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 1mku_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 0.000 177.886 177.584 0.504 0.000 1.274 1 A CA 0.000 52.282 52.037 0.409 0.000 0.836 1 A CB 0.000 19.151 19.000 0.251 0.000 0.831 2 L N 1.483 122.997 121.223 0.485 0.000 2.022 2 L HA 0.079 4.414 4.340 -0.008 0.000 0.204 2 L C 1.965 179.118 176.870 0.472 0.000 1.076 2 L CA 1.664 56.815 54.840 0.518 0.000 0.749 2 L CB -0.285 42.052 42.059 0.463 0.000 0.903 2 L HN 0.901 nan 8.230 nan 0.000 0.439 3 W N 0.432 121.852 121.300 0.200 0.000 2.341 3 W HA -0.248 4.406 4.660 -0.009 0.000 0.283 3 W C 2.168 178.772 176.519 0.142 0.000 1.215 3 W CA 1.586 59.016 57.345 0.142 0.000 1.211 3 W CB 0.110 29.627 29.460 0.096 0.000 1.131 3 W HN 0.476 nan 8.180 nan 0.000 0.552 4 Q N -1.443 118.443 119.800 0.143 0.000 2.212 4 Q HA -0.149 4.186 4.340 -0.008 0.000 0.199 4 Q C 2.102 178.167 176.000 0.107 0.000 0.950 4 Q CA 0.796 56.623 55.803 0.041 0.000 0.863 4 Q CB -0.635 27.974 28.738 -0.215 0.000 0.944 4 Q HN 0.132 nan 8.270 nan 0.000 0.465 5 F N 2.679 122.664 119.950 0.057 0.000 2.134 5 F HA -0.185 4.338 4.527 -0.007 0.000 0.299 5 F C 1.921 177.655 175.800 -0.111 0.000 1.097 5 F CA 1.411 59.416 58.000 0.008 0.000 1.264 5 F CB -0.545 38.515 39.000 0.100 0.000 1.001 5 F HN 0.066 nan 8.300 nan 0.000 0.479 6 N N 0.128 118.763 118.700 -0.108 0.000 2.069 6 N HA -0.131 4.604 4.740 -0.008 0.000 0.191 6 N C 2.131 177.454 175.510 -0.312 0.000 1.031 6 N CA 2.023 54.886 53.050 -0.312 0.000 0.852 6 N CB -0.895 37.275 38.487 -0.528 0.000 1.018 6 N HN 0.310 nan 8.380 nan 0.000 0.423 7 G N -0.077 108.547 108.800 -0.293 0.000 2.408 7 G HA2 -0.169 3.785 3.960 -0.008 0.000 0.217 7 G HA3 -0.169 3.785 3.960 -0.008 0.000 0.217 7 G C 1.495 176.343 174.900 -0.087 0.000 1.150 7 G CA 0.716 45.733 45.100 -0.140 0.000 0.776 7 G HN 0.308 nan 8.290 nan 0.000 0.542 8 M N 0.005 119.475 119.600 -0.215 0.000 2.117 8 M HA 0.066 4.541 4.480 -0.008 0.000 0.262 8 M C 2.504 178.697 176.300 -0.179 0.000 1.065 8 M CA 1.188 56.331 55.300 -0.262 0.000 1.114 8 M CB -0.377 32.051 32.600 -0.288 0.000 1.361 8 M HN 0.180 nan 8.290 nan 0.000 0.408 9 I N 0.007 120.428 120.570 -0.247 0.000 2.252 9 I HA -0.269 3.896 4.170 -0.008 0.000 0.245 9 I C 2.412 178.458 176.117 -0.119 0.000 1.102 9 I CA 1.326 62.480 61.300 -0.244 0.000 1.385 9 I CB -0.466 37.330 38.000 -0.340 0.000 1.064 9 I HN 0.242 nan 8.210 nan 0.000 0.414 10 K N 0.051 120.391 120.400 -0.099 0.000 2.152 10 K HA -0.238 4.077 4.320 -0.008 0.000 0.206 10 K C 2.340 178.927 176.600 -0.022 0.000 1.048 10 K CA 1.532 57.790 56.287 -0.048 0.000 0.933 10 K CB -0.352 32.112 32.500 -0.061 0.000 0.721 10 K HN 0.450 nan 8.250 nan 0.000 0.447 11 c N 1.395 119.986 118.600 -0.015 0.000 2.413 11 c HA -0.106 4.459 4.570 -0.008 0.000 0.276 11 c