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 3m8c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFTVSFEYQG RKTVVAPINH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAG 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 1.490 120.172 118.700 -0.030 0.000 2.453 2 N HA 0.241 4.981 4.740 0.000 0.000 0.253 2 N C -0.005 175.460 175.510 -0.074 0.000 1.252 2 N CA 0.425 53.434 53.050 -0.069 0.000 0.917 2 N CB 1.066 39.479 38.487 -0.124 0.000 1.117 2 N HN 0.623 nan 8.380 nan 0.000 0.442 3 T N -1.777 112.737 114.554 -0.066 0.000 2.909 3 T HA 0.245 4.595 4.350 0.000 0.000 0.289 3 T C -1.679 172.971 174.700 -0.083 0.000 1.005 3 T CA -1.542 60.527 62.100 -0.053 0.000 1.084 3 T CB 1.792 70.644 68.868 -0.028 0.000 0.975 3 T HN 0.283 nan 8.240 nan 0.000 0.509 4 P HA -0.008 nan 4.420 nan 0.000 0.221 4 P C 0.906 178.151 177.300 -0.093 0.000 1.150 4 P CA 0.886 63.931 63.100 -0.091 0.000 0.800 4 P CB 0.210 31.879 31.700 -0.051 0.000 0.787 5 E N -0.925 119.241 120.200 -0.057 0.000 2.072 5 E HA -0.197 4.153 4.350 0.000 0.000 0.191 5 E C 2.147 178.711 176.600 -0.061 0.000 0.985 5 E CA 1.079 57.450 56.400 -0.048 0.000 0.801 5 E CB -1.113 28.574 29.700 -0.021 0.000 0.750 5 E HN 0.431 nan 8.360 nan 0.000 0.452 6 H N 0.105 119.094 119.070 -0.135 0.000 2.326 6 H HA 0.024 4.580 4.556 0.000 0.000 0.301 6 H C 1.805 177.001 175.328 -0.220 0.000 1.081 6 H CA 1.769 57.727 56.048 -0.149 0.000 1.334 6 H CB -0.039 29.630 29.762 -0.155 0.000 1.385 6 H HN 0.064 nan 8.280 nan 0.000 0.504 7 M N -0.508 118.784 119.600 -0.513 0.000 2.159 7 M HA -0.152 4.328 4.480 0.000 0.000 0.263 7 M C 2.053 178.179 176.300 -0.289 0.000 1.063 7 M CA 1.937 56.801 55.300 -0.725 0.000 1.110 7 M CB -0.098 31.993 32.600 -0.848 0.000 1.374 7 M HN 0.314 nan 8.290 nan 0.000 0.411 8 T N 0.682 115.109 114.554 -0.212 0.000 2.857 8 T HA -0.010 4.340 4.350 0.000 0.000 0.266 8 T C 1.920 176.532 174.700 -0.146 0.000 1.048 8 T CA 1.389 63.404 62.100 -0.141 0.000 1.139 8 T CB -0.210 68.599 68.868 -0.099 0.000 0.874 8 T HN 0.484 nan 8.240 nan 0.000 0.455 9 A N 0.948 123.672 122.820 -0.160 0.000 1.930 9 A HA -0.023 4.297 4.320 0.000 0.000 0.217 9 A C 2.540 180.043 177.584 -0.135 0.000 1.175 9 A CA 1.146 53.105 52.037 -0.129 0.000 0.627 9 A CB -0.941 17.997 19.000 -0.103 0.000 0.815 9 A HN 0.348 nan 8.150 nan 0.000 0.443 10 V N -0.367 119.435 119.914 -0.187 0.000 2.343 10 V HA -0.219 3.902 4.120 0.000 0.000 0.247 10 V C 2.571 178.662 176.094 -0.005 0.000 1.051 10 V CA 1.899 64.149 62.300 -0.082 0.000 1.036 10 V CB -0.663 31.160 31.823 -0.001 0.000 0.654 10 V HN 0.373 nan 8.190 nan 0.000 0.451 11 V N -0.331 119.545 119.914 -0.064 0.000 2.332 11 V HA -0.349 3.771 4.120 0.000 0.000 0.248 11 V C 2.446 178.379 176.094 -0.268 0.000 1.055 11 V CA 2.171 64.273 62.300 -0.330 0.000 1.038 11 V CB -0.714 30.722 31.823 -0.645 0.000 0.651 11 V HN 0.606 nan 8.190 nan 0.000 0.450 12 Q N -0.569 119.124 119.800 -0.178 0.000 2.079 12 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 12 Q C 2.484 178.439 176.000 -0.075 0.000 0.974 12 Q CA 1.420 57.148 55.803 -0.125 0.000 0.840 12 Q CB -0.208 28.474 28.738 -0.094 0.000 0.898 12 Q HN 0.584 nan 8.270 nan 0.000 0.430 13 R N -0.521 119.951 120.500 -0.047 0.000 2.096 13 R HA -0.169 4.171 4.340 0.000 0.000 0.235 13 R C 2.100 178.404 176.300 0.007 0.000 1.127 13 R CA 1.333 57.420 56.100 -0.021 0.000 0.968 13 R CB -0.334 29.956 30.300 -0.016 0.000 0.861 13 R HN 0.292 nan 8.270 nan 0.000 0.440 14 Y N 1.282 121.518 120.300 -0.108 0.000 2.145 14 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 14 Y C 2.093 177.941 175.900 -0.086 0.000 1.145 14 Y CA 1.324 59.376 58.100 -0.080 0.000 1.148 14 Y CB -0.362 38.095 38.460 -0.005 0.000 0.981 14 Y HN -0.249 nan 8.280 nan 0.000 0.507 15 V N 0.496 120.341 119.914 -0.115 0.000 2.343 15 V HA -0.320 3.800 4.120 0.000 0.000 0.247 15 V C 2.680 178.698 176.094 -0.127 0.000 1.051 15 V CA 1.780 63.975 62.300 -0.175 0.000 1.036 15 V CB -1.616 30.132 31.823 -0.124 0.000 0.654 15 V HN 0.569 nan 8.190 nan 0.000 0.451 16 A N 0.053 122.820 122.820 -0.088 0.000 1.877 16 A HA -0.119 4.201 4.320 0.000 0.000 0.216 16 A C 2.417 179.956 177.584 -0.075 0.000 1.186 16 A CA 2.126 54.125 52.037 -0.064 0.000 0.620 16 A CB -0.806 18.167 19.000 -0.045 0.000 