 -0.004 0.000 2.057 29 K HA 0.050 4.370 4.320 0.000 0.000 0.207 29 K C 2.163 178.763 176.600 -0.000 0.000 1.049 29 K CA 1.181 57.468 56.287 -0.001 0.000 0.931 29 K CB -0.316 32.189 32.500 0.009 0.000 0.714 29 K HN 0.385 nan 8.250 nan 0.000 0.440 30 I N 0.956 121.528 120.570 0.003 0.000 2.850 30 I HA -0.222 3.948 4.170 0.000 0.000 0.266 30 I C 2.268 178.373 176.117 -0.021 0.000 1.257 30 I CA 0.653 61.952 61.300 -0.002 0.000 1.465 30 I CB -0.411 37.593 38.000 0.007 0.000 1.091 30 I HN 0.158 nan 8.210 nan 0.000 0.467 31 A N 0.880 123.685 122.820 -0.026 0.000 1.901 31 A HA -0.057 4.263 4.320 0.000 0.000 0.210 31 A C 2.346 179.876 177.584 -0.090 0.000 1.208 31 A CA 1.323 53.333 52.037 -0.045 0.000 0.644 31 A CB -0.833 18.145 19.000 -0.036 0.000 0.863 31 A HN 0.324 nan 8.150 nan 0.000 0.454 32 T N 0.856 115.351 114.554 -0.099 0.000 2.849 32 T HA -0.081 4.269 4.350 0.000 0.000 0.270 32 T C 1.732 176.316 174.700 -0.194 0.000 1.066 32 T CA 1.346 63.347 62.100 -0.165 0.000 1.130 32 T CB -0.341 68.455 68.868 -0.120 0.000 0.864 32 T HN 0.297 nan 8.240 nan 0.000 0.481 33 L N -0.040 121.132 121.223 -0.084 0.000 2.095 33 L HA 0.025 4.365 4.340 0.000 0.000 0.204 33 L C 2.432 179.239 176.870 -0.106 0.000 1.080 33 L CA 0.486 55.307 54.840 -0.031 0.000 0.759 33 L CB -0.417 41.671 42.059 0.048 0.000 0.914 33 L HN 0.200 nan 8.230 nan 0.000 0.439 34 L N -0.040 121.118 121.223 -0.107 0.000 2.083 34 L HA -0.110 4.230 4.340 0.000 0.000 0.209 34 L C 2.096 178.896 176.870 -0.117 0.000 1.083 34 L CA 1.487 56.250 54.840 -0.127 0.000 0.752 34 L CB -0.893 41.102 42.059 -0.105 0.000 0.899 34 L HN 0.222 nan 8.230 nan 0.000 0.433 35 R N -1.880 118.539 120.500 -0.134 0.000 2.716 35 R HA 0.316 4.656 4.340 0.000 0.000 0.202 35 R C 1.207 177.409 176.300 -0.162 0.000 1.114 35 R CA 0.347 56.400 56.100 -0.080 0.000 1.084 35 R CB -0.562 29.587 30.300 -0.252 0.000 1.282 35 R HN 0.121 nan 8.270 nan 0.000 0.506 36 G N -0.352 108.336 108.800 -0.186 0.000 3.274 36 G HA2 -0.018 3.942 3.960 0.000 0.000 0.250 36 G HA3 -0.018 3.942 3.960 0.000 0.000 0.250 36 G C 0.749 175.339 174.900 -0.518 0.000 1.024 36 G CA -0.285 44.690 45.100 -0.210 0.000 0.840 36 G HN 0.226 nan 8.290 nan 0.000 0.522 37 K N 1.465 121.350 120.400 -0.859 0.000 2.317 37 K HA -0.284 4.036 4.320 0.000 0.000 0.206 37 K C 1.912 178.318 176.600 -0.324 0.000 1.039 37 K CA 2.027 57.863 56.287 -0.751 0.000 0.935 37 K CB -0.400 31.707 32.500 -0.655 0.000 0.733 37 K HN 0.744 nan 8.250 nan 0.000 0.487 38 H N -0.090 118.886 119.070 -0.158 0.000 2.548 38 H HA 0.077 4.633 4.556 0.000 0.000 0.268 38 H C 0.421 175.730 175.328 -0.031 0.000 0.975 38 H CA 0.009 56.008 56.048 -0.082 0.000 1.195 38 H CB -0.280 29.447 29.762 -0.058 0.000 1.397 38 H HN 0.193 nan 8.280 nan 0.000 0.572 39 R N 1.254 121.995 120.500 0.401 0.000 2.387 39 R HA 0.319 4.659 4.340 0.000 0.000 0.314 39 R C -2.279 174.123 176.300 0.169 0.000 0.958 39 R CA -2.043 54.224 56.100 0.278 0.000 0.846 39 R CB 1.117 31.615 30.300 0.329 0.000 1.147 39 R HN -0.052 nan 8.270 nan 0.000 0.447 40 P HA -0.217 nan 4.420 nan 0.000 0.225 40 P C 0.137 177.497 177.300 0.100 0.000 1.141 40 P CA 1.075 64.225 63.100 0.084 0.000 0.774 40 P CB 0.280 32.009 31.700 0.048 0.000 0.760 41 D N -1.069 119.410 120.400 0.133 0.000 2.149 41 D HA -0.133 4.507 4.640 0.000 0.000 0.201 41 D C 0.591 176.982 176.300 0.151 0.000 0.972 41 D CA -0.039 54.034 54.000 0.122 0.000 0.835 41 D CB -0.522 40.355 40.800 0.129 0.000 0.966 41 D HN 0.172 nan 8.370 nan 0.000 0.476 42 W N 1.210 122.500 121.300 -0.017 0.000 2.694 42 W HA -0.206 4.454 4.660 0.000 0.000 0.306 42 W C -1.003 175.500 176.519 -0.026 0.000 0.835 42 W CA 1.007 58.332 57.345 -0.034 0.000 0.962 42 W CB 0.247 29.678 29.460 -0.048 0.000 1.046 42 W