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 1mks_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cFKQAKKLDS cKVLVDNPYT NNFSYScSNN EITcSSENNA cEAFIcNcNR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.115 52.037 0.131 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 2 L N 0.891 121.935 121.223 -0.297 0.000 2.023 2 L HA 0.153 4.493 4.340 -0.000 0.000 0.205 2 L C 1.835 178.455 176.870 -0.417 0.000 1.073 2 L CA 2.273 56.753 54.840 -0.600 0.000 0.745 2 L CB -0.671 40.790 42.059 -0.997 0.000 0.900 2 L HN 0.884 nan 8.230 nan 0.000 0.435 3 W N -0.376 120.887 121.300 -0.062 0.000 2.425 3 W HA -0.121 4.539 4.660 -0.000 0.000 0.277 3 W C 2.472 178.988 176.519 -0.006 0.000 1.231 3 W CA 0.548 57.876 57.345 -0.028 0.000 1.248 3 W CB -0.108 29.338 29.460 -0.024 0.000 1.117 3 W HN 0.239 nan 8.180 nan 0.000 0.568 4 Q N -0.980 118.896 119.800 0.126 0.000 2.163 4 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 4 Q C 2.115 178.186 176.000 0.118 0.000 0.954 4 Q CA 0.852 56.704 55.803 0.083 0.000 0.851 4 Q CB -0.944 27.563 28.738 -0.385 0.000 0.928 4 Q HN 0.314 nan 8.270 nan 0.000 0.459 5 F N 3.094 123.020 119.950 -0.041 0.000 2.171 5 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 5 F C 1.950 177.652 175.800 -0.164 0.000 1.090 5 F CA 1.328 59.261 58.000 -0.113 0.000 1.293 5 F CB -0.504 38.417 39.000 -0.131 0.000 1.013 5 F HN 0.109 nan 8.300 nan 0.000 0.486 6 N N 0.256 118.865 118.700 -0.152 0.000 2.120 6 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 6 N C 2.134 177.600 175.510 -0.072 0.000 1.024 6 N CA 1.931 54.868 53.050 -0.187 0.000 0.852 6 N CB -0.920 37.520 38.487 -0.077 0.000 1.003 6 N HN 0.301 nan 8.380 nan 0.000 0.424 7 G N 0.123 108.960 108.800 0.062 0.000 2.402 7 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 7 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 7 G C 1.552 176.511 174.900 0.098 0.000 1.162 7 G CA 0.667 45.864 45.100 0.161 0.000 0.777 7 G HN 0.306 nan 8.290 nan 0.000 0.539 8 M N -0.035 119.521 119.600 -0.074 0.000 2.159 8 M HA 0.039 4.518 4.480 -0.000 0.000 0.263 8 M C 2.491 178.698 176.300 -0.155 0.000 1.063 8 M CA 1.151 56.355 55.300 -0.160 0.000 1.110 8 M CB -0.303 32.132 32.600 -0.276 0.000 1.374 8 M HN 0.223 nan 8.290 nan 0.000 0.411 9 I N -0.253 120.157 120.570 -0.268 0.000 2.286 9 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 9 I C 2.193 178.237 176.117 -0.121 0.000 1.104 9 I CA 1.201 62.323 61.300 -0.297 0.000 1.397 9 I CB -0.370 37.326 38.000 -0.506 0.000 1.072 9 I HN 0.198 nan 8.210 nan 0.000 0.417 10 K N 0.020 120.383 120.400 -0.063 0.000 2.209 10 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 10 K C 2.289 178.901 176.600 0.021 0.000 1.048 10 K CA 1.332 57.622 56.287 0.004 0.000 0.940 10 K CB -0.399 32.120 32.500 0.032 0.000 0.729 10 K HN 0.436 nan 8.250 nan 0.000 0.451 11 c N 1.415 120.033 118.600 0.031 0.000 2.429 11 c HA -0.088 4.482 4.570 -0.000 0.000 0.277 11 c C 2.230 176.334 174.090 0.023 0.000 1.262 11 c CA 0.975 57.334 56.329 0.050 0.000 1.733 11 c CB -0.371 42.196 42.510 0.094 0.000 2.010 11 c HN 0.312 nan 8.230 nan 0.000 0.483 12 K N 0.210 120.607 120.400 -0.006 0.000 2.243 12 K HA 0.258 4.578 4.320 -0.000 0.000 0.201 12 K C 0.481 177.087 176.600 0.009 0.000 1.051 12 K CA 0.902 57.185 56.287 -0.007 0.000 0.970 12 K CB 0.010 32.488 32.500 -0.037 0.000 0.755 12 K HN 0.548 nan 8.250 nan 0.000 0.465 13 I N 1.771 122.349 120.570 0.014 0.000 2.698 13 I HA 0.137 4.307 4.170 -0.000 0.000 0.276 13 I C -2.150 173.987 176.117 0.034 0.000 1.166 13 I CA -1.638 59.685 61.300 0.038 0.000 1.101 13 I CB 1.997 40.044 38.000 0.079 0.000 1.305 13 I HN -0.237 nan 8.210 nan 0.000 0.526 14 P HA -0.131 nan 4.420 nan 0.000 0.225 14 P C 1.334 178.646 177.300 0.021 0.000 1.148 14 P CA 1.052 64.166 63.100 0.024 0.000 0.779 14 P CB 0.204 31.916 31.700 0.020 0.000 0.780 15 S N -2.667 113.043 115.700 0.017 0.000 2.535 15 S HA 0.114 4.584 4.470 -0.000 0.000 0.214 15 S C 0.930 175.532 174.600 0.003 0.000 0.980 15 S CA -0.265 57.938 58.200 0.005 0.000 0.907 15 S CB -0.697 62.499 63.200 -0.007 0.000 0.790 15 S HN 0.144 nan 8.310 nan 0.000 0.510 16 S N 1.001 116.718 115.700 0.028 0.000 2.690 16 S HA 0.562 5.032 4.470 -0.000 0.000 0.291 16 S C -0.577 174.053 174.600 0.050 0.000 1.138 16 S CA -0.723 57.499 58.200 