0.822 16 A HN 0.570 nan 8.150 nan 0.000 0.443 17 A N -0.528 122.236 122.820 -0.094 0.000 1.969 17 A HA 0.036 4.356 4.320 0.000 0.000 0.218 17 A C 2.160 179.667 177.584 -0.128 0.000 1.169 17 A CA 1.369 53.348 52.037 -0.096 0.000 0.635 17 A CB -0.545 18.402 19.000 -0.088 0.000 0.810 17 A HN 0.462 nan 8.150 nan 0.000 0.445 18 L N -0.190 120.912 121.223 -0.202 0.000 2.017 18 L HA -0.215 4.125 4.340 0.000 0.000 0.208 18 L C 2.382 179.206 176.870 -0.077 0.000 1.073 18 L CA 1.306 56.044 54.840 -0.170 0.000 0.745 18 L CB -0.632 41.287 42.059 -0.235 0.000 0.894 18 L HN 0.367 nan 8.230 nan 0.000 0.432 19 N N 0.240 118.902 118.700 -0.062 0.000 2.104 19 N HA -0.177 4.563 4.740 0.000 0.000 0.190 19 N C 1.668 177.165 175.510 -0.022 0.000 1.024 19 N CA 1.690 54.724 53.050 -0.026 0.000 0.853 19 N CB -0.216 38.261 38.487 -0.018 0.000 1.008 19 N HN 0.343 nan 8.380 nan 0.000 0.424 20 A N -0.031 122.769 122.820 -0.033 0.000 2.208 20 A HA 0.334 4.654 4.320 0.000 0.000 0.209 20 A C 1.445 179.015 177.584 -0.024 0.000 1.161 20 A CA 0.836 52.858 52.037 -0.024 0.000 0.782 20 A CB -0.411 18.574 19.000 -0.026 0.000 0.816 20 A HN 0.332 nan 8.150 nan 0.000 0.477 21 G N 0.124 108.906 108.800 -0.031 0.000 2.225 21 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 21 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 21 G C -0.027 174.856 174.900 -0.028 0.000 1.024 21 G CA 0.480 45.563 45.100 -0.028 0.000 0.784 21 G HN 0.600 nan 8.290 nan 0.000 0.507 22 D N 0.147 120.525 120.400 -0.037 0.000 2.517 22 D HA 0.344 4.984 4.640 0.000 0.000 0.220 22 D C 1.651 177.931 176.300 -0.033 0.000 1.158 22 D CA -0.627 53.354 54.000 -0.030 0.000 0.992 22 D CB 0.208 40.990 40.800 -0.031 0.000 1.058 22 D HN 0.129 nan 8.370 nan 0.000 0.516 23 L N 3.379 124.591 121.223 -0.018 0.000 1.990 23 L HA -0.170 4.170 4.340 0.000 0.000 0.213 23 L C 1.369 178.239 176.870 -0.000 0.000 1.072 23 L CA 1.951 56.788 54.840 -0.006 0.000 0.755 23 L CB -0.319 41.750 42.059 0.016 0.000 0.889 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 D N -0.440 119.964 120.400 0.006 0.000 2.144 24 D HA -0.133 4.508 4.640 0.000 0.000 0.199 24 D C 2.105 178.413 176.300 0.014 0.000 0.984 24 D CA 1.410 55.419 54.000 0.016 0.000 0.834 24 D CB -0.505 40.303 40.800 0.012 0.000 0.955 24 D HN 0.557 nan 8.370 nan 0.000 0.465 25 G N 0.481 109.280 108.800 -0.001 0.000 2.422 25 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 25 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 25 G C 1.801 176.700 174.900 -0.002 0.000 1.140 25 G CA 0.192 45.290 45.100 -0.004 0.000 0.775 25 G HN 0.257 nan 8.290 nan 0.000 0.545 26 I N 0.348 120.901 120.570 -0.029 0.000 2.163 26 I HA -0.122 4.049 4.170 0.000 0.000 0.240 26 I C 2.723 178.896 176.117 0.094 0.000 1.081 26 I CA 0.486 61.764 61.300 -0.038 0.000 1.353 26 I CB -0.286 37.542 38.000 -0.285 0.000 1.054 26 I HN -0.010 nan 8.210 nan 0.000 0.407 27 V N 1.204 121.166 119.914 0.079 0.000 2.490 27 V HA -0.278 3.842 4.120 0.000 0.000 0.250 27 V C 2.601 178.804 176.094 0.183 0.000 1.061 27 V CA 1.849 64.247 62.300 0.165 0.000 1.064 27 V CB -1.031 30.848 31.823 0.093 0.000 0.670 27 V HN 0.507 nan 8.190 nan 0.000 0.461 28 A N -0.258 122.620 122.820 0.097 0.000 2.121 28 A HA -0.028 4.292 4.320 0.000 0.000 0.218 28 A C 2.075 179.682 177.584 0.038 0.000 1.154 28 A CA 1.149 53.223 52.037 0.063 0.000 0.679 28 A CB -0.424 18.597 19.000 0.035 0.000 0.795 28 A HN 0.567 nan 8.150 nan 0.000 0.458 29 L N -1.947 119.279 121.223 0.004 0.000 2.395 29 L HA 0.098 4.438 4.340 0.000 0.000 0.218 29 L C 0.223 176.902 176.870 -0.319 0.000 1.130 29 L CA -0.010 54.725 54.840 -0.174 0.000 0.826 29 L CB -0.322 41.547 42.059 -0.318 0.000 0.941 29 L HN 0.253 nan 8.230 nan 0.000 0.451 30 F N 0.256 120.126 119.950 -0.133 0.000 2.377 30 F HA 0.515 5.042 4.527 0.000 0.000 0.328 30 F C 0.930 176.675 175.800 -0.091 0.000 1.094 30 F CA -1.003 56.902 58.000 -0.158 0.000 1.093 30 F CB 0.662 39.597 39.000 -0.108 0.000 1.214 30 F HN -0.199 nan 8.300 nan 0.000 0.518 31 A N 1.505 124.372 122.820 0.078 0.000 2.406 31 A HA 0.120 4.440 4.320 0.000 0.000 0.243 31 A C 1.075 178.702 177.584 0.072 0.000 1.082 31 A CA -0.447 51.623 52.037 0.054 0.000 0.786 31 A CB 0.090 19.104 19.000 0.025 0.000 1.029 31 A HN 0.826 nan 8.150 nan 0.000 0.495 