C 2.188 176.277 174.090 -0.002 0.000 1.236 11 c CA 1.051 57.389 56.329 0.016 0.000 1.735 11 c CB -0.403 42.140 42.510 0.056 0.000 2.031 11 c HN 0.338 nan 8.230 nan 0.000 0.474 12 K N 0.328 120.712 120.400 -0.026 0.000 2.243 12 K HA 0.255 4.569 4.320 -0.008 0.000 0.201 12 K C 0.587 177.182 176.600 -0.009 0.000 1.051 12 K CA 0.933 57.206 56.287 -0.024 0.000 0.970 12 K CB -0.017 32.452 32.500 -0.052 0.000 0.755 12 K HN 0.554 nan 8.250 nan 0.000 0.465 13 I N 3.000 123.567 120.570 -0.004 0.000 2.698 13 I HA 0.109 4.274 4.170 -0.008 0.000 0.276 13 I C -1.933 174.194 176.117 0.017 0.000 1.166 13 I CA -1.385 59.929 61.300 0.023 0.000 1.101 13 I CB 1.988 40.030 38.000 0.070 0.000 1.305 13 I HN -0.196 nan 8.210 nan 0.000 0.526 14 P HA -0.086 nan 4.420 nan 0.000 0.230 14 P C 1.018 178.317 177.300 -0.002 0.000 1.158 14 P CA 0.886 63.987 63.100 0.001 0.000 0.769 14 P CB 0.254 31.955 31.700 0.001 0.000 0.807 15 S N -2.087 113.610 115.700 -0.004 0.000 2.605 15 S HA 0.144 4.609 4.470 -0.008 0.000 0.217 15 S C 0.868 175.452 174.600 -0.028 0.000 0.958 15 S CA -0.393 57.796 58.200 -0.018 0.000 0.919 15 S CB -0.541 62.643 63.200 -0.026 0.000 0.780 15 S HN 0.112 nan 8.310 nan 0.000 0.507 16 S N 1.255 116.950 115.700 -0.008 0.000 2.537 16 S HA 0.458 4.923 4.470 -0.008 0.000 0.301 16 S C -0.927 173.673 174.600 -0.001 0.000 1.092 16 S CA -0.562 57.634 58.200 -0.008 0.000 1.048 16 S CB 1.124 64.373 63.200 0.081 0.000 1.053 16 S HN 0.186 nan 8.310 nan 0.000 0.501 17 E N 4.055 124.243 120.200 -0.020 0.000 2.167 17 E HA 0.269 4.614 4.350 -0.008 0.000 0.247 17 E C -1.923 174.690 176.600 0.021 0.000 0.961 17 E CA -2.279 54.121 56.400 -0.000 0.000 0.797 17 E CB 1.191 30.890 29.700 -0.000 0.000 1.182 17 E HN 0.447 nan 8.360 nan 0.000 0.437 18 P HA -0.206 nan 4.420 nan 0.000 0.217 18 P C 1.254 178.639 177.300 0.141 0.000 1.158 18 P CA 1.130 64.351 63.100 0.201 0.000 0.887 18 P CB 0.258 31.993 31.700 0.059 0.000 0.792 19 L N -2.371 118.909 121.223 0.094 0.000 2.456 19 L HA -0.105 4.230 4.340 -0.008 0.000 0.224 19 L C 2.148 179.073 176.870 0.093 0.000 1.148 19 L CA 0.875 55.789 54.840 0.124 0.000 0.825 19 L CB -0.453 41.716 42.059 0.184 0.000 0.937 19 L HN 0.027 nan 8.230 nan 0.000 0.450 20 L N -1.766 119.486 121.223 0.048 0.000 2.445 20 L HA 0.058 4.393 4.340 -0.008 0.000 0.207 20 L C 1.777 178.621 176.870 -0.043 0.000 1.053 20 L CA 0.212 55.060 54.840 0.013 0.000 0.841 20 L CB -0.184 41.874 42.059 -0.001 0.000 1.074 20 L HN 0.087 nan 8.230 nan 0.000 0.479 21 D N 0.123 120.437 120.400 -0.144 0.000 2.194 21 D HA -0.057 4.578 4.640 -0.008 0.000 0.204 21 D C 1.437 177.433 176.300 -0.506 0.000 0.964 21 D CA 1.411 55.179 54.000 -0.388 0.000 0.846 21 D CB 0.223 40.597 40.800 -0.709 0.000 0.962 21 D HN 0.225 nan 8.370 nan 0.000 0.490 22 F N -0.030 119.907 119.950 -0.023 0.000 2.661 22 F HA 0.208 4.733 4.527 -0.004 0.000 0.306 22 F C 0.706 176.485 175.800 -0.034 0.000 1.094 22 F CA -0.715 57.205 58.000 -0.133 0.000 1.254 22 F CB 0.005 38.786 39.000 -0.366 0.000 1.040 22 F HN -0.277 nan 8.300 nan 0.000 0.562 23 N N 0.800 119.577 118.700 0.128 0.000 2.498 23 N HA 0.161 4.895 4.740 -0.008 0.000 0.287 23 N C -0.267 175.321 175.510 0.129 0.000 1.097 23 N CA -0.037 53.094 53.050 0.136 0.000 0.973 23 N CB 0.340 38.898 38.487 0.118 0.000 1.153 23 N HN 0.108 nan 8.380 nan 0.000 0.472 24 N N 0.635 119.412 118.700 0.127 0.000 2.746 24 N HA -0.268 4.467 4.740 -0.008 0.000 0.250 24 N C -1.917 173.666 175.510 0.122 0.000 1.055 24 N CA 0.618 53.726 53.050 0.097 0.000 0.699 24 N CB -1.442 37.084 38.487 0.065 0.000 0.919 24 N HN 0.496 nan 8.380 nan 0.000 0.548 25 Y N 0.245 120.544 120.300 -0.001 0.000 2.361 25 Y HA 0.590 5.134 4.550 -0.010 0.000 0.337 25 Y C 1.002 176.886 175.900 -0.026 0.000 0.965 25 Y CA 0.588 58.664 58.100 -0.041 0.000 1.091 25 Y CB 0.978 39.378 38.460 -0.100 0.000 1.182 25 Y HN 0.336 nan 8.280 nan 0.000 0.450 26 G N 2.840 111.473 108.800 -0.279 0.000 2.578 26 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.275 26 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.275 26 G C 0.682 175.541 174.900 -0.068 0.000 1.271 26 G CA 0.036 45.025 45.100 -0.184 0.000 0.941 26 G HN 0.936 nan 8.290 nan 0.000 0.564 27 c N -1.173 117.401 118.600 -0.044 0.000 2.563 27 c HA 0.394 4.959 4.570 -0.008 0.000 0.268 27 c C 1.998 175.918 174.090 -0.283 0.000 1.365 27 c CA 1.352 57.582 56.329 -0.166 0.000 1.754 27 c CB -1.197 41.170 42.510 -0.238 0.000 1.932 27 c HN 0.498 nan 8.230 nan 0.000 0.536 28 Y N -1.385 118.953 120.300 0.065 0.000 2.526 28 Y HA 0.224 4.768 4.550 -0.009 0.000 0.265 28 Y C 1.543 177.521 175.900 0.130 0.000 1.092 28 Y CA -0.255 57.901 58.100 0.094 0.000 1.277 28 Y CB -0.233 38.284 38.460 0.095 0.000 1.228 28 Y HN 0.058 nan 8.280 nan 0.000 0.507 29 c N 2.650 121.423 118.600 0.288 0.000 2.595 29 c HA 0.600 5.165 4.570 -0.008 0.000 0.374 29 c C 1.134 175.342 174.090 0.198 0.000 1.250 29 c CA 0.474 56.949 56.329 0.245 0.000 1.595 29 c CB -1.720 40.918 42.510 0.214 0.000 2.257 29 c HN 0.767 nan 8.230 nan 0.000 0.568 30 G N 3.102 112.022 108.800 0.200 0.000 2.298 30 G HA2 0.093 4.048 3.960 -0.008 0.000 0.309 30 G HA3 0.093 4.048 3.960 -0.008 0.000 0.309 30 G C -1.080 173.905 174.900 0.142 0.000 1.279 30 G CA -1.061 44.135 45.100 0.160 0.000 1.042 30 G HN 0.391 nan 8.290 nan 0.000 0.480 31 L N 2.312 123.597 121.223 0.102 0.000 2.578 31 L HA 0.439 4.774 4.340 -0.008 0.000 0.279 31 L C 1.996 178.902 176.870 0.060 0.000 1.227 31 L CA 2.490 57.378 54.840 0.079 0.000 0.900 31 L CB -0.200 41.888 42.059 0.050 0.000 1.144 31 L HN 2.591 nan 8.230 nan 0.000 0.496 32 G N 3.639 112.481 108.800 