0.036 0.000 1.013 16 S CB 1.072 64.351 63.200 0.132 0.000 1.053 16 S HN 0.122 nan 8.310 nan 0.000 0.539 17 E N 1.504 121.731 120.200 0.045 0.000 2.376 17 E HA 0.284 4.634 4.350 -0.000 0.000 0.236 17 E C -2.083 174.573 176.600 0.092 0.000 0.962 17 E CA -2.233 54.202 56.400 0.058 0.000 0.768 17 E CB 1.174 30.899 29.700 0.042 0.000 1.236 17 E HN 0.429 nan 8.360 nan 0.000 0.431 18 P HA -0.160 nan 4.420 nan 0.000 0.218 18 P C 1.217 178.604 177.300 0.145 0.000 1.146 18 P CA 1.002 64.238 63.100 0.227 0.000 0.820 18 P CB 0.316 32.006 31.700 -0.017 0.000 0.778 19 L N -2.689 118.562 121.223 0.046 0.000 2.492 19 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 19 L C 1.668 178.571 176.870 0.055 0.000 1.132 19 L CA 0.669 55.520 54.840 0.018 0.000 0.850 19 L CB -0.508 41.525 42.059 -0.044 0.000 0.966 19 L HN 0.046 nan 8.230 nan 0.000 0.454 20 L N -0.688 120.569 121.223 0.057 0.000 2.356 20 L HA 0.050 4.389 4.340 -0.000 0.000 0.193 20 L C 2.087 178.968 176.870 0.019 0.000 1.087 20 L CA 1.317 56.181 54.840 0.040 0.000 0.817 20 L CB -0.959 41.114 42.059 0.024 0.000 1.035 20 L HN 0.054 nan 8.230 nan 0.000 0.482 21 D N -0.529 119.852 120.400 -0.033 0.000 2.144 21 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 21 D C 1.630 177.768 176.300 -0.270 0.000 0.978 21 D CA 1.520 55.391 54.000 -0.215 0.000 0.833 21 D CB 0.050 40.605 40.800 -0.408 0.000 0.961 21 D HN 0.271 nan 8.370 nan 0.000 0.470 22 F N -0.478 119.494 119.950 0.037 0.000 2.661 22 F HA 0.202 4.729 4.527 -0.000 0.000 0.306 22 F C 0.590 176.430 175.800 0.067 0.000 1.094 22 F CA -0.776 57.225 58.000 0.002 0.000 1.254 22 F CB 0.131 39.075 39.000 -0.093 0.000 1.040 22 F HN -0.282 nan 8.300 nan 0.000 0.562 23 N N 0.976 119.797 118.700 0.202 0.000 2.479 23 N HA 0.156 4.896 4.740 -0.000 0.000 0.285 23 N C -0.065 175.543 175.510 0.162 0.000 1.075 23 N CA 0.108 53.262 53.050 0.173 0.000 0.967 23 N CB 0.382 38.941 38.487 0.120 0.000 1.137 23 N HN 0.094 nan 8.380 nan 0.000 0.472 24 N N 1.438 120.231 118.700 0.155 0.000 2.726 24 N HA -0.264 4.476 4.740 -0.000 0.000 0.253 24 N C -2.059 173.533 175.510 0.136 0.000 1.059 24 N CA 0.603 53.721 53.050 0.114 0.000 0.701 24 N CB -1.441 37.091 38.487 0.075 0.000 0.899 24 N HN 0.568 nan 8.380 nan 0.000 0.548 25 Y N 0.651 120.965 120.300 0.024 0.000 2.338 25 Y HA 0.570 5.120 4.550 -0.000 0.000 0.333 25 Y C 0.942 176.832 175.900 -0.017 0.000 0.968 25 Y CA 0.730 58.817 58.100 -0.020 0.000 1.123 25 Y CB 1.027 39.451 38.460 -0.060 0.000 1.165 25 Y HN 0.551 nan 8.280 nan 0.000 0.452 26 G N 2.864 111.518 108.800 -0.243 0.000 2.569 26 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.259 26 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.259 26 G C 0.597 175.471 174.900 -0.044 0.000 1.263 26 G CA -0.070 44.931 45.100 -0.166 0.000 0.928 26 G HN 0.870 nan 8.290 nan 0.000 0.572 27 c N -1.350 117.256 118.600 0.010 0.000 2.735 27 c HA 0.433 5.003 4.570 -0.000 0.000 0.271 27 c C 2.014 175.985 174.090 -0.199 0.000 1.281 27 c CA 1.358 57.637 56.329 -0.084 0.000 1.719 27 c CB -0.971 41.480 42.510 -0.098 0.000 2.024 27 c HN 0.499 nan 8.230 nan 0.000 0.566 28 Y N -1.277 119.051 120.300 0.046 0.000 2.589 28 Y HA 0.225 4.775 4.550 -0.000 0.000 0.271 28 Y C 1.590 177.559 175.900 0.115 0.000 1.107 28 Y CA -0.107 58.036 58.100 0.070 0.000 1.273 28 Y CB -0.125 38.380 38.460 0.075 0.000 1.266 28 Y HN 0.043 nan 8.280 nan 0.000 0.504 29 c N 2.722 121.505 118.600 0.304 0.000 2.551 29 c HA 0.565 5.135 4.570 -0.000 0.000 0.369 29 c C 1.069 175.294 174.090 0.225 0.000 1.154 29 c CA 0.611 57.112 56.329 0.287 0.000 1.456 29 c CB -1.996 40.691 42.510 0.294 0.000 2.037 29 c HN 0.708 nan 8.230 nan 0.000 0.547 30 G N 2.489 111.417 108.800 0.213 0.000 2.346 30 G HA2 0.193 4.153 3.960 -0.000 0.000 0.294 30 G HA3 0.193 4.153 3.960 -0.000 0.000 0.294 30 G C -1.114 173.852 174.900 0.109 0.000 1.294 30 G CA -1.136 44.061 45.100 0.163 0.000 0.962 30 G HN 0.404 nan 8.290 nan 0.000 0.508 31 L N 2.059 123.321 121.223 0.067 0.000 2.660 31 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 31 L C 1.687 178.544 176.870 -0.021 0.000 1.194 31 L CA 3.040 57.880 54.840 -0.001 0.000 0.945 31 L CB -0.272 41.777 42.059 -0.017 0.000 1.212 31 L HN 2.615 nan 8.230 nan 0.000 0.490 32 G N 3.060 111.841 108.800 -0.032 0.000 2.512 32 G HA2 0.286 