32 D N 0.396 120.823 120.400 0.045 0.000 2.221 32 D HA -0.137 4.503 4.640 0.000 0.000 0.204 32 D C 0.574 176.888 176.300 0.024 0.000 0.982 32 D CA 1.761 55.782 54.000 0.034 0.000 0.857 32 D CB 0.002 40.816 40.800 0.023 0.000 0.934 32 D HN 0.754 nan 8.370 nan 0.000 0.475 33 D N -0.089 120.325 120.400 0.023 0.000 2.427 33 D HA 0.202 4.843 4.640 0.000 0.000 0.224 33 D C 0.447 176.755 176.300 0.015 0.000 1.157 33 D CA -0.334 53.674 54.000 0.013 0.000 0.828 33 D CB -0.276 40.530 40.800 0.011 0.000 0.974 33 D HN -0.061 nan 8.370 nan 0.000 0.498 34 A N 0.803 123.644 122.820 0.034 0.000 2.429 34 A HA 0.487 4.808 4.320 0.000 0.000 0.242 34 A C 0.720 178.300 177.584 -0.007 0.000 1.088 34 A CA 0.158 52.226 52.037 0.051 0.000 0.784 34 A CB 0.119 19.236 19.000 0.194 0.000 1.038 34 A HN 0.385 nan 8.150 nan 0.000 0.501 35 T N -1.948 112.603 114.554 -0.005 0.000 2.887 35 T HA 0.635 4.985 4.350 0.000 0.000 0.288 35 T C -0.832 173.826 174.700 -0.069 0.000 1.021 35 T CA -0.708 61.358 62.100 -0.055 0.000 1.000 35 T CB 1.373 70.220 68.868 -0.035 0.000 1.034 35 T HN 0.712 nan 8.240 nan 0.000 0.467 36 V N 2.076 121.884 119.914 -0.177 0.000 2.531 36 V HA 0.543 4.663 4.120 0.000 0.000 0.301 36 V C -0.350 175.587 176.094 -0.261 0.000 1.034 36 V CA -0.694 61.464 62.300 -0.238 0.000 0.865 36 V CB 1.548 33.052 31.823 -0.531 0.000 0.995 36 V HN 1.053 nan 8.190 nan 0.000 0.424 37 E N 3.515 123.629 120.200 -0.142 0.000 2.186 37 E HA 0.506 4.856 4.350 0.000 0.000 0.255 37 E C -1.676 174.885 176.600 -0.066 0.000 0.881 37 E CA -0.387 55.946 56.400 -0.111 0.000 0.752 37 E CB 1.270 30.941 29.700 -0.049 0.000 1.176 37 E HN 0.798 nan 8.360 nan 0.000 0.421 38 D N 5.658 126.006 120.400 -0.088 0.000 2.470 38 D HA 0.264 4.904 4.640 0.000 0.000 0.233 38 D C -2.625 173.738 176.300 0.106 0.000 1.372 38 D CA -1.526 52.522 54.000 0.080 0.000 0.994 38 D CB 1.428 42.323 40.800 0.158 0.000 1.377 38 D HN 0.142 nan 8.370 nan 0.000 0.586 39 P HA 0.207 nan 4.420 nan 0.000 0.276 39 P C -0.147 177.059 177.300 -0.157 0.000 1.261 39 P CA -0.607 62.374 63.100 -0.199 0.000 0.800 39 P CB 0.855 32.255 31.700 -0.499 0.000 1.066 40 V N 0.753 120.552 119.914 -0.192 0.000 2.694 40 V HA 0.225 4.345 4.120 0.000 0.000 0.306 40 V C 1.766 177.782 176.094 -0.129 0.000 1.054 40 V CA 2.274 64.499 62.300 -0.125 0.000 1.161 40 V CB -0.395 31.357 31.823 -0.120 0.000 0.916 40 V HN 1.108 nan 8.190 nan 0.000 0.490 41 G N 3.622 112.369 108.800 -0.089 0.000 2.213 41 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 41 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 41 G C 0.374 175.235 174.900 -0.066 0.000 0.991 41 G CA 0.334 45.388 45.100 -0.077 0.000 0.629 41 G HN 1.282 nan 8.290 nan 0.000 0.517 42 S N -0.169 115.490 115.700 -0.069 0.000 2.681 42 S HA 0.662 5.133 4.470 0.000 0.000 0.270 42 S C 0.015 174.584 174.600 -0.052 0.000 1.209 42 S CA 0.205 58.373 58.200 -0.053 0.000 0.988 42 S CB 2.131 65.304 63.200 -0.044 0.000 1.006 42 S HN 0.566 nan 8.310 nan 0.000 0.558 43 E N 1.409 121.582 120.200 -0.045 0.000 2.290 43 E HA 0.394 4.744 4.350 0.000 0.000 0.277 43 E C -2.564 173.996 176.600 -0.067 0.000 1.035 43 E CA -1.944 54.428 56.400 -0.047 0.000 0.873 43 E CB 0.279 29.957 29.700 -0.036 0.000 1.029 43 E HN 0.388 nan 8.360 nan 0.000 0.419 44 P HA 0.073 nan 4.420 nan 0.000 0.268 44 P C -0.970 176.263 177.300 -0.112 0.000 1.205 44 P CA -0.113 62.927 63.100 -0.099 0.000 0.771 44 P CB 0.527 32.184 31.700 -0.072 0.000 0.858 45 R N 1.377 121.773 120.500 -0.173 0.000 2.490 45 R HA 0.567 4.907 4.340 0.000 0.000 0.278 45 R C 0.219 176.439 176.300 -0.134 0.000 1.069 45 R CA -0.371 55.635 56.100 -0.156 0.000 1.080 45 R CB 0.010 30.178 30.300 -0.219 0.000 1.030 45 R HN 0.390 nan 8.270 nan 0.000 0.491 46 S N 0.135 115.780 115.700 -0.091 0.000 2.571 46 S HA 0.657 5.127 4.470 0.000 0.000 0.284 46 S C -0.436 174.132 174.600 -0.053 0.000 1.128 46 S CA 0.354 58.513 58.200 -0.069 0.000 0.970 46 S CB 1.112 64.283 63.200 -0.048 0.000 1.039 46 S HN 1.057 nan 8.310 nan 0.000 0.485 47 G N 3.248 112.019 108.800 -0.049 0.000 2.712 47 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 47 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 47 G C 0.483 175.362 174.900 -0.036 0.000 1.321 47 G CA -0.126 44.956 45.100 -0.030 0.000 0.813 