HN -0.042 nan 8.180 nan 0.000 0.516 43 T N 7.472 121.433 114.554 -0.988 0.000 3.348 43 T HA 0.087 4.437 4.350 0.000 0.000 0.328 43 T C -1.040 172.799 174.700 -1.436 0.000 0.913 43 T CA -0.747 60.803 62.100 -0.917 0.000 1.043 43 T CB 1.721 70.342 68.868 -0.412 0.000 1.021 43 T HN 0.329 nan 8.240 nan 0.000 0.461 44 P HA -0.189 nan 4.420 nan 0.000 0.217 44 P C 0.454 177.502 177.300 -0.419 0.000 1.148 44 P CA 1.390 63.977 63.100 -0.856 0.000 0.834 44 P CB -0.065 31.483 31.700 -0.254 0.000 0.783 45 N N -1.274 117.220 118.700 -0.342 0.000 2.558 45 N HA 0.252 4.992 4.740 0.000 0.000 0.281 45 N C 0.573 175.981 175.510 -0.169 0.000 1.219 45 N CA -0.553 52.385 53.050 -0.187 0.000 0.942 45 N CB 0.785 39.197 38.487 -0.126 0.000 1.241 45 N HN -0.087 nan 8.380 nan 0.000 0.511 46 V N -0.741 119.049 119.914 -0.206 0.000 3.406 46 V HA 0.437 4.557 4.120 0.000 0.000 0.266 46 V C -0.261 175.780 176.094 -0.087 0.000 1.697 46 V CA 0.523 62.743 62.300 -0.133 0.000 1.046 46 V CB 0.076 31.817 31.823 -0.136 0.000 0.879 46 V HN 0.482 nan 8.190 nan 0.000 0.399 47 A N 1.869 124.640 122.820 -0.083 0.000 1.940 47 A HA -0.135 4.185 4.320 0.000 0.000 0.245 47 A C -0.055 177.525 177.584 -0.007 0.000 1.356 47 A CA 1.297 53.319 52.037 -0.026 0.000 0.699 47 A CB -1.974 17.003 19.000 -0.039 0.000 1.180 47 A HN 1.535 nan 8.150 nan 0.000 0.272 48 M N 0.605 120.226 119.600 0.035 0.000 3.404 48 M HA 0.558 5.038 4.480 0.000 0.000 0.398 48 M C 0.366 176.723 176.300 0.095 0.000 1.599 48 M CA 0.554 55.892 55.300 0.063 0.000 0.696 48 M CB 0.652 33.283 32.600 0.051 0.000 1.427 48 M HN 1.350 nan 8.290 nan 0.000 0.502 49 G N -0.547 108.279 108.800 0.044 0.000 2.454 49 G HA2 0.611 4.571 3.960 0.000 0.000 0.329 49 G HA3 0.611 4.571 3.960 0.000 0.000 0.329 49 G C -0.950 173.947 174.900 -0.005 0.000 1.177 49 G CA -0.615 44.486 45.100 0.001 0.000 0.951 49 G HN 0.351 nan 8.290 nan 0.000 0.485 50 D N -0.090 120.343 120.400 0.056 0.000 2.419 50 D HA 0.031 4.671 4.640 0.000 0.000 0.236 50 D C -0.419 175.837 176.300 -0.073 0.000 1.165 50 D CA 0.693 54.741 54.000 0.080 0.000 0.882 50 D CB 0.815 41.703 40.800 0.146 0.000 1.201 50 D HN 0.025 nan 8.370 nan 0.000 0.443 51 F N 0.758 120.481 119.950 -0.378 0.000 2.421 51 F HA 0.150 4.678 4.527 0.000 0.000 0.358 51 F C 0.498 176.052 175.800 -0.411 0.000 1.115 51 F CA -0.485 57.131 58.000 -0.640 0.000 1.160 51 F CB 0.885 38.944 39.000 -1.569 0.000 1.123 51 F HN -0.095 nan 8.300 nan 0.000 0.508 52 V N 5.269 125.084 119.914 -0.166 0.000 2.439 52 V HA 0.372 4.492 4.120 0.000 0.000 0.282 52 V C -0.366 175.723 176.094 -0.008 0.000 1.039 52 V CA -0.705 61.562 62.300 -0.055 0.000 0.913 52 V CB 1.731 33.522 31.823 -0.055 0.000 0.983 52 V HN 0.394 nan 8.190 nan 0.000 0.460 53 V N 6.037 126.000 119.914 0.081 0.000 2.289 53 V HA 0.297 4.417 4.120 0.000 0.000 0.272 53 V C -0.024 176.147 176.094 0.128 0.000 1.026 53 V CA -0.537 61.869 62.300 0.176 0.000 0.807 53 V CB 1.294 33.285 31.823 0.279 0.000 1.044 53 V HN 0.603 nan 8.190 nan 0.000 0.443 54 V N 4.872 124.853 119.914 0.112 0.000 2.686 54 V HA 0.455 4.575 4.120 0.000 0.000 0.295 54 V C 0.243 176.445 176.094 0.181 0.000 1.055 54 V CA -0.056 62.304 62.300 0.099 0.000 1.050 54 V CB 1.755 33.615 31.823 0.062 0.000 0.984 54 V HN 0.527 nan 8.190 nan 0.000 0.482 55 V N 3.800 123.803 119.914 0.149 0.000 3.102 55 V HA 0.563 4.683 4.120 0.000 0.000 0.312 55 V C -0.013 176.162 176.094 0.135 0.000 1.135 55 V CA -0.860 61.555 62.300 0.192 0.000 1.022 55 V CB 2.013 33.925 31.823 0.148 0.000 1.056 55 V HN 1.078 nan 8.190 nan 0.000 0.436 56 N N 1.932 120.716 118.700 0.140 0.000 2.608 56 N HA -0.143 4.597 4.740 0.000 0.000 0.273 56 N C 0.080 175.642 175.510 0.087 0.000 1.133 56 N CA 0.885 53.994 53.050 0.098 0.000 0.726 