4.246 3.960 -0.000 0.000 0.254 32 G HA3 0.286 4.246 3.960 -0.000 0.000 0.254 32 G C 0.161 175.021 174.900 -0.067 0.000 1.199 32 G CA -0.352 44.719 45.100 -0.048 0.000 0.941 32 G HN 2.004 nan 8.290 nan 0.000 0.569 33 G N -2.337 106.355 108.800 -0.180 0.000 2.312 33 G HA2 0.654 4.614 3.960 -0.000 0.000 0.322 33 G HA3 0.654 4.614 3.960 -0.000 0.000 0.322 33 G C -0.502 174.040 174.900 -0.596 0.000 1.645 33 G CA 0.965 45.773 45.100 -0.488 0.000 0.919 33 G HN 2.840 nan 8.290 nan 0.000 0.699 34 S N 0.050 115.316 115.700 -0.723 0.000 2.587 34 S HA 1.071 5.541 4.470 -0.000 0.000 0.269 34 S C 0.469 174.892 174.600 -0.295 0.000 1.154 34 S CA 0.379 58.344 58.200 -0.391 0.000 0.824 34 S CB 1.433 64.528 63.200 -0.175 0.000 1.118 34 S HN 3.099 nan 8.310 nan 0.000 0.462 35 G N 0.483 109.249 108.800 -0.057 0.000 2.627 35 G HA2 0.113 4.073 3.960 -0.000 0.000 0.214 35 G HA3 0.113 4.073 3.960 -0.000 0.000 0.214 35 G C -0.519 174.483 174.900 0.171 0.000 1.331 35 G CA -0.366 44.749 45.100 0.025 0.000 0.891 35 G HN 1.489 nan 8.290 nan 0.000 0.539 36 T N 3.697 118.330 114.554 0.131 0.000 2.799 36 T HA 0.607 4.957 4.350 -0.000 0.000 0.286 36 T C -2.115 172.689 174.700 0.174 0.000 0.973 36 T CA -0.463 61.722 62.100 0.142 0.000 1.035 36 T CB 1.587 70.490 68.868 0.059 0.000 0.932 36 T HN 0.593 nan 8.240 nan 0.000 0.469 37 P HA 0.027 nan 4.420 nan 0.000 0.266 37 P C 1.175 178.483 177.300 0.014 0.000 1.195 37 P CA -0.232 62.927 63.100 0.099 0.000 0.768 37 P CB 0.403 32.054 31.700 -0.082 0.000 0.838 38 V N -0.991 118.890 119.914 -0.055 0.000 2.951 38 V HA 0.048 4.168 4.120 -0.000 0.000 0.255 38 V C 0.488 176.514 176.094 -0.112 0.000 1.088 38 V CA 1.347 63.533 62.300 -0.191 0.000 1.109 38 V CB -1.148 30.333 31.823 -0.571 0.000 0.724 38 V HN 0.628 nan 8.190 nan 0.000 0.471 39 D N -2.641 117.740 120.400 -0.032 0.000 2.779 39 D HA 0.176 4.816 4.640 -0.000 0.000 0.331 39 D C 0.073 176.402 176.300 0.047 0.000 1.331 39 D CA -0.200 53.830 54.000 0.049 0.000 0.866 39 D CB 0.114 40.999 40.800 0.142 0.000 1.409 39 D HN -0.145 nan 8.370 nan 0.000 0.486 40 D N -0.618 119.813 120.400 0.052 0.000 2.183 40 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 40 D C 1.874 178.195 176.300 0.035 0.000 0.969 40 D CA 0.560 54.581 54.000 0.035 0.000 0.842 40 D CB 0.037 40.859 40.800 0.037 0.000 0.957 40 D HN 0.215 nan 8.370 nan 0.000 0.484 41 L N 1.449 122.689 121.223 0.029 0.000 2.012 41 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 41 L C 1.689 178.550 176.870 -0.015 0.000 1.073 41 L CA 1.871 56.673 54.840 -0.064 0.000 0.748 41 L CB -0.761 41.151 42.059 -0.245 0.000 0.891 41 L HN -0.153 nan 8.230 nan 0.000 0.431 42 D N -0.802 119.654 120.400 0.093 0.000 2.144 42 D HA -0.229 4.411 4.640 -0.000 0.000 0.199 42 D C 2.406 178.719 176.300 0.022 0.000 0.984 42 D CA 1.077 55.159 54.000 0.138 0.000 0.834 42 D CB -0.014 40.882 40.800 0.159 0.000 0.955 42 D HN 0.303 nan 8.370 nan 0.000 0.465 43 R N -0.621 119.863 120.500 -0.026 0.000 2.115 43 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 43 R C 2.278 178.554 176.300 -0.041 0.000 1.111 43 R CA 1.279 57.320 56.100 -0.098 0.000 0.976 43 R CB -0.421 29.845 30.300 -0.057 0.000 0.870 43 R HN 0.230 nan 8.270 nan 0.000 0.445 44 c N -0.386 118.247 118.600 0.055 0.000 2.413 44 c HA -0.163 4.407 4.570 -0.000 0.000 0.276 44 c C 2.790 177.001 174.090 0.201 0.000 1.248 44 c CA 0.629 57.047 56.329 0.148 0.000 1.742 44 c CB -0.967 41.723 42.510 0.301 0.000 2.017 44 c HN 0.678 nan 8.230 nan 0.000 0.481 45 c N -0.254 118.485 118.600 0.232 0.000 2.446 45 c HA -0.107 4.463 4.570 -0.000 0.000 0.279 45 c C 2.710 176.900 174.090 0.167 0.000 1.366 45 c CA 0.893 57.394 56.329 0.287 0.000 1.763 45 c CB -1.593 41.118 42.510 0.335 0.000 1.929 45 c HN 0.705 nan 8.230 nan 0.000 0.509 46 Q N 1.057 120.793 119.800 -0.107 0.000 2.020 46 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 46 Q C 2.070 178.013 176.000 -0.094 0.000 0.982 46 Q CA 2.374 57.950 55.803 -0.378 0.000 0.838 46 Q CB -0.250 27.906 28.738 -0.969 0.000 0.899 46 Q HN 0.602 nan 8.270 nan 0.000 0.423 47 T N 0.414 114.931 114.554 -0.063 0.000 2.684 47 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 47 T C 1.596 176.317 174.700 0.034 0.000 1.036 47 T CA 1.482 63.577 62.100 -0.008 0.000 1.148 47 T CB -0.565 68.302 68.868 -0.001 0.000 0.863 47 T HN 0.469 nan 8.240 nan 0.000 0.436 48 H N 1.009 120.054 119.070 -0.042 0.000 2.352 48 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 48 H C 1.702 176.972 175.328 -0.097 0.000 1.097 48 H CA 1.675 57.658 56.048 -0.108 0.000 1.311 48 H CB -0.017 29.634 29.762 -0.185 0.000 1.377 48 H HN 0.253 nan 8.280 nan 0.000 0.504 49 D N 0.181 120.538 120.400 -0.073 0.000 2.117 49 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 49 D C 1.968 178.281 176.300 0.022 0.000 0.987 49 D CA 0.676 54.645 54.000 -0.052 0.000 0.829 49 D CB -0.325 40.551 40.800 0.127 0.000 0.961 49 D HN 0.384 nan 8.370 nan 0.000 0.460 50 N N -0.053 118.674 118.700 0.044 0.000 2.188 50 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 50 N C 1.893 177.461 175.510 0.097 0.000 1.018 50 N CA 0.398 53.488 53.050 0.066 0.000 0.858 50 N CB -0.743 37.771 38.487 0.045 0.000 0.989 50 N HN 0.212 nan 8.380 nan 0.000 0.426 51 c N 0.274 118.927 118.600 0.088 0.000 2.432 51 c HA -0.052 4.518 4.570 -0.000 0.000 0.277 51 c C 2.466 176.725 174.090 0.282 0.000 1.249 51 c CA 0.341 56.757 56.329 0.146 0.000 1.725 51 c CB -1.478 41.044 42.510 0.021 0.000 2.028 51 c HN 0.274 nan 8.230 nan 0.000 0.477 52 F N 1.288 121.168 119.950 -0.117 0.000 2.269 52 F HA -0.051 4.476 4.527 -0.000 0.000 0.301 52 F C 2.296 178.098 175.800 0.003 0.000 1.082 52 F CA 1.629 59.591 58.000 -0.062 0.000 1.360 52 F CB -0.667 38.237 39.000 -0.160 0.000 1.041 52 F HN 0.202 nan 8.300 nan 0.000 0.512 53 K N -0.340 120.174 120.400 0.191 0.000 2.057 53 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 53 K C 2.253 178.894 176.600 0.068 0.000 1.049 53 K CA 0.941 57.291 56.287 0.105 0.000 0.931 53 K CB -0.195 32.355 32.500 0.083 0.000 0.714 53 K HN 0.045 nan 8.250 nan 0.000 0.440 54 Q N -0.052 119.809 119.800 0.102 0.000 2.002 54 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 54 Q C 2.186 178.101 176.000 -0.141 0.000 0.988 54 Q CA 1.968 57.791 55.803 0.034 0.000 0.843 54 Q CB -0.519 28.341 28.738 0.204 0.000 0.908 54 Q HN 0.365 nan 8.270 nan 0.000 0.420 55 A N 1.251 124.027 122.820 -0.074 0.000 1.948 55 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 55 A C 2.066 179.544 177.584 -0.176 0.000 1.177 55 A CA 2.080 53.965 52.037 -0.252 0.000 0.636 55 A CB -0.456 18.549 19.000 0.007 0.000 0.815 55 A HN 0.369 nan 8.150 nan 0.000 0.449 56 K N 0.064 120.416 120.400 -0.079 0.000 2.147 56 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 56 K C 1.408 177.963 176.600 -0.075 0.000 1.049 56 K CA 1.521 57.775 56.287 -0.056 0.000 0.936 56 K CB -0.136 32.356 32.500 -0.013 0.000 0.722 56 K HN 0.731 nan 8.250 nan 0.000 0.446 57 K N 0.812 121.157 120.400 -0.091 0.000 2.627 57 K HA 0.113 4.433 4.320 -0.000 0.000 0.212 57 K C -0.534 175.987 176.600 -0.131 0.000 1.041 57 K CA -0.109 56.125 56.287 -0.089 0.000 1.205 57 K CB 0.108 32.567 32.500 -0.068 0.000 0.936 57 K HN -0.097 nan 8.250 nan 0.000 0.489 58 L N 2.317 123.438 121.223 -0.171 0.000 2.282 58 L HA 0.150 4.490 4.340 -0.000 0.000 0.288 58 L C 0.716 177.510 176.870 -0.127 0.000 1.033 58 L CA 0.049 54.769 54.840 -0.199 0.000 0.807 58 L CB 1.528 43.399 42.059 -0.314 0.000 1.209 58 L HN 0.108 nan 8.230 nan 0.000 0.423 59 D N 0.664 121.002 120.400 -0.102 0.000 2.133 59 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 59 D C 1.739 178.002 176.300 -0.062 0.000 0.997 59 D CA 1.720 55.679 54.000 -0.069 0.000 0.840 59 D CB 0.245 41.010 40.800 -0.057 0.000 0.947 59 D HN 0.612 nan 8.370 nan 0.000 0.452 60 S N -0.341 115.315 115.700 -0.074 0.000 2.399 60 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 60 S C 2.203 176.773 174.600 -0.050 0.000 1.022 60 S CA 0.667 58.832 58.200 -0.057 0.000 0.983 60 S CB -0.276 62.886 63.200 -0.063 0.000 0.803 60 S HN 0.375 nan 8.310 nan 0.000 0.480 61 c N 1.212 119.770 118.600 -0.071 0.000 2.533 61 c HA 0.216 4.786 4.570 -0.000 0.000 0.272 61 c C 2.466 176.533 174.090 -0.038 0.000 1.371 61 c CA -0.041 56.254 56.329 -0.057 0.000 1.758 61 c CB -0.694 41.764 42.510 -0.087 0.000 1.972 61 c HN 0.369 nan 8.230 nan 0.000 0.522 62 K N 1.158 121.533 120.400 -0.041 0.000 2.074 62 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 62 K C 1.836 178.427 176.600 -0.015 0.000 1.048 62 K CA 0.986 57.256 56.287 -0.028 0.000 0.926 62 K CB -1.138 31.344 32.500 -0.030 0.000 0.713 62 K HN 0.372 nan 8.250 nan 0.000 0.444 63 V N 0.752 120.658 119.914 -0.013 0.000 3.510 63 V HA 0.006 4.126 4.120 -0.000 0.000 0.270 63 V C 0.051 176.147 176.094 0.003 0.000 1.201 63 V CA 0.098 62.395 62.300 -0.004 0.000 1.166 63 V CB -0.220 31.601 31.823 -0.004 0.000 0.825 63 V HN 0.084 nan 8.190 nan 0.000 0.484 64 L N -0.065 121.160 121.223 0.003 0.000 2.295 64 L HA 0.279 4.619 4.340 -0.000 0.000 0.288 64 L C 0.897 177.779 176.870 0.019 0.000 1.079 64 L CA 0.789 55.638 54.840 0.014 0.000 0.830 64 L CB 1.180 43.248 42.059 0.014 0.000 1.200 64 L HN 0.028 nan 8.230 nan 0.000 0.438 65 V N 3.552 123.481 119.914 0.025 0.000 2.302 65 V HA -0.008 4.112 4.120 -0.000 0.000 0.243 65 V C 0.490 176.610 176.094 0.043 0.000 1.036 65 V CA 0.969 63.287 62.300 0.029 0.000 1.020 65 V CB 0.029 31.868 31.823 0.027 0.000 0.657 65 V HN 0.785 nan 8.190 nan 0.000 0.453 66 D N 2.039 122.470 120.400 0.053 0.000 2.489 66 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 66 D C 0.296 176.649 176.300 0.089 0.000 1.212 66 D CA 0.191 54.236 54.000 0.076 0.000 1.058 66 D CB -0.282 40.565 40.800 0.078 0.000 1.098 66 D HN 0.440 nan 8.370 nan 0.000 0.509 67 N N 1.876 120.630 118.700 0.090 0.000 2.253 67 N HA -0.011 4.729 4.740 -0.000 0.000 0.250 67 N C -1.589 174.006 175.510 0.141 0.000 1.292 67 N CA -0.623 52.481 53.050 0.090 0.000 0.871 67 N CB -0.185 38.347 38.487 0.076 0.000 1.013 67 N HN 0.126 nan 8.380 nan 0.000 0.457 68 P HA -0.076 nan 4.420 nan 0.000 0.249 68 P C -0.226 177.362 177.300 0.480 0.000 1.227 68 P CA 1.281 64.462 63.100 0.135 0.000 0.753 68 P CB -0.065 31.726 31.700 0.152 0.000 0.966 69 Y N -1.706 118.721 120.300 0.211 0.000 2.846 69 Y HA 0.117 4.667 4.550 -0.000 0.000 0.258 69 Y C 2.233 178.227 175.900 0.157 0.000 1.077 69 Y CA 1.013 59.241 58.100 0.213 0.000 1.270 69 Y CB -0.020 38.541 38.460 0.168 0.000 1.476 69 Y HN -0.222 nan 8.280 nan 0.000 0.460 70 T N 0.432 115.160 114.554 0.290 0.000 3.037 70 T HA 0.052 4.402 4.350 -0.000 0.000 0.251 70 T C 0.393 175.178 174.700 0.142 0.000 1.079 70 T CA 0.093 62.316 62.100 0.205 0.000 1.067 70 T CB -0.500 68.482 68.868 0.190 0.000 0.948 70 T HN 0.166 nan 8.240 nan 0.000 0.496 71 N N 1.706 120.488 118.700 0.137 0.000 2.415 71 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 71 N C -0.028 175.531 175.510 0.082 0.000 1.271 71 N CA 0.127 53.238 53.050 0.102 0.000 0.913 71 N CB 0.470 39.017 38.487 0.099 0.000 1.129 71 N HN 0.228 nan 8.380 nan 0.000 0.444 72 N N -0.539 118.190 118.700 0.049 0.000 3.040 72 N HA 0.654 5.394 4.740 -0.000 0.000 0.339 72 N C -1.228 174.294 175.510 0.019 0.000 1.387 72 N CA -0.460 52.544 53.050 -0.077 0.000 0.745 72 N CB 0.495 38.936 38.487 -0.076 0.000 1.237 72 N HN 0.573 nan 8.380 nan 0.000 0.565 73 F N -2.268 117.741 119.950 0.098 0.000 3.441 73 F HA 0.448 4.975 4.527 -0.000 0.000 0.328 73 F C -1.980 173.900 175.800 0.134 0.000 1.037 73 F CA -1.355 56.700 58.000 0.091 0.000 0.825 73 F CB 0.438 39.481 39.000 0.072 0.000 1.585 73 F HN 0.318 nan 8.300 nan 0.000 0.450 74 S N 0.100 116.112 115.700 0.521 0.000 2.547 74 S HA 0.858 5.328 4.470 -0.000 0.000 0.281 74 S C -1.574 173.307 174.600 0.467 0.000 1.118 74 S CA -0.480 57.930 58.200 0.350 0.000 0.947 74 S CB 2.109 65.393 63.200 0.141 0.000 1.053 74 S HN 1.849 nan 8.310 nan 0.000 0.482 75 Y N -0.702 119.734 120.300 0.227 0.000 2.705 75 Y HA 0.867 5.417 4.550 -0.000 0.000 0.332 75 Y C -1.046 174.916 175.900 0.104 0.000 1.221 75 Y CA -0.900 57.303 58.100 0.172 0.000 1.059 75 Y CB 0.922 39.532 38.460 0.250 0.000 1.298 75 Y HN 0.958 nan 8.280 nan 0.000 0.459 76 S N 0.615 116.312 115.700 -0.005 0.000 2.541 76 S HA 0.591 5.061 4.470 -0.000 0.000 0.280 76 S C -1.520 173.138 174.600 0.097 0.000 1.112 76 S CA -0.708 57.417 58.200 -0.124 0.000 0.925 76 S CB 1.283 64.456 63.200 -0.046 0.000 1.067 76 S HN 1.272 nan 8.310 nan 0.000 0.479 77 c N 2.713 121.342 118.600 0.049 0.000 2.273 77 c HA 0.840 5.410 4.570 -0.000 0.000 0.328 77 c C 0.079 174.199 174.090 0.049 0.000 1.275 77 c CA 0.077 56.477 56.329 0.118 0.000 1.704 77 c CB -0.040 42.560 42.510 0.150 0.000 2.326 77 c HN 0.931 nan 8.230 nan 0.000 0.517 78 S N 4.426 120.154 115.700 0.047 0.000 2.571 78 S HA 0.409 4.879 4.470 -0.000 0.000 0.284 78 S C -0.166 174.451 174.600 0.027 0.000 1.128 78 S CA -0.360 