47 G HN 1.002 nan 8.290 nan 0.000 0.599 48 T N 0.995 115.541 114.554 -0.014 0.000 2.699 48 T HA -0.029 4.321 4.350 0.000 0.000 0.268 48 T C 2.880 177.581 174.700 0.001 0.000 1.036 48 T CA 3.104 65.203 62.100 -0.003 0.000 1.147 48 T CB -0.415 68.463 68.868 0.016 0.000 0.862 48 T HN 1.641 nan 8.240 nan 0.000 0.446 49 A N 1.254 124.075 122.820 0.002 0.000 1.897 49 A HA 0.288 4.609 4.320 0.000 0.000 0.215 49 A C 2.653 180.241 177.584 0.008 0.000 1.181 49 A CA 1.622 53.663 52.037 0.008 0.000 0.620 49 A CB -1.053 17.950 19.000 0.005 0.000 0.821 49 A HN 0.502 nan 8.150 nan 0.000 0.443 50 A N -0.212 122.604 122.820 -0.006 0.000 1.933 50 A HA -0.043 4.277 4.320 0.000 0.000 0.218 50 A C 2.102 179.688 177.584 0.003 0.000 1.175 50 A CA 1.483 53.515 52.037 -0.008 0.000 0.628 50 A CB -0.541 18.439 19.000 -0.034 0.000 0.814 50 A HN 0.483 nan 8.150 nan 0.000 0.444 51 I N -1.367 119.187 120.570 -0.026 0.000 2.286 51 I HA -0.183 3.987 4.170 0.000 0.000 0.245 51 I C 2.696 178.899 176.117 0.142 0.000 1.104 51 I CA 1.225 62.511 61.300 -0.024 0.000 1.397 51 I CB -0.226 37.650 38.000 -0.206 0.000 1.072 51 I HN 0.323 nan 8.210 nan 0.000 0.417 52 R N 0.828 121.389 120.500 0.101 0.000 2.096 52 R HA -0.229 4.111 4.340 0.000 0.000 0.235 52 R C 2.222 178.589 176.300 0.112 0.000 1.127 52 R CA 1.748 57.926 56.100 0.131 0.000 0.968 52 R CB -0.112 30.231 30.300 0.072 0.000 0.861 52 R HN 0.357 nan 8.270 nan 0.000 0.440 53 E N -0.453 119.789 120.200 0.070 0.000 2.051 53 E HA -0.231 4.119 4.350 0.000 0.000 0.192 53 E C 1.702 178.315 176.600 0.021 0.000 0.991 53 E CA 1.270 57.693 56.400 0.037 0.000 0.799 53 E CB -0.235 29.481 29.700 0.027 0.000 0.748 53 E HN 0.319 nan 8.360 nan 0.000 0.449 54 F N 0.413 120.294 119.950 -0.114 0.000 2.065 54 F HA -0.286 4.241 4.527 0.000 0.000 0.298 54 F C 1.738 177.377 175.800 -0.269 0.000 1.112 54 F CA 1.827 59.691 58.000 -0.226 0.000 1.212 54 F CB -0.584 38.201 39.000 -0.359 0.000 0.975 54 F HN 0.102 nan 8.300 nan 0.000 0.476 55 Y N 0.209 120.457 120.300 -0.085 0.000 2.242 55 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 55 Y C 2.615 178.411 175.900 -0.174 0.000 1.137 55 Y CA 1.138 59.133 58.100 -0.175 0.000 1.181 55 Y CB -1.332 37.138 38.460 0.017 0.000 0.989 55 Y HN 0.180 nan 8.280 nan 0.000 0.527 56 A N 0.415 123.243 122.820 0.014 0.000 1.933 56 A HA -0.214 4.106 4.320 0.000 0.000 0.218 56 A C 2.061 179.585 177.584 -0.101 0.000 1.175 56 A CA 1.960 53.981 52.037 -0.026 0.000 0.628 56 A CB -0.628 18.365 19.000 -0.011 0.000 0.814 56 A HN 0.418 nan 8.150 nan 0.000 0.444 57 N N 0.179 118.783 118.700 -0.159 0.000 2.244 57 N HA -0.070 4.670 4.740 0.000 0.000 0.183 57 N C 1.909 177.255 175.510 -0.273 0.000 1.016 57 N CA 1.465 54.395 53.050 -0.200 0.000 0.866 57 N CB -0.384 37.988 38.487 -0.192 0.000 0.980 57 N HN 0.437 nan 8.380 nan 0.000 0.430 58 S N 0.842 116.322 115.700 -0.366 0.000 2.383 58 S HA 0.063 4.533 4.470 0.000 0.000 0.227 58 S C 1.815 176.267 174.600 -0.246 0.000 1.026 58 S CA 0.555 58.535 58.200 -0.366 0.000 0.981 58 S CB -0.065 62.891 63.200 -0.406 0.000 0.818 58 S HN 0.266 nan 8.310 nan 0.000 0.472 59 L N 1.097 122.223 121.223 -0.160 0.000 2.599 59 L HA 0.116 4.456 4.340 0.000 0.000 0.230 59 L C 1.802 178.604 176.870 -0.114 0.000 1.141 59 L CA 0.204 54.981 54.840 -0.105 0.000 0.877 59 L CB -0.184 41.846 42.059 -0.048 0.000 1.009 59 L HN 0.055 nan 8.230 nan 0.000 0.447 60 K N 0.618 120.926 120.400 -0.154 0.000 2.211 60 K HA 0.014 4.335 4.320 0.000 0.000 0.204 60 K C 0.601 177.099 176.600 -0.169 0.000 1.047 60 K CA 0.953 57.146 56.287 -0.156 0.000 0.935 60 K CB -0.181 32.202 32.500 -0.195 0.000 0.728 60 K HN 0.304 nan 8.250 nan 0.000 0.452 61 L N 1.598 122.707 121.223 -0.191 0.000 2.346 61 L HA 0.323 4.663 4.340 0.000 0.000 0.276 61 L C -2.424 174.410 176.870 -0.059 0.000 1.006 61 L CA -2.424 52.336 54.840 -0.132 0.000 0.817 61 L CB 1.708 43.660 42.059 -0.179 0.000 1.272 61 L HN -0.246 nan 8.230 nan 0.000 0.421 62 P HA 0.201 nan 4.420 nan 0.000 0.268 62 P C -1.036 176.305 177.300 0.068 0.000 1.204 62 P CA 0.123 63.238 63.100 0.026 0.000 0.768 62 P CB 0.538 32.261 31.700 0.039 0.000 0.842 63 L N 2.196 123.454 121.223 0.057 0.000 2.341 63 L HA 0.667 5.007 4.340 0.000 0.000 0.278 63 L C 0.205 177.128 176.870 0.087 0.000 1.005 63 L