0.070 0.000 2.574 32 G HA2 0.123 4.078 3.960 -0.008 0.000 0.282 32 G HA3 0.123 4.078 3.960 -0.008 0.000 0.282 32 G C 0.232 175.146 174.900 0.023 0.000 1.257 32 G CA 0.083 45.212 45.100 0.049 0.000 0.956 32 G HN 1.965 nan 8.290 nan 0.000 0.560 33 G N -2.618 106.123 108.800 -0.098 0.000 2.542 33 G HA2 0.641 4.595 3.960 -0.008 0.000 0.391 33 G HA3 0.641 4.595 3.960 -0.008 0.000 0.391 33 G C -0.494 174.127 174.900 -0.464 0.000 1.551 33 G CA 0.856 45.713 45.100 -0.405 0.000 0.946 33 G HN 2.783 nan 8.290 nan 0.000 0.662 34 S N 0.477 115.775 115.700 -0.670 0.000 2.588 34 S HA 1.076 5.541 4.470 -0.008 0.000 0.269 34 S C 0.545 174.973 174.600 -0.286 0.000 1.157 34 S CA 0.328 58.352 58.200 -0.295 0.000 0.824 34 S CB 1.546 64.678 63.200 -0.113 0.000 1.126 34 S HN 3.038 nan 8.310 nan 0.000 0.464 35 G N 0.487 109.280 108.800 -0.012 0.000 2.587 35 G HA2 0.058 4.013 3.960 -0.008 0.000 0.212 35 G HA3 0.058 4.013 3.960 -0.008 0.000 0.212 35 G C -0.476 174.534 174.900 0.184 0.000 1.327 35 G CA -0.349 44.774 45.100 0.038 0.000 0.898 35 G HN 1.414 nan 8.290 nan 0.000 0.551 36 T N 3.486 118.117 114.554 0.128 0.000 2.771 36 T HA 0.572 4.917 4.350 -0.008 0.000 0.291 36 T C -2.166 172.640 174.700 0.177 0.000 0.954 36 T CA -0.355 61.831 62.100 0.143 0.000 1.045 36 T CB 1.473 70.379 68.868 0.063 0.000 0.917 36 T HN 0.484 nan 8.240 nan 0.000 0.484 37 P HA 0.016 nan 4.420 nan 0.000 0.264 37 P C 1.171 178.499 177.300 0.046 0.000 1.193 37 P CA -0.223 62.985 63.100 0.179 0.000 0.763 37 P CB 0.477 32.213 31.700 0.060 0.000 0.810 38 V N 0.003 119.892 119.914 -0.042 0.000 2.719 38 V HA -0.001 4.114 4.120 -0.008 0.000 0.252 38 V C 0.468 176.474 176.094 -0.147 0.000 1.065 38 V CA 1.560 63.734 62.300 -0.209 0.000 1.086 38 V CB -1.066 30.417 31.823 -0.566 0.000 0.700 38 V HN 0.589 nan 8.190 nan 0.000 0.467 39 D N -2.845 117.538 120.400 -0.029 0.000 2.768 39 D HA 0.202 4.837 4.640 -0.008 0.000 0.327 39 D C 0.216 176.569 176.300 0.089 0.000 1.302 39 D CA -0.238 53.808 54.000 0.077 0.000 0.897 39 D CB 0.067 40.982 40.800 0.192 0.000 1.420 39 D HN -0.146 nan 8.370 nan 0.000 0.494 40 D N -0.455 120.000 120.400 0.092 0.000 2.178 40 D HA -0.067 4.568 4.640 -0.008 0.000 0.201 40 D C 1.806 178.152 176.300 0.076 0.000 0.980 40 D CA 0.613 54.656 54.000 0.071 0.000 0.842 40 D CB 0.174 41.012 40.800 0.062 0.000 0.948 40 D HN 0.279 nan 8.370 nan 0.000 0.472 41 L N 0.684 121.953 121.223 0.077 0.000 2.056 41 L HA -0.182 4.153 4.340 -0.008 0.000 0.207 41 L C 2.013 178.916 176.870 0.056 0.000 1.078 41 L CA 1.359 56.200 54.840 0.001 0.000 0.749 41 L CB -0.060 41.863 42.059 -0.226 0.000 0.901 41 L HN -0.116 nan 8.230 nan 0.000 0.433 42 D N -0.118 120.376 120.400 0.157 0.000 2.144 42 D HA -0.235 4.400 4.640 -0.008 0.000 0.199 42 D C 2.238 178.605 176.300 0.111 0.000 0.984 42 D