57.856 58.200 0.026 0.000 0.970 78 S CB 0.544 63.756 63.200 0.020 0.000 1.039 78 S HN 1.001 nan 8.310 nan 0.000 0.485 79 N N 3.378 122.090 118.700 0.021 0.000 2.698 79 N HA -0.238 4.502 4.740 -0.000 0.000 0.258 79 N C -0.471 175.052 175.510 0.022 0.000 0.978 79 N CA 1.027 54.088 53.050 0.019 0.000 0.777 79 N CB -1.275 37.221 38.487 0.014 0.000 0.907 79 N HN 0.839 nan 8.380 nan 0.000 0.543 80 N N -1.267 117.449 118.700 0.028 0.000 2.735 80 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 80 N C -1.286 174.241 175.510 0.029 0.000 1.083 80 N CA 1.072 54.140 53.050 0.029 0.000 0.703 80 N CB -0.280 38.220 38.487 0.021 0.000 1.005 80 N HN 0.455 nan 8.380 nan 0.000 0.550 81 E N 0.315 120.537 120.200 0.037 0.000 2.292 81 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 81 E C -0.569 176.069 176.600 0.064 0.000 0.881 81 E CA -0.683 55.739 56.400 0.036 0.000 0.754 81 E CB 1.429 31.145 29.700 0.026 0.000 1.201 81 E HN 0.208 nan 8.360 nan 0.000 0.425 82 I N 2.202 122.808 120.570 0.062 0.000 2.342 82 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 82 I C 0.148 176.317 176.117 0.088 0.000 1.010 82 I CA -0.087 61.278 61.300 0.108 0.000 1.308 82 I CB 1.337 39.360 38.000 0.038 0.000 1.400 82 I HN 0.183 nan 8.210 nan 0.000 0.488 83 T N 4.931 119.568 114.554 0.138 0.000 2.809 83 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 83 T C -0.408 174.376 174.700 0.140 0.000 0.992 83 T CA -0.377 61.781 62.100 0.097 0.000 0.957 83 T CB 0.880 69.789 68.868 0.069 0.000 0.942 83 T HN 0.508 nan 8.240 nan 0.000 0.439 84 c N 2.771 121.420 118.600 0.081 0.000 2.593 84 c HA 0.564 5.134 4.570 -0.000 0.000 0.409 84 c C 1.380 175.515 174.090 0.074 0.000 1.304 84 c CA -0.342 56.034 56.329 0.079 0.000 2.007 84 c CB 0.299 42.786 42.510 -0.039 0.000 2.614 84 c HN 0.920 nan 8.230 nan 0.000 0.585 85 S N 1.381 117.145 115.700 0.107 0.000 2.584 85 S HA 0.181 4.651 4.470 -0.000 0.000 0.273 85 S C 1.218 175.850 174.600 0.053 0.000 1.311 85 S CA -0.260 57.986 58.200 0.077 0.000 1.034 85 S CB 0.800 64.053 63.200 0.088 0.000 0.939 85 S HN 0.933 nan 8.310 nan 0.000 0.513 86 S N 2.617 118.339 115.700 0.037 0.000 2.555 86 S HA 0.054 4.524 4.470 -0.000 0.000 0.230 86 S C 0.832 175.452 174.600 0.033 0.000 0.978 86 S CA 0.423 58.640 58.200 0.029 0.000 0.934 86 S CB -0.245 62.967 63.200 0.020 0.000 0.766 86 S HN 0.698 nan 8.310 nan 0.000 0.533 87 E N 1.841 122.066 120.200 0.042 0.000 2.437 87 E HA 0.283 4.633 4.350 -0.000 0.000 0.189 87 E C -0.530 176.102 176.600 0.053 0.000 1.054 87 E CA -0.199 56.224 56.400 0.040 0.000 0.874 87 E CB -0.380 29.341 29.700 0.035 0.000 1.011 87 E HN 0.655 nan 8.360 nan 0.000 0.474 88 N N 1.085 119.823 118.700 0.063 0.000 2.488 88 N HA 0.094 4.834 4.740 -0.000 0.000 0.274 88 N C -0.083 175.459 175.510 0.053 0.000 1.111 88 N CA -0.422 52.674 53.050 0.077 0.000 0.974 88 N CB 0.578 39.118 38.487 0.089 0.000 1.089 88 N HN 0.021 nan 8.380 nan 0.000 0.465 89 N N 0.930 119.662 118.700 0.052 0.000 2.294 89 N HA 0.057 4.797 4.740 -0.000 0.000 0.248 89 N C 1.044 176.573 175.510 0.032 0.000 1.300 89 N CA -0.186 52.886 53.050 0.036 0.000 0.925 89 N CB 0.297 38.803 38.487 0.031 0.000 1.188 89 N HN 0.585 nan 8.380 nan 0.000 0.512 90 A N 0.125 122.957 122.820 0.020 0.000 1.883 90 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 90 A C 2.517 180.116 177.584 0.025 0.000 1.186 90 A CA 1.669 53.716 52.037 0.018 0.000 0.624 90 A CB -1.135 17.863 19.000 -0.003 0.000 0.822 90 A HN 0.757 nan 8.150 nan 0.000 0.444 91 c N -0.337 118.268 118.600 0.009 0.000 2.436 91 c HA -0.095 4.474 4.570 -0.000 0.000 0.277 91 c C 2.659 176.769 174.090 0.034 0.000 1.241 91 c CA 1.617 57.949 56.329 0.004 0.000 1.721 91 c CB -1.317 41.185 42.510 -0.013 0.000 2.043 91 c HN 0.712 nan 8.230 nan 0.000 0.472 92 E N 0.895 121.124 120.200 0.048 0.000 2.204 92 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 92 E C 2.183 178.777 176.600 -0.010 0.000 0.990 92 E CA 1.368 57.813 56.400 0.076 0.000 0.821 92 E CB -0.278 29.518 29.700 0.161 0.000 0.750 92 E HN 0.735 nan 8.360 nan 0.000 0.477 93 A N 0.026 122.848 122.820 0.004 0.000 2.016 93 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 93 A C 1.877 179.419 177.584 -0.071 0.000 1.162 93 A CA 0.586 52.597 52.037 -0.043 0.000 0.662 93 A CB -0.456 18.545 19.000 0.003 0.000 