CA -0.998 53.904 54.840 0.104 0.000 0.818 63 L CB 1.908 44.015 42.059 0.079 0.000 1.259 63 L HN 0.299 nan 8.230 nan 0.000 0.418 64 A N 4.051 126.935 122.820 0.107 0.000 2.253 64 A HA 0.697 5.017 4.320 0.000 0.000 0.316 64 A C -0.558 177.088 177.584 0.103 0.000 1.327 64 A CA -0.412 51.672 52.037 0.078 0.000 0.917 64 A CB 0.733 19.768 19.000 0.060 0.000 1.162 64 A HN 0.414 nan 8.150 nan 0.000 0.535 65 V N 3.485 123.457 119.914 0.096 0.000 2.495 65 V HA 0.589 4.709 4.120 0.000 0.000 0.298 65 V C -0.239 175.932 176.094 0.130 0.000 1.031 65 V CA -0.448 61.943 62.300 0.152 0.000 0.871 65 V CB 1.511 33.404 31.823 0.116 0.000 0.988 65 V HN 1.039 nan 8.190 nan 0.000 0.432 66 E N 4.730 125.042 120.200 0.187 0.000 2.308 66 E HA 0.592 4.942 4.350 0.000 0.000 0.275 66 E C -1.379 175.353 176.600 0.221 0.000 0.890 66 E CA -0.964 55.524 56.400 0.146 0.000 0.754 66 E CB 2.073 31.829 29.700 0.093 0.000 1.207 66 E HN 0.484 nan 8.360 nan 0.000 0.426 67 L N 2.966 124.288 121.223 0.165 0.000 2.513 67 L HA 0.082 4.422 4.340 0.000 0.000 0.272 67 L C 1.199 178.163 176.870 0.157 0.000 1.187 67 L CA 0.434 55.391 54.840 0.194 0.000 0.895 67 L CB 0.549 42.663 42.059 0.092 0.000 1.147 67 L HN 0.913 nan 8.230 nan 0.000 0.483 68 T N -0.781 113.879 114.554 0.177 0.000 3.040 68 T HA 0.217 4.568 4.350 0.000 0.000 0.250 68 T C 0.542 175.295 174.700 0.088 0.000 1.058 68 T CA -0.057 62.108 62.100 0.109 0.000 0.988 68 T CB 0.437 69.359 68.868 0.089 0.000 0.993 68 T HN 0.622 nan 8.240 nan 0.000 0.519 69 Q N 0.643 120.506 119.800 0.106 0.000 2.648 69 Q HA 0.309 4.649 4.340 0.000 0.000 0.300 69 Q C -1.203 174.846 176.000 0.080 0.000 0.954 69 Q CA -1.155 54.697 55.803 0.081 0.000 0.757 69 Q CB 1.995 30.782 28.738 0.081 0.000 1.482 69 Q HN 0.571 nan 8.270 nan 0.000 0.437 70 E N 0.177 120.412 120.200 0.058 0.000 2.436 70 E HA 0.132 4.482 4.350 0.000 0.000 0.262 70 E C -0.532 176.108 176.600 0.065 0.000 1.063 70 E CA -0.206 56.221 56.400 0.045 0.000 0.944 70 E CB 0.463 30.183 29.700 0.032 0.000 0.950 70 E HN 0.170 nan 8.360 nan 0.000 0.444 71 V N 2.268 122.207 119.914 0.042 0.000 2.686 71 V HA 0.132 4.252 4.120 0.000 0.000 0.295 71 V C 0.267 176.394 176.094 0.055 0.000 1.055 71 V CA -0.233 62.100 62.300 0.055 0.000 1.050 71 V CB 0.767 32.581 31.823 -0.015 0.000 0.984 71 V HN 0.576 nan 8.190 nan 0.000 0.482 72 R N 2.864 123.415 120.500 0.085 0.000 2.338 72 R HA 0.777 5.117 4.340 0.000 0.000 0.317 72 R C -0.418 175.921 176.300 0.064 0.000 0.968 72 R CA -0.149 55.992 56.100 0.069 0.000 0.849 72 R CB 1.614 31.964 30.300 0.083 0.000 1.128 72 R HN 0.918 nan 8.270 nan 0.000 0.448 73 A N 1.710 124.550 122.820 0.034 0.000 2.408 73 A HA 0.762 5.082 4.320 0.000 0.000 0.295 73 A C -1.458 176.131 177.584 0.008 0.000 1.040 73 A CA -0.782 51.263 52.037 0.013 0.000 0.707 73 A CB 1.739 20.713 19.000 -0.043 0.000 1.235 73 A HN 0.496 nan 8.150 nan 0.000 0.418 74 V N 1.546 121.472 119.914 0.020 0.000 3.108 74 V HA 0.610 4.730 4.120 0.000 0.000 0.287 74 V C 0.181 176.295 176.094 0.034 0.000 1.436 74 V CA 0.548 62.861 62.300 0.021 0.000 1.001 74 V CB 1.622 33.466 31.823 0.035 0.000 1.141 74 V HN 2.861 nan 8.190 nan 0.000 0.443 75 A N 5.235 128.069 122.820 0.023 0.000 2.203 75 A HA -0.143 4.177 4.320 0.000 0.000 0.279 75 A C 1.021 178.642 177.584 0.061 0.000 1.396 75 A CA 1.452 53.511 52.037 0.038 0.000 0.747 75 A CB -1.882 17.147 19.000 0.049 0.000 1.151 75 A HN 2.072 nan 8.150 nan 0.000 0.345 76 N N -1.603 117.122 118.700 0.042 0.000 2.900 76 N HA -0.177 4.564 4.740 0.000 0.000 0.240 76 N C -0.039 175.599 175.510 0.213 0.000 0.953 76 N CA 2.162 55.273 53.050 0.103 0.000 0.950 76 N CB -0.865 37.695 38.487 0.122 0.000 1.102 76 N HN 1.027 nan 8.380 nan 0.000 0.593 77 E N -0.590 119.708 120.200 0.162 0.000 2.343 77 E HA 0.821 5.171 4.350 0.000 0.000 0.270 77 E C -0.719 175.972 176.600 0.153 0.000 0.895 77 E CA -0.663 55.851 56.400 0.189 0.000 0.767 77 E CB 2.260 32.075 29.700 0.192 0.000 1.248 77 E HN 0.234 nan 8.360 nan 0.000 0.440 78 A N 0.899 123.819 122.820 0.167 0.000 2.498 78 A HA 0.890 5.211 4.320 0.000 0.000 0.298 78 A C -1.538 176.107 177.584 0.102 0.000 1.075 78 A CA -0.442 51.690 52.037 0.158 0.000 0.714 78 A CB 1.809 20.957 19.000 0.248 0.000 1.299 78 A HN 0.571 nan 8.150 nan 0.000 0.407 79 A N 0.477 