56 N CB -0.412 38.118 38.487 0.072 0.000 0.890 56 N HN 1.085 nan 8.380 nan 0.000 0.548 57 A N 2.428 125.305 122.820 0.095 0.000 3.141 57 A HA 0.262 4.582 4.320 0.000 0.000 0.158 57 A C 0.570 178.187 177.584 0.055 0.000 1.606 57 A CA 0.967 53.048 52.037 0.074 0.000 1.052 57 A CB -0.432 18.613 19.000 0.074 0.000 1.645 57 A HN 0.886 nan 8.150 nan 0.000 0.778 58 D N -2.055 118.371 120.400 0.045 0.000 5.285 58 D HA -0.310 4.330 4.640 0.000 0.000 0.287 58 D C 0.425 176.742 176.300 0.027 0.000 2.370 58 D CA 1.467 55.484 54.000 0.029 0.000 1.039 58 D CB -0.431 40.384 40.800 0.025 0.000 1.128 58 D HN 0.857 nan 8.370 nan 0.000 1.192 59 K N -1.485 118.926 120.400 0.018 0.000 10.392 59 K HA -0.298 4.022 4.320 0.000 0.000 0.519 59 K C 0.606 177.218 176.600 0.020 0.000 0.376 59 K CA 1.851 58.148 56.287 0.018 0.000 1.951 59 K CB -1.900 30.613 32.500 0.022 0.000 0.744 59 K HN 0.695 nan 8.250 nan 0.000 1.160 60 I N 3.143 123.729 120.570 0.027 0.000 2.732 60 I HA -0.295 3.875 4.170 0.000 0.000 0.127 60 I C 0.628 176.761 176.117 0.027 0.000 0.882 60 I CA 0.364 61.683 61.300 0.031 0.000 2.785 60 I CB -0.621 37.402 38.000 0.038 0.000 0.553 60 I HN 0.213 nan 8.210 nan 0.000 0.352 61 R N 4.212 124.726 120.500 0.024 0.000 2.705 61 R HA 0.246 4.586 4.340 0.000 0.000 0.264 61 R C -0.106 176.209 176.300 0.025 0.000 0.988 61 R CA -0.027 56.086 56.100 0.021 0.000 1.103 61 R CB 0.481 30.793 30.300 0.019 0.000 0.950 61 R HN 0.539 nan 8.270 nan 0.000 0.427 62 V N 2.515 122.442 119.914 0.022 0.000 2.719 62 V HA 0.139 4.259 4.120 0.000 0.000 0.289 62 V C 0.164 176.270 176.094 0.020 0.000 1.167 62 V CA -0.367 61.948 62.300 0.025 0.000 0.929 62 V CB 1.837 33.678 31.823 0.029 0.000 1.050 62 V HN 1.006 nan 8.190 nan 0.000 0.448 63 T N 3.803 118.368 114.554 0.019 0.000 2.600 63 T HA 0.429 4.779 4.350 0.000 0.000 0.369 63 T C 1.441 176.149 174.700 0.014 0.000 1.055 63 T CA 0.451 62.559 62.100 0.014 0.000 1.051 63 T CB -0.266 68.610 68.868 0.013 0.000 1.106 63 T HN 2.182 nan 8.240 nan 0.000 0.524 64 G N 0.898 109.704 108.800 0.011 0.000 2.572 64 G HA2 -0.340 3.620 3.960 0.000 0.000 0.547 64 G HA3 -0.340 3.620 3.960 0.000 0.000 0.547 64 G C 0.335 175.242 174.900 0.011 0.000 1.354 64 G CA 0.846 45.952 45.100 0.010 0.000 0.935 64 G HN 0.891 nan 8.290 nan 0.000 0.528 65 K N 0.569 120.975 120.400 0.011 0.000 2.577 65 K HA 0.190 4.510 4.320 0.000 0.000 0.210 65 K C 1.849 178.458 176.600 0.015 0.000 1.048 65 K CA 0.066 56.359 56.287 0.011 0.000 1.188 65 K CB 0.485 32.991 32.500 0.009 0.000 0.910 65 K HN 0.443 nan 8.250 nan 0.000 0.483 66 K N 0.728 121.140 120.400 0.020 0.000 2.173 66 K HA -0.129 4.191 4.320 0.000 0.000 0.207 66 K C 0.373 176.991 176.600 0.029 0.000 1.046 66 K CA 0.993 57.298 56.287 0.031 0.000 0.929 66 K CB -0.392 32.131 32.500 0.039 0.000 0.720 66 K HN 0.085 nan 8.250 nan 0.000 0.453 67 L N 1.983 123.215 121.223 0.015 0.000 2.418 67 L HA 0.033 4.373 4.340 0.000 0.000 0.274 67 L C -0.062 176.810 176.870 0.004 0.000 1.135 67 L CA 0.149 54.991 54.840 0.002 0.000 0.870 67 L CB -0.176 41.881 42.059 -0.003 0.000 1.154 67 L HN 0.169 nan 8.230 nan 0.000 0.462 68 E N 3.489 123.690 120.200 0.002 0.000 3.117 68 E HA -0.234 4.116 4.350 0.000 0.000 0.156 68 E C -0.039 176.570 176.600 0.014 0.000 1.699 68 E CA 1.118 57.521 56.400 0.006 0.000 0.728 68 E CB -0.960 28.741 29.700 0.001 0.000 1.091 68 E HN 0.783 nan 8.360 nan 0.000 0.369 69 Q N -0.087 119.728 119.800 0.024 0.000 7.947 69 Q HA -0.104 4.236 4.340 0.000 0.000 0.369 69 Q C -0.323 175.701 176.000 0.041 0.000 0.943 69 Q CA 0.534 56.353 55.803 0.026 0.000 0.540 69 Q CB -0.484 28.265 28.738 0.020 0.000 0.161 69 Q HN 0.339 nan 8.270 nan 0.000 0.898 70 K N 2.534 122.970 120.400 0.060 0.000 2.349 70 K HA 0.409 4.729 4.320 