0.812 93 A HN 0.322 nan 8.150 nan 0.000 0.450 94 F N 0.553 120.409 119.950 -0.156 0.000 2.187 94 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 94 F C 1.932 177.578 175.800 -0.256 0.000 1.091 94 F CA 1.066 58.963 58.000 -0.171 0.000 1.308 94 F CB 0.036 38.952 39.000 -0.141 0.000 1.030 94 F HN 0.096 nan 8.300 nan 0.000 0.487 95 I N -0.078 120.390 120.570 -0.170 0.000 2.163 95 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 95 I C 2.896 178.671 176.117 -0.571 0.000 1.085 95 I CA 1.332 62.387 61.300 -0.408 0.000 1.347 95 I CB -1.930 35.882 38.000 -0.313 0.000 1.044 95 I HN 0.368 nan 8.210 nan 0.000 0.408 96 c N 1.179 119.293 118.600 -0.810 0.000 2.413 96 c HA -0.206 4.364 4.570 -0.000 0.000 0.277 96 c C 2.721 176.462 174.090 -0.581 0.000 1.265 96 c CA 1.716 57.369 56.329 -1.126 0.000 1.752 96 c CB -1.446 40.488 42.510 -0.961 0.000 1.998 96 c HN 0.580 nan 8.230 nan 0.000 0.489 97 N N -0.702 117.731 118.700 -0.445 0.000 2.250 97 N HA -0.066 4.673 4.740 -0.000 0.000 0.181 97 N C 1.735 177.035 175.510 -0.351 0.000 1.017 97 N CA 1.908 54.744 53.050 -0.356 0.000 0.866 97 N CB -0.431 37.844 38.487 -0.354 0.000 0.985 97 N HN 0.588 nan 8.380 nan 0.000 0.429 98 c N 0.586 118.944 118.600 -0.403 0.000 2.398 98 c HA -0.057 4.513 4.570 -0.000 0.000 0.276 98 c C 2.331 176.389 174.090 -0.052 0.000 1.222 98 c CA 0.707 56.914 56.329 -0.203 0.000 1.746 98 c CB -1.344 41.111 42.510 -0.092 0.000 2.039 98 c HN 0.567 nan 8.230 nan 0.000 0.470 99 N N 0.129 118.752 118.700 -0.128 0.000 2.270 99 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 99 N C 1.892 177.275 175.510 -0.211 0.000 1.016 99 N CA 0.781 53.664 53.050 -0.278 0.000 0.870 99 N CB -0.527 37.844 38.487 -0.192 0.000 0.979 99 N HN 0.575 nan 8.380 nan 0.000 0.431 100 R N 0.934 121.301 120.500 -0.222 0.000 2.066 100 R HA 0.007 4.346 4.340 -0.000 0.000 0.232 100 R C 1.381 177.587 176.300 -0.157 0.000 1.131 100 R CA 1.151 57.142 56.100 -0.182 0.000 0.955 100 R CB 0.035 30.229 30.300 -0.176 0.000 0.851 100 R HN 0.161 nan 8.270 nan 0.000 0.432 101 N N 0.702 119.310 118.700 -0.153 0.000 2.120 101 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 101 N C 1.593 177.021 175.510 -0.138 0.000 1.024 101 N CA 1.502 54.479 53.050 -0.121 0.000 0.852 101 N CB -0.473 37.952 38.487 -0.105 0.000 1.003 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 A N 1.101 123.803 122.820 -0.197 0.000 1.865 102 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 102 A C 2.370 179.625 177.584 -0.549 0.000 1.191 102 A CA 2.202 54.038 52.037 -0.334 0.000 0.623 102 A CB -1.052 17.599 19.000 -0.580 0.000 0.826 102 A HN 0.321 nan 8.150 nan 0.000 0.444 103 A N -0.406 122.143 122.820 -0.451 0.000 1.978 103 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 103 A C 2.096 179.539 177.584 -0.235 0.000 1.170 103 A CA 1.602 53.348 52.037 -0.486 0.000 0.636 103 A CB -0.611 18.204 19.000 -0.309 0.000 0.810 103 A HN 0.526 nan 8.150 nan 0.000 0.448 104 I N -1.372 119.113 120.570 -0.142 0.000 2.286 104 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 104 I C 2.623 178.735 176.117 -0.009 0.000 1.104 104 I CA 0.925 62.190 61.300 -0.059 0.000 1.397 104 I CB -0.421 37.549 38.000 -0.051 0.000 1.072 104 I HN 0.518 nan 8.210 nan 0.000 0.417 105 c N 0.889 119.488 118.600 -0.003 0.000 2.413 105 c HA -0.217 4.353 4.570 -0.000 0.000 0.276 105 c C 2.835 177.039 174.090 0.191 0.000 1.236 105 c CA 0.735 57.112 56.329 0.079 0.000 1.735 105 c CB -1.035 41.525 42.510 0.084 0.000 2.031 105 c HN 0.428 nan 8.230 nan 0.000 0.474 106 F N 2.248 122.134 119.950 -0.106 0.000 2.120 106 F HA -0.112 4.415 4.527 0.000 0.000 0.300 106 F C 2.870 178.644 175.800 -0.044 0.000 1.095 106 F CA 1.885 59.801 58.000 -0.141 0.000 1.249 106 F CB -1.360 37.373 39.000 -0.444 0.000 0.995 106 F HN 0.413 nan 8.300 nan 0.000 0.480 107 S N -1.261 114.527 115.700 0.147 0.000 2.522 107 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 107 S C 1.501 176.152 174.600 0.085 0.000 0.986 107 S CA 0.427 58.687 58.200 0.101 0.000 0.929 107 S CB -0.143 63.086 63.200 0.049 0.000 0.769 107 S HN 0.152 nan 8.310 nan 0.000 0.529 108 K N 1.553 122.003 120.400 0.083 0.000 2.358 108 K HA 0.325 4.645 4.320 -0.000 0.000 0.197 108 K C 0.465 177.106 176.600 0.068 0.000 1.025 108 K CA 0.124 56.449 56.287 0.063 0.000 