123.391 122.820 0.157 0.000 2.454 79 A HA 0.972 5.292 4.320 0.000 0.000 0.302 79 A C -1.044 176.682 177.584 0.238 0.000 1.079 79 A CA -0.501 51.617 52.037 0.134 0.000 0.731 79 A CB 0.923 20.012 19.000 0.147 0.000 1.299 79 A HN 2.003 nan 8.150 nan 0.000 0.413 80 F N -0.965 118.987 119.950 0.003 0.000 2.650 80 F HA 0.794 5.321 4.527 0.000 0.000 0.310 80 F C -0.308 175.620 175.800 0.214 0.000 1.112 80 F CA -0.963 57.065 58.000 0.048 0.000 0.986 80 F CB 1.135 40.099 39.000 -0.061 0.000 1.285 80 F HN 0.828 nan 8.300 nan 0.000 0.440 81 A N 3.513 126.539 122.820 0.343 0.000 2.305 81 A HA 0.921 5.241 4.320 0.000 0.000 0.322 81 A C -1.205 176.643 177.584 0.441 0.000 1.187 81 A CA -0.473 51.730 52.037 0.275 0.000 0.825 81 A CB 0.432 19.520 19.000 0.146 0.000 1.164 81 A HN 1.337 nan 8.150 nan 0.000 0.498 82 F N -0.466 119.561 119.950 0.129 0.000 2.817 82 F HA 0.806 5.333 4.527 0.000 0.000 0.317 82 F C -0.381 175.479 175.800 0.099 0.000 1.168 82 F CA -0.437 57.653 58.000 0.151 0.000 0.911 82 F CB 1.044 40.204 39.000 0.266 0.000 1.337 82 F HN 0.624 nan 8.300 nan 0.000 0.464 83 T N -0.545 114.076 114.554 0.112 0.000 2.907 83 T HA 0.818 5.168 4.350 0.000 0.000 0.292 83 T C -1.481 173.309 174.700 0.151 0.000 1.043 83 T CA -0.843 61.234 62.100 -0.038 0.000 1.003 83 T CB 1.649 70.513 68.868 -0.007 0.000 1.084 83 T HN 0.837 nan 8.240 nan 0.000 0.483 84 V N 2.340 122.296 119.914 0.071 0.000 2.531 84 V HA 0.762 4.882 4.120 0.000 0.000 0.301 84 V C 0.007 176.155 176.094 0.091 0.000 1.034 84 V CA -0.792 61.616 62.300 0.180 0.000 0.865 84 V CB 1.413 33.387 31.823 0.252 0.000 0.995 84 V HN 1.260 nan 8.190 nan 0.000 0.424 85 S N 4.520 120.273 115.700 0.089 0.000 2.568 85 S HA 0.984 5.454 4.470 0.000 0.000 0.293 85 S C -0.962 173.695 174.600 0.094 0.000 1.089 85 S CA -0.646 57.520 58.200 -0.056 0.000 0.945 85 S CB 2.259 65.410 63.200 -0.081 0.000 1.077 85 S HN 0.952 nan 8.310 nan 0.000 0.485 86 F N -1.346 118.614 119.950 0.017 0.000 2.713 86 F HA 0.835 5.362 4.527 0.000 0.000 0.311 86 F C -0.937 174.888 175.800 0.042 0.000 1.141 86 F CA -0.970 57.044 58.000 0.022 0.000 0.939 86 F CB 1.460 40.463 39.000 0.005 0.000 1.325 86 F HN 0.703 nan 8.300 nan 0.000 0.453 87 E N 1.201 121.567 120.200 0.278 0.000 2.265 87 E HA 0.482 4.832 4.350 0.000 0.000 0.262 87 E C -2.458 174.327 176.600 0.308 0.000 0.889 87 E CA -0.679 55.831 56.400 0.184 0.000 0.789 87 E CB 1.876 31.635 29.700 0.098 0.000 1.221 87 E HN 0.675 nan 8.360 nan 0.000 0.414 88 Y N 3.342 123.721 120.300 0.131 0.000 2.470 88 Y HA 0.198 4.748 4.550 0.000 0.000 0.341 88 Y C -0.613 175.326 175.900 0.065 0.000 1.021 88 Y CA -0.745 57.413 58.100 0.097 0.000 1.025 88 Y CB 1.542 40.068 38.460 0.111 0.000 1.266 88 Y HN 0.561 nan 8.280 nan 0.000 0.448 89 Q N 3.976 123.474 119.800 -0.504 0.000 2.457 89 Q HA -0.240 4.100 4.340 0.000 0.000 0.283 89 Q C 0.977 176.884 176.000 -0.154 0.000 1.234 89 Q CA 1.774 57.329 55.803 -0.414 0.000 0.877 89 Q CB -1.575 26.864 28.738 -0.498 0.000 1.250 89 Q HN 1.502 nan 8.270 nan 0.000 0.481 90 G N -0.303 108.447 108.800 -0.084 0.000 2.259 90 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 90 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 90 G C 0.054 174.948 174.900 -0.010 0.000 1.001 90 G CA 0.143 45.219 45.100 -0.039 0.000 0.627 90 G HN 0.348 nan 8.290 nan 0.000 0.501 91 R N 0.999 121.506 120.500 0.012 0.000 2.393 91 R HA 0.558 4.898 4.340 0.000 0.000 0.315 91 R C -0.012 176.288 176.300 0.001 0.000 0.952 91 R CA -0.700 55.407 56.100 0.011 0.000 0.842 91 R CB 0.783 31.098 30.300 0.024 0.000 1.163 91 R HN 0.170 nan 8.270 nan 0.000 0.450 92 K N 2.313 122.689 120.400 -0.039 0.000 2.326 92 K HA 0.130 4.450 4.320 0.000 0.000 0.275 92 K C -1.024 175.459 176.600 -0.195 0.000 1.018 92 K CA 0.293 56.517 56.287 -0.104 0.000 0.962 92 K CB 0.983 33.434 32.500 -0.081 0.000 0.953 92 K HN 0.509 nan 8.250 nan 0.000 0.475 93 T N 2.422 116.718 114.554 -0.430 0.000 2.861 93 T HA 0.373 4.723 4.350 0.000 0.000 0.287 93 T C -1.282 173.088 174.700 -0.551 0.000 1.003 93 T CA -0.692 61.095 62.100 -0.522 0.000 0.977 93 T CB 1.639 70.020 68.868 -0.811 0.000 0.996 93 T HN 0.272 nan 8.240 nan 0.000 0.448 94 V N 3.446 123.200 119.914 -0.266 0.000 2.407 94 V HA 0.491 4.611 4.120 0.000 0.000 0.291 94 V C -0.310 