0.000 0.000 0.288 70 K C -0.752 175.939 176.600 0.151 0.000 1.058 70 K CA 0.277 56.623 56.287 0.099 0.000 0.953 70 K CB 0.238 32.825 32.500 0.144 0.000 0.997 70 K HN 0.095 nan 8.250 nan 0.000 0.477 71 I N 5.969 126.616 120.570 0.128 0.000 2.382 71 I HA 0.204 4.374 4.170 0.000 0.000 0.286 71 I C -0.810 175.407 176.117 0.166 0.000 1.002 71 I CA -1.188 60.205 61.300 0.155 0.000 1.135 71 I CB 0.809 38.854 38.000 0.075 0.000 1.288 71 I HN 0.514 nan 8.210 nan 0.000 0.448 72 Y N 4.160 124.424 120.300 -0.059 0.000 2.359 72 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 72 Y C 0.996 176.884 175.900 -0.020 0.000 1.058 72 Y CA -0.951 57.100 58.100 -0.082 0.000 1.244 72 Y CB 1.061 39.453 38.460 -0.114 0.000 1.187 72 Y HN 0.483 nan 8.280 nan 0.000 0.510 73 T N 2.704 117.306 114.554 0.080 0.000 2.824 73 T HA 0.728 5.078 4.350 0.000 0.000 0.282 73 T C -0.460 174.305 174.700 0.108 0.000 0.993 73 T CA -1.185 60.968 62.100 0.088 0.000 0.967 73 T CB 1.540 70.440 68.868 0.055 0.000 0.960 73 T HN 0.577 nan 8.240 nan 0.000 0.441 74 R N 1.698 122.271 120.500 0.122 0.000 2.599 74 R HA 0.445 4.785 4.340 0.000 0.000 0.295 74 R C -1.784 174.622 176.300 0.176 0.000 0.963 74 R CA -0.918 55.260 56.100 0.129 0.000 0.883 74 R CB 2.009 32.368 30.300 0.098 0.000 1.171 74 R HN 0.758 nan 8.270 nan 0.000 0.450 75 Y N 2.315 122.639 120.300 0.039 0.000 2.341 75 Y HA 0.289 4.839 4.550 0.000 0.000 0.338 75 Y C -0.183 175.748 175.900 0.053 0.000 0.965 75 Y CA -0.737 57.388 58.100 0.041 0.000 1.108 75 Y CB 1.240 39.717 38.460 0.029 0.000 1.180 75 Y HN 0.694 nan 8.280 nan 0.000 0.458 76 S N 2.860 118.308 115.700 -0.421 0.000 2.694 76 S HA 0.565 5.035 4.470 0.000 0.000 0.278 76 S C 1.144 175.291 174.600 -0.756 0.000 1.152 76 S CA -0.256 57.725 58.200 -0.364 0.000 1.010 76 S CB 1.031 64.172 63.200 -0.098 0.000 1.104 76 S HN 0.940 nan 8.310 nan 0.000 0.547 77 G N -0.344 108.285 108.800 -0.285 0.000 2.505 77 G HA2 0.061 4.021 3.960 0.000 0.000 0.214 77 G HA3 0.061 4.021 3.960 0.000 0.000 0.214 77 G C -0.004 174.722 174.900 -0.291 0.000 1.237 77 G CA 0.238 45.114 45.100 -0.373 0.000 0.802 77 G HN 0.700 nan 8.290 nan 0.000 0.549 78 Y N 2.527 122.736 120.300 -0.152 0.000 3.137 78 Y HA 0.078 4.628 4.550 0.000 0.000 0.348 78 Y C -1.421 174.489 175.900 0.016 0.000 1.275 78 Y CA -1.459 56.611 58.100 -0.050 0.000 1.516 78 Y CB -0.678 37.756 38.460 -0.043 0.000 1.268 78 Y HN 0.151 nan 8.280 nan 0.000 0.644 79 P HA 0.105 nan 4.420 nan 0.000 0.271 79 P C 0.607 178.005 177.300 0.164 0.000 1.216 79 P CA 0.783 63.982 63.100 0.165 0.000 0.776 79 P CB 0.908 32.672 31.700 0.107 0.000 0.881 80 G N 2.296 111.196 108.800 0.166 0.000 2.198 80 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 80 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 80 G C 0.725 175.713 174.900 0.147 0.000 1.025 80 G CA 0.009 45.187 45.100 0.131 0.000 0.769 80 G HN 0.876 nan 8.290 nan 0.000 0.507 81 G N -0.682 108.249 108.800 0.217 0.000 3.678 81 G HA2 0.481 4.441 3.960 0.000 0.000 0.287 81 G HA3 0.481 4.441 3.960 0.000 0.000 0.287 81 G C 0.160 175.202 174.900 0.236 0.000 1.280 81 G CA 0.049 45.243 45.100 0.155 0.000 1.118 81 G HN 0.951 nan 8.290 nan 0.000 0.563 82 L N 0.283 121.653 121.223 0.245 0.000 2.277 82 L HA 0.525 4.865 4.340 0.000 0.000 0.284 82 L C -0.193 176.753 176.870 0.126 0.000 1.028 82 L CA -0.775 54.201 54.840 0.226 0.000 0.835 82 L CB 0.713 42.869 42.059 0.162 0.000 1.215 82 L HN -0.091 nan 8.230 nan 0.000 0.425 83 K N 5.005 125.472 120.400 0.112 0.000 2.183 83 K HA 0.436 4.756 4.320 0.000 0.000 0.274 83 K C -0.742 175.905 176.600 0.079 0.000 1.009 83 K CA -0.549 55.785 56.287 0.080 0.000 0.888 83 K CB 1.335 33.876 32.500 0.068 0.000 1.078 83 K HN 0.477 nan 8.250 nan 0.000 0.459 84 K N 