1.104 108 K CB 0.800 33.328 32.500 0.047 0.000 0.855 108 K HN 0.549 nan 8.250 nan 0.000 0.531 109 V N -0.263 119.701 119.914 0.084 0.000 2.815 109 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 109 V C -2.581 173.563 176.094 0.083 0.000 1.064 109 V CA -2.459 59.884 62.300 0.071 0.000 0.952 109 V CB 1.595 33.453 31.823 0.059 0.000 1.020 109 V HN -0.099 nan 8.190 nan 0.000 0.439 110 P HA 0.200 nan 4.420 nan 0.000 0.271 110 P C -1.501 175.864 177.300 0.108 0.000 1.218 110 P CA 0.125 63.280 63.100 0.091 0.000 0.780 110 P CB 0.383 32.124 31.700 0.069 0.000 0.901 111 Y N 2.475 122.780 120.300 0.008 0.000 2.335 111 Y HA 0.301 4.851 4.550 -0.000 0.000 0.339 111 Y C -0.215 175.734 175.900 0.082 0.000 0.987 111 Y CA -0.514 57.572 58.100 -0.022 0.000 1.140 111 Y CB 0.786 39.178 38.460 -0.113 0.000 1.173 111 Y HN 0.247 nan 8.280 nan 0.000 0.486 112 N N 7.071 125.672 118.700 -0.165 0.000 2.511 112 N HA 0.145 4.885 4.740 -0.000 0.000 0.249 112 N C 0.387 175.785 175.510 -0.188 0.000 0.971 112 N CA -0.350 52.644 53.050 -0.094 0.000 0.938 112 N CB 1.737 40.147 38.487 -0.129 0.000 1.131 112 N HN 0.772 nan 8.380 nan 0.000 0.505 113 K N 1.520 121.907 120.400 -0.022 0.000 2.089 113 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 113 K C 0.813 177.342 176.600 -0.119 0.000 1.048 113 K CA 1.661 57.964 56.287 0.028 0.000 0.926 113 K CB 0.159 32.688 32.500 0.048 0.000 0.714 113 K HN 0.423 nan 8.250 nan 0.000 0.448 114 E N -0.104 119.955 120.200 -0.235 0.000 2.396 114 E HA -0.146 4.204 4.350 -0.000 0.000 0.200 114 E C 1.125 177.517 176.600 -0.347 0.000 1.023 114 E CA 0.954 57.173 56.400 -0.302 0.000 0.857 114 E CB -0.048 29.410 29.700 -0.403 0.000 0.775 114 E HN 0.371 nan 8.360 nan 0.000 0.525 115 H N -0.689 118.144 119.070 -0.395 0.000 2.652 115 H HA 0.221 4.777 4.556 -0.000 0.000 0.274 115 H C 0.113 174.957 175.328 -0.807 0.000 1.021 115 H CA -0.145 55.523 56.048 -0.633 0.000 1.187 115 H CB 0.269 29.510 29.762 -0.869 0.000 1.505 115 H HN -0.114 nan 8.280 nan 0.000 0.530 116 K N 2.157 122.311 120.400 -0.410 0.000 2.312 116 K HA 0.069 4.389 4.320 -0.000 0.000 0.287 116 K C 0.181 176.718 176.600 -0.105 0.000 1.062 116 K CA -0.044 56.130 56.287 -0.187 0.000 0.934 116 K CB -0.047 32.482 32.500 0.048 0.000 1.027 116 K HN 0.135 nan 8.250 nan 0.000 0.478 117 N N 2.891 121.549 118.700 -0.071 0.000 2.783 117 N HA -0.215 4.525 4.740 -0.000 0.000 0.247 117 N C -0.741 174.733 175.510 -0.059 0.000 1.089 117 N CA 0.288 53.313 53.050 -0.040 0.000 0.690 117 N CB -1.114 37.363 38.487 -0.017 0.000 0.991 117 N HN 0.509 nan 8.380 nan 0.000 0.552 118 L N 1.520 122.687 121.223 -0.094 0.000 2.455 118 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 118 L C 0.688 177.521 176.870 -0.061 0.000 1.174 118 L CA 0.408 55.197 54.840 -0.085 0.000 0.869 118 L CB 0.388 42.365 42.059 -0.137 0.000 1.130 118 L HN 0.190 nan 8.230 nan 0.000 0.474 119 D N 3.757 124.130 120.400 -0.046 0.000 2.426 119 D HA -0.077 4.563 4.640 -0.000 0.000 0.261 119 D C 0.737 177.011 176.300 -0.045 0.000 1.245 119 D CA 0.271 54.249 54.000 -0.037 0.000 0.917 119 D CB 0.842 41.625 40.800 -0.029 0.000 1.123 119 D HN 0.345 nan 8.370 nan 0.000 0.508 120 K N 2.674 123.047 120.400 -0.045 0.000 2.633 120 K HA -0.075 4.245 4.320 -0.000 0.000 0.193 120 K C 1.256 177.829 176.600 -0.046 0.000 1.033 120 K CA 0.435 56.690 56.287 -0.052 0.000 0.980 120 K CB 0.001 32.470 32.500 -0.052 0.000 0.800 120 K HN 0.259 nan 8.250 nan 0.000 0.493 121 K N 0.436 120.814 120.400 -0.036 0.000 2.432 121 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 121 K C 0.719 177.301 176.600 -0.031 0.000 1.038 121 K CA 0.731 57.000 56.287 -0.030 0.000 0.986 121 K CB 0.151 32.637 32.500 -0.023 0.000 0.782 121 K HN 0.147 nan 8.250 nan 0.000 0.485 122 N N -0.502 118.175 118.700 -0.038 0.000 2.398 122 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 122 N C -0.396 175.087 175.510 -0.044 0.000 1.122 122 N CA 0.211 53.238 53.050 -0.039 0.000 0.866 122 N CB 0.284 38.743 38.487 -0.046 0.000 0.970 122 N HN 0.121 nan 8.380 nan 0.000 0.462 123 c N 0.000 118.569 118.600 -0.052 0.000 2.653 123 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 123 c CA 0.000 56.292 56.329 -0.062 0.000 1.963 123 c CB 0.000 42.448 42.510 -0.103 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568