CA 1.021 55.144 54.000 0.204 0.000 0.834 42 D CB 0.124 41.045 40.800 0.203 0.000 0.955 42 D HN 0.058 nan 8.370 nan 0.000 0.465 43 R N -0.569 119.963 120.500 0.053 0.000 2.096 43 R HA -0.083 4.251 4.340 -0.008 0.000 0.235 43 R C 2.436 178.735 176.300 -0.002 0.000 1.127 43 R CA 1.330 57.415 56.100 -0.025 0.000 0.968 43 R CB -0.540 29.756 30.300 -0.007 0.000 0.861 43 R HN 0.243 nan 8.270 nan 0.000 0.440 44 c N -1.018 117.633 118.600 0.085 0.000 2.413 44 c HA -0.154 4.411 4.570 -0.008 0.000 0.276 44 c C 2.793 176.995 174.090 0.186 0.000 1.248 44 c CA 0.621 57.035 56.329 0.142 0.000 1.742 44 c CB -0.983 41.718 42.510 0.319 0.000 2.017 44 c HN 0.665 nan 8.230 nan 0.000 0.481 45 c N -0.220 118.531 118.600 0.252 0.000 2.440 45 c HA -0.133 4.432 4.570 -0.008 0.000 0.278 45 c C 2.782 176.958 174.090 0.143 0.000 1.295 45 c CA 1.134 57.632 56.329 0.282 0.000 1.738 45 c CB -1.552 41.146 42.510 0.313 0.000 1.987 45 c HN 0.700 nan 8.230 nan 0.000 0.492 46 Q N 0.808 120.548 119.800 -0.101 0.000 2.050 46 Q HA -0.208 4.127 4.340 -0.008 0.000 0.202 46 Q C 2.029 177.917 176.000 -0.187 0.000 0.980 46 Q CA 2.355 57.876 55.803 -0.469 0.000 0.840 46 Q CB -0.266 27.889 28.738 -0.971 0.000 0.898 46 Q HN 0.620 nan 8.270 nan 0.000 0.424 47 T N 0.540 115.028 114.554 -0.110 0.000 2.720 47 T HA -0.223 4.122 4.350 -0.008 0.000 0.268 47 T C 1.586 176.264 174.700 -0.037 0.000 1.037 47 T CA 1.484 63.546 62.100 -0.063 0.000 1.144 47 T CB -0.536 68.304 68.868 -0.048 0.000 0.864 47 T HN 0.468 nan 8.240 nan 0.000 0.444 48 H N 1.149 120.151 119.070 -0.113 0.000 2.293 48 H HA -0.119 4.432 4.556 -0.008 0.000 0.300 48 H C 1.853 177.063 175.328 -0.197 0.000 1.082 48 H CA 1.821 57.746 56.048 -0.206 0.000 1.308 48 H CB -0.124 29.505 29.762 -0.221 0.000 1.375 48 H HN 0.231 nan 8.280 nan 0.000 0.495 49 D N 0.380 120.733 120.400 -0.078 0.000 2.116 49 D HA -0.153 4.482 4.640 -0.008 0.000 0.193 49 D C 2.003 178.299 176.300 -0.006 0.000 0.998 49 D CA 0.895 54.881 54.000 -0.024 0.000 0.836 49 D CB -0.434 40.461 40.800 0.157 0.000 0.951 49 D HN 0.389 nan 8.370 nan 0.000 0.449 50 N N -0.074 118.622 118.700 -0.007 0.000 2.166 50 N HA -0.131 4.604 4.740 -0.008 0.000 0.186 50 N C 1.931 177.470 175.510 0.049 0.000 1.019 50 N CA 0.494 53.556 53.050 0.020 0.000 0.856 50 N CB -0.795 37.690 38.487 -0.003 0.000 0.993 50 N HN 0.244 nan 8.380 nan 0.000 0.426 51 c N 0.209 118.822 118.600 0.021 0.000 2.429 51 c HA -0.043 4.522 4.570 -0.008 0.000 0.277 51 c C 2.495 176.761 174.090 0.293 0.000 1.262 51 c CA 0.286 56.689 56.329 0.123 0.000 1.733 51 c CB -1.443 41.052 42.510 -0.026 0.000 2.010 51 c HN 0.252 nan 8.230 nan 0.000 0.483 52 F N 1.445 121.298 119.950 -0.162 0.000 2.186 52 F HA -0.006 4.517 4.527 -0.007 0.000 0.299 52 F C 2.371 178.109 175.800 -0.103 0.000 1.090 52 F CA 1.351 59.254 