3.502 123.941 120.400 0.065 0.000 2.274 84 K HA 0.469 4.789 4.320 0.000 0.000 0.262 84 K C -0.607 176.030 176.600 0.062 0.000 0.961 84 K CA -0.458 55.867 56.287 0.065 0.000 0.833 84 K CB 1.248 33.777 32.500 0.049 0.000 1.102 84 K HN 0.413 nan 8.250 nan 0.000 0.436 85 I N 4.995 125.614 120.570 0.081 0.000 2.478 85 I HA 0.287 4.457 4.170 0.000 0.000 0.287 85 I C -2.284 173.864 176.117 0.053 0.000 1.042 85 I CA -2.420 58.913 61.300 0.055 0.000 1.067 85 I CB 2.279 40.308 38.000 0.047 0.000 1.233 85 I HN 0.400 nan 8.210 nan 0.000 0.431 86 P HA 0.144 nan 4.420 nan 0.000 0.276 86 P C 0.899 178.147 177.300 -0.086 0.000 1.244 86 P CA -0.413 62.691 63.100 0.007 0.000 0.801 86 P CB 1.754 33.457 31.700 0.004 0.000 1.006 87 L N 0.886 122.058 121.223 -0.084 0.000 2.013 87 L HA -0.263 4.077 4.340 0.000 0.000 0.212 87 L C 2.522 179.302 176.870 -0.149 0.000 1.073 87 L CA 1.984 56.714 54.840 -0.183 0.000 0.753 87 L CB -0.510 41.511 42.059 -0.063 0.000 0.890 87 L HN 0.472 nan 8.230 nan 0.000 0.432 88 E N -0.373 119.779 120.200 -0.079 0.000 2.045 88 E HA -0.311 4.039 4.350 0.000 0.000 0.212 88 E C 2.110 178.664 176.600 -0.076 0.000 1.039 88 E CA 1.642 58.006 56.400 -0.061 0.000 0.860 88 E CB -0.210 29.468 29.700 -0.037 0.000 0.776 88 E HN 0.317 nan 8.360 nan 0.000 0.467 89 K N 0.195 120.551 120.400 -0.072 0.000 2.107 89 K HA -0.185 4.135 4.320 0.000 0.000 0.211 89 K C 2.069 178.617 176.600 -0.086 0.000 1.049 89 K CA 1.259 57.506 56.287 -0.067 0.000 0.927 89 K CB -0.381 32.091 32.500 -0.047 0.000 0.714 89 K HN 0.227 nan 8.250 nan 0.000 0.452 90 M N 0.331 119.843 119.600 -0.147 0.000 2.117 90 M HA -0.117 4.363 4.480 0.000 0.000 0.262 90 M C 2.312 178.553 176.300 -0.099 0.000 1.065 90 M CA 1.375 56.574 55.300 -0.168 0.000 1.114 90 M CB -0.681 31.659 32.600 -0.434 0.000 1.361 90 M HN 0.094 nan 8.290 nan 0.000 0.408 91 L N -0.849 120.311 121.223 -0.105 0.000 2.049 91 L HA -0.089 4.251 4.340 0.000 0.000 0.203 91 L C 2.661 179.497 176.870 -0.056 0.000 1.074 91 L CA 0.920 55.723 54.840 -0.061 0.000 0.749 91 L CB -0.920 41.107 42.059 -0.053 0.000 0.907 91 L HN 0.234 nan 8.230 nan 0.000 0.439 92 A N -1.311 121.471 122.820 -0.064 0.000 1.940 92 A HA -0.248 4.072 4.320 0.000 0.000 0.221 92 A C 1.455 178.981 177.584 -0.097 0.000 1.190 92 A CA 2.413 54.411 52.037 -0.065 0.000 0.647 92 A CB -0.628 18.336 19.000 -0.061 0.000 0.821 92 A HN 0.399 nan 8.150 nan 0.000 0.457 93 T N -1.855 112.620 114.554 -0.132 0.000 3.170 93 T HA 0.496 4.846 4.350 0.000 0.000 0.315 93 T C -1.007 173.521 174.700 -0.285 0.000 0.967 93 T CA -0.280 61.650 62.100 -0.283 0.000 1.024 93 T CB 0.008 68.668 68.868 -0.347 0.000 1.018 93 T HN 0.542 nan 8.240 nan 0.000 0.449 94 H N 3.306 122.371 119.070 -0.007 0.000 3.138 94 H HA -0.072 4.484 4.556 0.000 0.000 0.337 94 H C -2.570 172.752 175.328 -0.010 0.000 1.347 94 H CA 0.580 56.628 56.048 -0.000 0.000 1.254 94 H CB -1.361 28.403 29.762 0.002 0.000 1.456 94 H HN 0.550 nan 8.280 nan 0.000 0.453 95 P HA -0.119 nan 4.420 nan 0.000 0.221 95 P C 1.497 178.834 177.300 0.062 0.000 1.155 95 P CA 1.308 64.434 63.100 0.043 0.000 0.812 95 P CB 0.373 32.089 31.700 0.026 0.000 0.801 96 E N 1.226 121.472 120.200 0.076 0.000 2.204 96 E HA -0.207 4.143 4.350 0.000 0.000 0.195 96 E C 2.097 178.743 176.600 0.077 0.000 0.990 96 E CA 0.900 57.335 56.400 0.058 0.000 0.821 96 E CB -0.970 28.746 29.700 0.026 0.000 0.750 96 E HN 0.265 nan 8.360 nan 0.000 0.477 97 R N 1.026 121.587 120.500 0.101 0.000 2.073 97 R HA -0.041 4.299 4.340 0.000 0.000 0.229 97 R C 2.420 178.829 176.300 0.182 0.000 1.120 97 R CA 1.119 57.300 56.100 0.136 0.000 0.967 97 R CB -0.114 30.255 30.300 0.116 0.000 0.862 97 R HN 0.067 nan 8.270 nan 0.000 0.436 98 V N 1.855 121.836 119.914 0.112 0.000 