175.755 176.094 -0.047 0.000 1.018 94 V CA -0.752 61.458 62.300 -0.150 0.000 0.842 94 V CB 1.629 33.408 31.823 -0.072 0.000 0.996 94 V HN 0.725 nan 8.190 nan 0.000 0.426 95 V N 3.512 123.372 119.914 -0.090 0.000 2.483 95 V HA 0.795 4.915 4.120 0.000 0.000 0.295 95 V C 0.451 176.453 176.094 -0.153 0.000 1.035 95 V CA -0.444 61.788 62.300 -0.113 0.000 0.896 95 V CB 1.836 33.519 31.823 -0.234 0.000 0.986 95 V HN 0.960 nan 8.190 nan 0.000 0.447 96 A N 6.506 129.258 122.820 -0.114 0.000 2.664 96 A HA 0.817 5.137 4.320 0.000 0.000 0.338 96 A C -2.731 174.720 177.584 -0.222 0.000 1.280 96 A CA -1.392 50.537 52.037 -0.181 0.000 0.809 96 A CB 0.368 19.356 19.000 -0.019 0.000 1.114 96 A HN 0.639 nan 8.150 nan 0.000 0.479 97 P HA 0.630 nan 4.420 nan 0.000 0.284 97 P C -0.582 176.587 177.300 -0.220 0.000 1.287 97 P CA -0.630 62.328 63.100 -0.237 0.000 0.824 97 P CB 1.011 32.575 31.700 -0.226 0.000 1.180 98 I N 1.285 121.842 120.570 -0.022 0.000 2.389 98 I HA 0.329 4.500 4.170 0.000 0.000 0.288 98 I C -0.137 175.964 176.117 -0.028 0.000 0.999 98 I CA -0.564 60.729 61.300 -0.011 0.000 1.129 98 I CB 1.300 39.305 38.000 0.008 0.000 1.288 98 I HN 0.187 nan 8.210 nan 0.000 0.444 99 N N 4.117 122.657 118.700 -0.268 0.000 2.472 99 N HA 0.379 5.120 4.740 0.000 0.000 0.289 99 N C -0.901 174.356 175.510 -0.421 0.000 1.156 99 N CA -0.426 52.368 53.050 -0.428 0.000 0.940 99 N CB 1.078 38.979 38.487 -0.978 0.000 1.200 99 N HN 0.486 nan 8.380 nan 0.000 0.511 100 H N 1.554 120.499 119.070 -0.208 0.000 2.609 100 H HA 0.382 4.939 4.556 0.000 0.000 0.344 100 H C -1.304 174.146 175.328 0.203 0.000 1.040 100 H CA -0.339 55.694 56.048 -0.025 0.000 1.216 100 H CB 0.559 30.340 29.762 0.032 0.000 1.529 100 H HN 0.253 nan 8.280 nan 0.000 0.519 101 F N 3.562 123.252 119.950 -0.433 0.000 2.469 101 F HA 0.450 4.977 4.527 0.000 0.000 0.332 101 F C 0.561 176.067 175.800 -0.489 0.000 1.103 101 F CA -0.844 56.919 58.000 -0.396 0.000 0.979 101 F CB 1.551 40.330 39.000 -0.369 0.000 1.137 101 F HN 0.471 nan 8.300 nan 0.000 0.463 102 R N 2.349 122.770 120.500 -0.132 0.000 2.664 102 R HA 0.679 5.019 4.340 0.000 0.000 0.286 102 R C -1.835 174.392 176.300 -0.120 0.000 0.967 102 R CA -0.426 55.687 56.100 0.021 0.000 0.933 102 R CB 1.139 31.518 30.300 0.131 0.000 1.146 102 R HN 0.406 nan 8.270 nan 0.000 0.468 103 F N 2.642 122.584 119.950 -0.013 0.000 2.495 103 F HA 0.300 4.827 4.527 0.000 0.000 0.327 103 F C 0.401 176.200 175.800 -0.002 0.000 1.103 103 F CA -0.814 57.170 58.000 -0.027 0.000 0.949 103 F CB 1.499 40.502 39.000 0.006 0.000 1.142 103 F HN 0.629 nan 8.300 nan 0.000 0.457 104 N N 0.505 119.293 118.700 0.145 0.000 2.366 104 N HA 0.234 4.974 4.740 0.000 0.000 0.277 104 N C 1.172 176.741 175.510 0.099 0.000 1.275 104 N CA -0.139 52.968 53.050 0.095 0.000 0.964 104 N CB -0.046 38.471 38.487 0.051 0.000 1.167 104 N HN 0.649 nan 8.380 nan 0.000 0.568 105 G N -1.925 106.909 108.800 0.057 0.000 2.509 105 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 105 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 105 G C 0.990 175.900 174.900 0.016 0.000 1.124 105 G CA 0.727 45.847 45.100 0.033 0.000 0.776 105 G HN 0.811 nan 8.290 nan 0.000 0.547 106 A N -0.345 122.490 122.820 0.026 0.000 2.278 106 A HA 0.493 4.813 4.320 0.000 0.000 0.212 106 A C 1.969 179.558 177.584 0.009 0.000 1.213 106 A CA 1.124 53.164 52.037 0.004 0.000 0.840 106 A CB -0.433 18.573 19.000 0.010 0.000 0.866 106 A HN 1.459 nan 8.150 nan 0.000 0.489 107 G N -0.624 108.221 108.800 0.076 0.000 2.159 107 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 107 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 107 G C 0.128 175.291 174.900 0.439 0.000 0.977 107 G CA 0.459 45.695 45.100 0.226 0.000 0.652 107 G HN 0.418 nan 8.290 nan 0.000 0.531 108 K N 0.343 120.863 120.400 0.200 0.000 2.118 108 K HA 0.594 4.914 4.320 0.000 0.000 0.267 108 K C 0.523 177.010 176.600 -0.188 0.000 0.991 108 K CA -0.769 55.533 56.287 0.025 0.000 0.916 108 K CB 2.023 34.520 32.500 -0.005 0.000 1.041 108 K HN 0.091 nan 8.250 nan 0.000 0.455 109 V N 3.132 122.697 119.914 -0.582 0.000 2.470 109 V HA -0.024 4.096 4.120 0.000 0.000 0.276 109 V C 1.503 177.357 176.094 -0.400 0.000 1.040 109 V CA -0.109 61.631 62.300 -0.934 0.000 1.008 109 V CB 0.649 