58.000 -0.162 0.000 1.307 52 F CB -0.892 37.962 39.000 -0.244 0.000 1.019 52 F HN 0.282 nan 8.300 nan 0.000 0.489 53 K N -0.393 120.087 120.400 0.133 0.000 2.063 53 K HA -0.251 4.064 4.320 -0.008 0.000 0.208 53 K C 2.087 178.686 176.600 -0.002 0.000 1.048 53 K CA 1.564 57.889 56.287 0.063 0.000 0.928 53 K CB -0.264 32.278 32.500 0.070 0.000 0.713 53 K HN 0.114 nan 8.250 nan 0.000 0.442 54 Q N 0.864 120.672 119.800 0.013 0.000 2.119 54 Q HA -0.066 4.268 4.340 -0.008 0.000 0.201 54 Q C 1.815 177.648 176.000 -0.279 0.000 0.972 54 Q CA 1.775 57.537 55.803 -0.067 0.000 0.847 54 Q CB -0.265 28.505 28.738 0.053 0.000 0.903 54 Q HN 0.289 nan 8.270 nan 0.000 0.433 55 A N 0.569 123.219 122.820 -0.282 0.000 1.908 55 A HA -0.251 4.064 4.320 -0.008 0.000 0.218 55 A C 1.965 179.338 177.584 -0.353 0.000 1.181 55 A CA 1.958 53.704 52.037 -0.486 0.000 0.627 55 A CB -0.512 18.321 19.000 -0.278 0.000 0.818 55 A HN 0.431 nan 8.150 nan 0.000 0.445 56 K N -0.221 120.035 120.400 -0.241 0.000 2.209 56 K HA -0.118 4.197 4.320 -0.008 0.000 0.204 56 K C 1.726 178.233 176.600 -0.154 0.000 1.048 56 K CA 1.614 57.792 56.287 -0.181 0.000 0.940 56 K CB -0.097 32.335 32.500 -0.113 0.000 0.729 56 K HN 0.458 nan 8.250 nan 0.000 0.451 57 K N 0.023 120.323 120.400 -0.166 0.000 2.418 57 K HA 0.041 4.356 4.320 -0.008 0.000 0.195 57 K C -0.262 176.237 176.600 -0.167 0.000 1.035 57 K CA -0.000 56.204 56.287 -0.138 0.000 1.003 57 K CB 0.215 32.648 32.500 -0.111 0.000 0.793 57 K HN -0.075 nan 8.250 nan 0.000 0.494 58 L N 2.117 123.193 121.223 -0.246 0.000 2.477 58 L HA -0.051 4.283 4.340 -0.008 0.000 0.272 58 L C 1.174 177.942 176.870 -0.169 0.000 1.157 58 L CA 0.603 55.291 54.840 -0.253 0.000 0.889 58 L CB 0.626 42.449 42.059 -0.394 0.000 1.158 58 L HN 0.069 nan 8.230 nan 0.000 0.473 59 D N 0.892 121.216 120.400 -0.126 0.000 2.133 59 D HA -0.205 4.430 4.640 -0.008 0.000 0.195 59 D C 1.921 178.171 176.300 -0.084 0.000 0.997 59 D CA 1.787 55.733 54.000 -0.089 0.000 0.840 59 D CB 0.431 41.190 40.800 -0.068 0.000 0.947 59 D HN 0.697 nan 8.370 nan 0.000 0.452 60 S N -1.169 114.475 115.700 -0.092 0.000 2.419 60 S HA -0.181 4.284 4.470 -0.008 0.000 0.235 60 S C 2.419 176.971 174.600 -0.080 0.000 1.019 60 S CA 1.138 59.294 58.200 -0.074 0.000 0.982 60 S CB -0.849 62.311 63.200 -0.066 0.000 0.789 60 S HN 0.402 nan 8.310 nan 0.000 0.490 61 c N 1.672 120.203 118.600 -0.116 0.000 2.505 61 c HA 0.214 4.779 4.570 -0.008 0.000 0.279 61 c C 2.748 176.783 174.090 -0.091 0.000 1.316 61 c CA 0.271 56.529 56.329 -0.117 0.000 1.720 61 c CB -0.795 41.610 42.510 -0.175 0.000 2.050 61 c HN 0.621 nan 8.230 nan 0.000 0.493 62 K N 0.900 121.246 120.400 -0.089 0.000 2.057 62 K HA -0.084 4.231 4.320 -0.008 0.000 0.207 62 K C 0.854 177.425 176.600 -0.047 0.000 1.049 62 K CA 1.061 57.309 56.287 -0.065 0.000 0.931 62 K CB -0.231 32.232 32.500 -0.061 0.000 0.714 62 K HN 0.272 nan 8.250 nan 0.000 0.440 63 V N 2.599 122.485 119.914 -0.046 0.000 2.248 63 V HA -0.001 4.114 4.120 -0.008 0.000 0.309 63 V C 0.360 176.438 176.094 -0.027 0.000 1.722 63 V CA 0.615 62.895 62.300 -0.033 0.000 1.693 63 V CB -0.318 31.487 31.823 -0.031 0.000 1.470 63 V HN 0.297 nan 8.190 nan 0.000 0.518 64 L N 1.616 122.823 121.223 -0.026 0.000 4.496 64 L HA 0.083 4.418 4.340 -0.008 0.000 0.483 64 L C 1.234 178.094 176.870 -0.017 0.000 0.838 64 L CA 1.450 56.279 54.840 -0.018 0.000 2.078 64 L CB 0.091 42.138 42.059 -0.019 0.000 2.403 64 L HN 0.151 nan 8.230 nan 0.000 0.565 65 V N -0.690 119.208 119.914 -0.027 0.000 1.622 65 V HA -0.370 3.744 4.120 -0.008 0.000 0.058 65 V C 0.422 176.503 176.094 -0.021 0.000 1.153 65 V CA 1.874 64.159 62.300 -0.024 0.000 1.954 65 V CB -2.145 29.671 31.823 -0.011 0.000 1.657 65 V HN 0.587 nan 8.190 nan 0.000 0.864 66 D N 1.293 121.682 120.400 -0.019 0.000 2.344 66 D HA 0.411 5.046 4.640 -0.008 0.000 0.244 66 D C 0.653 176.922 176.300 -0.051 0.000 1.134 66 D CA 0.131 54.125 54.000 -0.009 0.000 0.930 66 D CB 0.309 41.114 40.800 0.009 0.000 1.175 66 D HN 0.656 nan 8.370 nan 0.000 0.437 67 N N 1.475 120.146 118.700 -0.049 0.000 2.418 67 N HA 0.130 4.864 4.740 -0.008 0.000 0.283 67 N C -1.938 173.356 175.510 -0.360 0.000 1.267 67 N CA -1.258 51.680 53.050 -0.187 0.000 0.975 67 N CB 0.156 38.570 38.487 -0.121 0.000 1.167 67 N HN 0.113 nan 8.380 nan 0.000 0.581 68 P HA -0.061 nan 4.420 nan 0.000 0.221 68 P C 0.533 177.450 177.300 -0.638 0.000 1.150 68 P CA 1.254 63.776 63.100 -0.964 0.000 0.800 68 P CB -0.008 30.834 31.700 -1.428 0.000 0.787 69 Y N -1.396 118.873 120.300 -0.052 0.000 2.365 69 Y HA 0.005 4.550 4.550 -0.009 0.000 0.293 69 Y C 2.177 178.127 175.900 0.084 0.000 1.119 69 Y CA 1.104 59.260 58.100 0.093 0.000 1.203 69 Y CB -1.783 36.746 38.460 0.115 0.000 1.026 69 Y HN -0.081 nan 8.280 nan 0.000 0.549 70 T N -1.668 112.966 114.554 0.134 0.000 3.034 70 T HA 0.014 4.358 4.350 -0.008 0.000 0.248 70 T C 0.569 175.310 174.700 0.068 0.000 1.040 70 T CA -0.131 62.034 62.100 0.108 0.000 1.107 70 T CB -0.437 68.483 68.868 0.088 0.000 0.932 70 T HN 0.037 nan 8.240 nan 0.000 0.474 71 N N 3.055 121.764 118.700 0.015 0.000 2.411 71 N HA 0.080 4.815 4.740 -0.008 0.000 0.282 71 N C 0.037 175.634 175.510 0.145 0.000 1.322 71 N CA -0.012 53.061 53.050 0.038 0.000 0.943 71 N CB 0.095 38.566 38.487 -0.026 0.000 1.266 71 N HN 0.136 nan 8.380 nan 0.000 0.486 72 N N 1.826 120.603 118.700 0.128 0.000 2.285 72 N HA 0.457 5.191 4.740 -0.008 0.000 0.262 72 N C -0.624 175.041 175.510 0.258 0.000 1.299 72 N CA 0.160 53.267 53.050 0.096 0.000 0.930 72 N CB 0.294 38.797 38.487 0.027 0.000 1.157 72 N HN 0.408 nan 8.380 nan 0.000 0.532 73 F