2.250 98 V HA -0.319 3.801 4.120 0.000 0.000 0.250 98 V C 2.364 178.588 176.094 0.217 0.000 1.060 98 V CA 1.947 64.319 62.300 0.119 0.000 1.030 98 V CB -0.645 31.182 31.823 0.007 0.000 0.643 98 V HN 0.440 nan 8.190 nan 0.000 0.445 99 L N -0.206 121.110 121.223 0.155 0.000 2.095 99 L HA -0.064 4.276 4.340 0.000 0.000 0.204 99 L C 2.438 179.417 176.870 0.182 0.000 1.080 99 L CA 1.835 56.764 54.840 0.147 0.000 0.759 99 L CB -0.882 41.234 42.059 0.096 0.000 0.914 99 L HN 0.442 nan 8.230 nan 0.000 0.439 100 E N -0.885 119.427 120.200 0.187 0.000 2.130 100 E HA -0.301 4.049 4.350 0.000 0.000 0.196 100 E C 2.039 178.823 176.600 0.307 0.000 0.998 100 E CA 1.358 57.909 56.400 0.250 0.000 0.806 100 E CB -0.068 29.768 29.700 0.227 0.000 0.738 100 E HN 0.547 nan 8.360 nan 0.000 0.459 101 H N -0.011 119.162 119.070 0.171 0.000 2.268 101 H HA -0.026 4.530 4.556 0.000 0.000 0.304 101 H C 2.026 177.388 175.328 0.057 0.000 1.064 101 H CA 1.736 57.847 56.048 0.105 0.000 1.316 101 H CB -0.260 29.612 29.762 0.184 0.000 1.386 101 H HN 0.169 nan 8.280 nan 0.000 0.496 102 A N 1.059 124.083 122.820 0.341 0.000 1.927 102 A HA -0.216 4.104 4.320 0.000 0.000 0.220 102 A C 2.840 180.484 177.584 0.100 0.000 1.185 102 A CA 3.152 55.311 52.037 0.203 0.000 0.639 102 A CB -1.236 17.860 19.000 0.161 0.000 0.820 102 A HN 0.421 nan 8.150 nan 0.000 0.451 103 V N -1.513 118.472 119.914 0.117 0.000 2.307 103 V HA -0.250 3.870 4.120 0.000 0.000 0.245 103 V C 2.314 178.451 176.094 0.073 0.000 1.045 103 V CA 2.419 64.778 62.300 0.099 0.000 1.024 103 V CB -1.199 30.702 31.823 0.131 0.000 0.651 103 V HN 0.575 nan 8.190 nan 0.000 0.449 104 K N 1.901 122.332 120.400 0.051 0.000 2.034 104 K HA -0.163 4.157 4.320 0.000 0.000 0.214 104 K C 1.905 178.397 176.600 -0.181 0.000 1.051 104 K CA 2.116 58.287 56.287 -0.193 0.000 0.931 104 K CB -1.007 31.137 32.500 -0.595 0.000 0.715 104 K HN 0.582 nan 8.250 nan 0.000 0.446 105 G N -0.103 108.592 108.800 -0.174 0.000 3.028 105 G HA2 -0.066 3.894 3.960 0.000 0.000 0.205 105 G HA3 -0.066 3.894 3.960 0.000 0.000 0.205 105 G C 0.678 175.540 174.900 -0.062 0.000 1.182 105 G CA 0.169 45.193 45.100 -0.127 0.000 0.860 105 G HN 0.324 nan 8.290 nan 0.000 0.507 106 M N -0.059 119.513 119.600 -0.045 0.000 2.540 106 M HA 0.381 4.861 4.480 0.000 0.000 0.404 106 M C -0.534 175.749 176.300 -0.029 0.000 1.133 106 M CA 0.072 55.354 55.300 -0.029 0.000 0.900 106 M CB 0.974 33.566 32.600 -0.014 0.000 1.540 106 M HN -0.067 nan 8.290 nan 0.000 0.539 107 L N 0.078 121.280 121.223 -0.034 0.000 2.333 107 L HA 0.658 4.998 4.340 0.000 0.000 0.269 107 L C -2.208 174.646 176.870 -0.026 0.000 1.010 107 L CA -2.077 52.750 54.840 -0.021 0.000 0.818 107 L CB 1.136 43.194 42.059 -0.001 0.000 1.306 107 L HN -0.135 nan 8.230 nan 0.000 0.430 108 P HA -0.004 nan 4.420 nan 0.000 0.266 108 P C -0.141 177.146 177.300 -0.022 0.000 1.193 108 P CA -0.100 62.997 63.100 -0.004 0.000 0.770 108 P CB 0.430 32.143 31.700 0.022 0.000 0.836 109 K N 1.003 121.387 120.400 -0.028 0.000 2.418 109 K HA 0.113 4.433 4.320 0.000 0.000 0.195 109 K C 1.179 177.759 176.600 -0.033 0.000 1.035 109 K CA 0.124 56.386 56.287 -0.041 0.000 1.003 109 K CB -0.341 32.134 32.500 -0.042 0.000 0.793 109 K HN 0.472 nan 8.250 nan 0.000 0.494 110 G N 2.689 111.477 108.800 -0.019 0.000 2.583 110 G HA2 0.045 4.005 3.960 0.000 0.000 0.275 110 G HA3 0.045 4.005 3.960 0.000 0.000 0.275 110 G C -1.386 173.504 174.900 -0.016 0.000 1.342 110 G CA -1.014 44.076 45.100 -0.016 0.000 1.030 110 G HN -0.012 nan 8.290 nan 0.000 0.520 111 P HA -0.079 nan 4.420 nan 0.000 0.219 111 P C 2.041 179.338 177.300 -0.006 0.000 1.150 111 P CA 0.566 63.660 63.100 -0.009 0.000 0.814 111 P CB 0.184 31.879 31.700 -0.008 0.000 0.787 112 L N 0.963 