31.478 31.823 -1.657 0.000 0.990 109 V HN 0.643 nan 8.190 nan 0.000 0.477 110 V N 1.928 121.691 119.914 -0.251 0.000 3.471 110 V HA 0.293 4.413 4.120 0.000 0.000 0.258 110 V C 0.679 176.765 176.094 -0.013 0.000 1.192 110 V CA 0.719 62.982 62.300 -0.062 0.000 1.116 110 V CB -0.084 31.729 31.823 -0.017 0.000 0.792 110 V HN 0.848 nan 8.190 nan 0.000 0.459 111 S N 0.218 115.886 115.700 -0.053 0.000 2.537 111 S HA 0.740 5.210 4.470 0.000 0.000 0.271 111 S C -1.143 173.502 174.600 0.074 0.000 1.148 111 S CA -0.562 57.664 58.200 0.043 0.000 0.868 111 S CB 2.466 65.710 63.200 0.073 0.000 1.115 111 S HN 0.326 nan 8.310 nan 0.000 0.461 112 M N 2.399 122.106 119.600 0.178 0.000 2.395 112 M HA 0.573 5.053 4.480 0.000 0.000 0.307 112 M C -1.842 174.592 176.300 0.222 0.000 1.091 112 M CA -0.259 55.225 55.300 0.306 0.000 0.919 112 M CB 2.055 34.924 32.600 0.448 0.000 1.662 112 M HN 1.007 nan 8.290 nan 0.000 0.440 113 R N 2.842 123.487 120.500 0.242 0.000 2.575 113 R HA 0.768 5.108 4.340 0.000 0.000 0.293 113 R C -1.039 175.363 176.300 0.171 0.000 0.983 113 R CA -0.734 55.458 56.100 0.154 0.000 0.887 113 R CB 2.097 32.462 30.300 0.109 0.000 1.184 113 R HN 0.774 nan 8.270 nan 0.000 0.445 114 A N 4.174 127.110 122.820 0.194 0.000 2.256 114 A HA 0.393 4.713 4.320 0.000 0.000 0.317 114 A C -0.674 177.043 177.584 0.222 0.000 1.318 114 A CA -0.568 51.651 52.037 0.305 0.000 0.894 114 A CB 0.471 19.778 19.000 0.513 0.000 1.165 114 A HN 0.707 nan 8.150 nan 0.000 0.525 115 L N 4.661 125.982 121.223 0.164 0.000 2.262 115 L HA 0.761 5.101 4.340 0.000 0.000 0.288 115 L C -1.288 175.658 176.870 0.128 0.000 1.035 115 L CA -0.532 54.328 54.840 0.034 0.000 0.820 115 L CB 0.178 42.243 42.059 0.010 0.000 1.204 115 L HN 0.743 nan 8.230 nan 0.000 0.424 116 F N 2.379 122.321 119.950 -0.013 0.000 2.650 116 F HA 0.824 5.351 4.527 0.000 0.000 0.310 116 F C -0.303 175.484 175.800 -0.021 0.000 1.112 116 F CA -0.739 57.244 58.000 -0.029 0.000 0.986 116 F CB 0.659 39.637 39.000 -0.037 0.000 1.285 116 F HN 0.345 nan 8.300 nan 0.000 0.440 117 G N 0.960 109.777 108.800 0.028 0.000 2.667 117 G HA2 0.427 4.388 3.960 0.000 0.000 0.310 117 G HA3 0.427 4.388 3.960 0.000 0.000 0.310 117 G C -0.162 174.779 174.900 0.068 0.000 1.259 117 G CA -0.505 44.575 45.100 -0.033 0.000 1.019 117 G HN 0.849 nan 8.290 nan 0.000 0.496 118 E N -0.352 119.861 120.200 0.022 0.000 2.147 118 E HA -0.201 4.149 4.350 0.000 0.000 0.199 118 E C 2.132 178.707 176.600 -0.042 0.000 1.005 118 E CA 1.549 57.958 56.400 0.016 0.000 0.810 118 E CB 0.037 29.736 29.700 -0.001 0.000 0.736 118 E HN 0.373 nan 8.360 nan 0.000 0.460 119 K N 0.490 120.864 120.400 -0.043 0.000 2.211 119 K HA -0.102 4.218 4.320 0.000 0.000 0.204 119 K C 0.632 177.127 176.600 -0.174 0.000 1.047 119 K CA 1.694 57.937 56.287 -0.074 0.000 0.935 119 K CB -0.286 32.203 32.500 -0.019 0.000 0.728 119 K HN 0.291 nan 8.250 nan 0.000 0.452 120 N N -0.653 117.974 118.700 -0.122 0.000 2.230 120 N HA 0.210 4.950 4.740 0.000 0.000 0.202 120 N C -0.705 174.636 175.510 -0.282 0.000 1.119 120 N CA -0.053 52.925 53.050 -0.121 0.000 0.851 120 N CB 0.624 39.159 38.487 0.080 0.000 0.990 120 N HN 0.060 nan 8.380 nan 0.000 0.497 121 I N 1.661 122.015 120.570 -0.360 0.000 2.328 121 I HA 0.144 4.314 4.170 0.000 0.000 0.287 121 I C -0.391 175.471 176.117 -0.425 0.000 1.012 121 I CA -0.578 60.567 61.300 -0.258 0.000 1.195 121 I CB 0.615 38.578 38.000 -0.062 0.000 1.350 121 I HN 0.154 nan 8.210 nan 0.000 0.464 122 H N 6.605 125.640 119.070 -0.057 0.000 2.691 122 H HA 0.340 4.896 4.556 0.000 0.000 0.281 122 H C 0.319 175.594 175.328 -0.088 0.000 1.121 122 H CA -0.389 55.623 56.048 -0.060 0.000 1.254 122 H CB 1.495 31.218 29.762 -0.064 0.000 1.390 122 H HN 0.717 nan 8.280 nan 0.000 0.491 123 A N 3.098 125.914 122.820 -0.008 0.000 2.411 123 A HA 0.270 4.590 4.320 0.000 0.000 0.251 123 A C 1.484 179.056 177.584 -0.020 0.000 1.317 123 A CA 0.014 52.029 52.037 -0.036 0.000 0.904 123 A CB -0.182 18.805 19.000 -0.023 0.000 0.993 123 A HN 0.639 nan 8.150 nan 0.000 0.504 124 G N 0.000 108.801 108.800 0.001 0.000 5.446 124 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 124 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 124 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925