122.182 121.223 -0.007 0.000 2.005 112 L HA 0.056 4.396 4.340 0.000 0.000 0.207 112 L C 2.609 179.479 176.870 0.001 0.000 1.072 112 L CA 2.482 57.318 54.840 -0.007 0.000 0.744 112 L CB -1.862 40.191 42.059 -0.010 0.000 0.895 112 L HN -0.029 nan 8.230 nan 0.000 0.433 113 G N 0.190 108.993 108.800 0.005 0.000 2.503 113 G HA2 -0.366 3.594 3.960 0.000 0.000 0.221 113 G HA3 -0.366 3.594 3.960 0.000 0.000 0.221 113 G C 1.636 176.542 174.900 0.011 0.000 1.131 113 G CA 1.132 46.237 45.100 0.008 0.000 0.756 113 G HN 0.643 nan 8.290 nan 0.000 0.572 114 R N -0.133 120.370 120.500 0.006 0.000 2.276 114 R HA 0.300 4.640 4.340 0.000 0.000 0.196 114 R C 2.252 178.592 176.300 0.066 0.000 0.961 114 R CA 0.510 56.628 56.100 0.030 0.000 1.024 114 R CB -0.279 30.014 30.300 -0.011 0.000 0.940 114 R HN 0.330 nan 8.270 nan 0.000 0.480 115 R N 1.366 121.879 120.500 0.021 0.000 2.073 115 R HA 0.042 4.382 4.340 0.000 0.000 0.229 115 R C 2.092 178.364 176.300 -0.046 0.000 1.120 115 R CA 1.054 57.151 56.100 -0.004 0.000 0.967 115 R CB -0.228 30.061 30.300 -0.019 0.000 0.862 115 R HN 0.248 nan 8.270 nan 0.000 0.436 116 L N -0.025 121.171 121.223 -0.045 0.000 2.013 116 L HA -0.222 4.118 4.340 0.000 0.000 0.212 116 L C 2.369 179.180 176.870 -0.099 0.000 1.073 116 L CA 1.416 56.193 54.840 -0.106 0.000 0.753 116 L CB -0.719 41.309 42.059 -0.051 0.000 0.890 116 L HN 0.213 nan 8.230 nan 0.000 0.432 117 F N 1.308 121.178 119.950 -0.133 0.000 2.154 117 F HA -0.275 4.252 4.527 0.000 0.000 0.301 117 F C 2.423 178.142 175.800 -0.135 0.000 1.087 117 F CA 1.690 59.617 58.000 -0.122 0.000 1.274 117 F CB -0.238 38.707 39.000 -0.092 0.000 1.009 117 F HN -0.074 nan 8.300 nan 0.000 0.485 118 K N -0.092 120.215 120.400 -0.154 0.000 2.097 118 K HA -0.105 4.216 4.320 0.000 0.000 0.206 118 K C 1.129 177.520 176.600 -0.348 0.000 1.049 118 K CA 1.065 57.215 56.287 -0.228 0.000 0.933 118 K CB -0.237 32.217 32.500 -0.077 0.000 0.717 118 K HN 0.156 nan 8.250 nan 0.000 0.442 119 R N 1.646 121.853 120.500 -0.488 0.000 4.160 119 R HA 0.077 4.417 4.340 0.000 0.000 0.216 119 R C -0.056 175.864 176.300 -0.632 0.000 2.009 119 R CA 0.329 55.889 56.100 -0.900 0.000 1.664 119 R CB -0.617 28.874 30.300 -1.348 0.000 1.216 119 R HN 0.148 nan 8.270 nan 0.000 0.648 120 L N 0.516 121.468 121.223 -0.452 0.000 2.680 120 L HA 0.380 4.720 4.340 0.000 0.000 0.260 120 L C -1.700 174.985 176.870 -0.309 0.000 0.975 120 L CA -0.624 54.002 54.840 -0.357 0.000 0.920 120 L CB 1.659 43.492 42.059 -0.376 0.000 1.234 120 L HN -0.044 nan 8.230 nan 0.000 0.429 121 K N 3.249 123.572 120.400 -0.128 0.000 2.185 121 K HA 0.718 5.038 4.320 0.000 0.000 0.269 121 K C -0.678 175.831 176.600 -0.151 0.000 0.987 121 K CA -0.342 55.888 56.287 -0.094 0.000 0.865 121 K CB 2.318 34.983 32.500 0.275 0.000 1.090 121 K HN 0.366 nan 8.250 nan 0.000 0.450 122 V N 4.318 123.998 119.914 -0.389 0.000 2.604 122 V HA 0.528 4.648 4.120 0.000 0.000 0.305 122 V C -1.097 174.681 176.094 -0.527 0.000 1.043 122 V CA -0.788 61.346 62.300 -0.277 0.000 0.888 122 V CB 0.932 32.682 31.823 -0.120 0.000 0.995 122 V HN 0.628 nan 8.190 nan 0.000 0.429 123 Y N 1.455 121.802 120.300 0.079 0.000 2.698 123 Y HA 0.737 5.287 4.550 0.000 0.000 0.332 123 Y C 0.704 176.642 175.900 0.062 0.000 1.119 123 Y CA -0.517 57.626 58.100 0.071 0.000 1.109 123 Y CB 2.023 40.529 38.460 0.076 0.000 1.308 123 Y HN 0.504 nan 8.280 nan 0.000 0.499 124 A N -0.573 122.390 122.820 0.238 0.000 2.508 124 A HA 0.384 4.704 4.320 0.000 0.000 0.250 124 A C 1.611 179.262 177.584 0.112 0.000 1.208 124 A CA 0.556 52.676 52.037 0.138 0.000 0.960 124 A CB -0.726 18.332 19.000 0.098 0.000 1.099 124 A HN 0.946 nan 8.150 nan 0.000 0.542 125 G N 2.011 110.886 108.800 0.125 0.000 2.736 125 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 125 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 125 G C -0.007 174.924 174.900 0.052 0.000 1.327 125 G CA 1.289 46.429 45.100 0.068 0.000 0.818 125 G HN 0.464 nan 8.290 nan 0.000 0.611 126 P HA -0.023 nan 4.420 nan 0.000 0.217 126 P C -0.451 176.851 177.300 0.003 0.000 1.235 126 P CA 1.604 64.746 63.100 0.070 0.000 0.726 126 P CB -0.264 31.485 31.700 0.083 0.000 0.664 127 D N -3.445 116.944 120.400 -0.019 0.000 2.846 127 D HA -0.106 4.534 4.640 0.000 0.000 0.231 127 D C 0.091 176.164 176.300 -0.378 0.000 1.102 127 D CA 0.515 54.419 54.000 -0.161 0.000 0.744 127 D CB -2.522 38.196 40.800 -0.138 0.000 1.092 127 D HN 0.584 nan 8.370 nan 0.000 0.437 128 H N -0.558 118.276 119.070 -0.394 0.000 3.082 128 H HA 0.250 4.806 4.556 0.000 0.000 0.275 128 H C -2.201 172.805 175.328 -0.538 0.000 1.032 128 H CA -1.642 53.992 56.048 -0.691 0.000 1.477 128 H CB 0.274 29.909 29.762 -0.211 0.000 1.520 128 H HN 0.073 nan 8.280 nan 0.000 0.521 129 P HA 0.055 nan 4.420 nan 0.000 0.237 129 P C -0.952 176.060 177.300 -0.479 0.000 1.701 129 P CA 0.265 63.030 63.100 -0.559 0.000 0.955 129 P CB -0.961 30.503 31.700 -0.393 0.000 1.937 130 H N 0.999 119.923 119.070 -0.244 0.000 2.860 130 H HA 0.289 4.845 4.556 0.000 0.000 0.312 130 H C 0.043 175.276 175.328 -0.158 0.000 0.995 130 H CA -0.695 55.299 56.048 -0.091 0.000 1.311 130 H CB 1.284 31.171 29.762 0.209 0.000 1.478 130 H HN -0.079 nan 8.280 nan 0.000 0.508 131 Q N 2.399 122.149 119.800 -0.083 0.000 2.819 131 Q HA 0.359 4.699 4.340 0.000 0.000 0.392 131 Q C 0.104 175.978 176.000 -0.211 0.000 1.088 131 Q CA -0.285 55.446 55.803 -0.121 0.000 1.062 131 Q CB 0.922 29.595 28.738 -0.108 0.000 1.369 131 Q HN 0.698 nan 8.270 nan 0.000 0.434 132 A N 0.286 122.893 122.820 -0.355 0.000 2.676 132 A HA 0.407 4.727 4.320 0.000 0.000 0.297 132 A C 0.289 177.553 177.584 -0.533 0.000 1.132 132 A CA 0.013 51.678 52.037 -0.621 0.000 0.972 132 A CB 0.208 18.431 19.000 -1.295 0.000 1.197 132 A HN 0.436 nan 8.150 nan 0.000 0.524 133 Q N -0.622 119.037 119.800 -0.235 0.000 0.433 133 Q HA -0.218 4.122 4.340 0.000 0.000 0.262 133 Q C -0.945 175.062 176.000 0.012 0.000 1.088 133 Q CA 1.219 56.968 55.803 -0.091 0.000 0.343 133 Q CB -0.434 28.254 28.738 -0.083 0.000 5.461 133 Q HN 1.215 nan 8.270 nan 0.000 0.303 134 R N -2.514 118.033 120.500 0.078 0.000 2.284 134 R HA 0.230 4.570 4.340 0.000 0.000 0.156 134 R C -2.900 173.448 176.300 0.080 0.000 1.145 134 R CA -0.585 55.586 56.100 0.119 0.000 0.733 134 R CB -0.572 29.788 30.300 0.099 0.000 1.309 134 R HN 0.249 nan 8.270 nan 0.000 0.466 135 P HA -0.159 nan 4.420 nan 0.000 0.237 135 P C -0.287 177.039 177.300 0.044 0.000 1.149 135 P CA 0.579 63.713 63.100 0.056 0.000 1.254 135 P CB 0.167 31.903 31.700 0.059 0.000 1.382 136 E N 3.700 123.919 120.200 0.032 0.000 2.729 136 E HA -0.097 4.253 4.350 0.000 0.000 0.246 136 E C -0.295 176.317 176.600 0.019 0.000 0.984 136 E CA 0.242 56.654 56.400 0.020 0.000 0.951 136 E CB 0.241 29.951 29.700 0.018 0.000 0.914 136 E HN 0.246 nan 8.360 nan 0.000 0.509 137 K N 4.412 124.823 120.400 0.019 0.000 2.098 137 K HA 0.367 4.687 4.320 0.000 0.000 0.258 137 K C -0.246 176.362 176.600 0.012 0.000 0.973 137 K CA -0.762 55.533 56.287 0.012 0.000 0.898 137 K CB 1.008 33.515 32.500 0.011 0.000 1.057 137 K HN 0.582 nan 8.250 nan 0.000 0.447 138 L N 2.703 123.931 121.223 0.008 0.000 2.637 138 L HA 0.316 4.656 4.340 0.000 0.000 0.241 138 L C -0.129 176.745 176.870 0.006 0.000 1.398 138 L CA -0.211 54.635 54.840 0.009 0.000 0.895 138 L CB 0.976 43.040 42.059 0.008 0.000 1.183 138 L HN 0.899 nan 8.230 nan 0.000 0.497 139 E N 0.000 120.205 120.200 0.008 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440