N -4.119 115.885 119.950 0.090 0.000 3.032 73 F HA 0.445 4.966 4.527 -0.009 0.000 0.331 73 F C -1.443 174.435 175.800 0.131 0.000 1.125 73 F CA -1.143 56.912 58.000 0.092 0.000 0.873 73 F CB 0.327 39.378 39.000 0.085 0.000 1.374 73 F HN 0.161 nan 8.300 nan 0.000 0.452 74 S N 0.375 116.310 115.700 0.391 0.000 2.536 74 S HA 0.852 5.317 4.470 -0.008 0.000 0.298 74 S C -1.727 173.130 174.600 0.429 0.000 1.083 74 S CA -0.634 57.703 58.200 0.228 0.000 0.995 74 S CB 1.945 65.199 63.200 0.089 0.000 1.058 74 S HN 1.137 nan 8.310 nan 0.000 0.488 75 Y N -1.105 119.307 120.300 0.187 0.000 2.656 75 Y HA 0.804 5.349 4.550 -0.008 0.000 0.334 75 Y C -0.886 175.066 175.900 0.087 0.000 1.179 75 Y CA -1.201 57.001 58.100 0.170 0.000 1.050 75 Y CB 0.672 39.289 38.460 0.262 0.000 1.308 75 Y HN 0.653 nan 8.280 nan 0.000 0.456 76 S N 0.666 116.348 115.700 -0.029 0.000 2.548 76 S HA 0.664 5.129 4.470 -0.008 0.000 0.286 76 S C -1.530 173.122 174.600 0.087 0.000 1.098 76 S CA -0.690 57.444 58.200 -0.110 0.000 0.930 76 S CB 1.494 64.663 63.200 -0.052 0.000 1.070 76 S HN 1.342 nan 8.310 nan 0.000 0.480 77 c N 2.564 121.193 118.600 0.048 0.000 2.301 77 c HA 0.818 5.383 4.570 -0.008 0.000 0.323 77 c C -0.192 173.924 174.090 0.042 0.000 1.265 77 c CA -0.004 56.386 56.329 0.101 0.000 1.503 77 c CB -0.128 42.465 42.510 0.138 0.000 2.195 77 c HN 0.899 nan 8.230 nan 0.000 0.477 78 S N 5.438 121.162 115.700 0.039 0.000 2.561 78 S HA 0.414 4.879 4.470 -0.008 0.000 0.303 78 S C -0.223 174.389 174.600 0.020 0.000 1.110 78 S CA -0.507 57.705 58.200 0.021 0.000 1.034 78 S CB 0.846 64.056 63.200 0.016 0.000 1.010 78 S HN 1.013 nan 8.310 nan 0.000 0.482 79 N N 4.275 122.984 118.700 0.014 0.000 2.885 79 N HA -0.275 4.460 4.740 -0.008 0.000 0.290 79 N C -0.579 174.938 175.510 0.012 0.000 1.013 79 N CA 0.772 53.829 53.050 0.011 0.000 0.851 79 N CB -1.238 37.254 38.487 0.007 0.000 0.945 79 N HN 0.760 nan 8.380 nan 0.000 0.600 80 N N -2.556 116.153 118.700 0.016 0.000 2.782 80 N HA -0.198 4.537 4.740 -0.008 0.000 0.251 80 N C -0.617 174.900 175.510 0.012 0.000 1.101 80 N CA 1.620 54.678 53.050 0.013 0.000 0.764 80 N CB -0.842 37.649 38.487 0.006 0.000 1.122 80 N HN 0.820 nan 8.380 nan 0.000 0.561 81 E N 0.289 120.502 120.200 0.022 0.000 2.266 81 E HA 0.664 5.009 4.350 -0.008 0.000 0.268 81 E C -0.620 176.009 176.600 0.047 0.000 0.879 81 E CA -0.606 55.807 56.400 0.021 0.000 0.762 81 E CB 1.281 30.989 29.700 0.014 0.000 1.199 81 E HN 0.222 nan 8.360 nan 0.000 0.422 82 I N 2.144 122.743 120.570 0.047 0.000 2.392 82 I HA 0.426 4.591 4.170 -0.008 0.000 0.295 82 I C -0.287 175.883 176.117 0.088 0.000 0.985 82 I CA -0.479 60.880 61.300 0.099 0.000 1.221 82 I CB 2.058 40.089 38.000 0.051 0.000 1.366 82 I HN 0.324 nan 8.210 nan 0.000 0.467 83 T N 4.167 118.804 114.554 0.137 0.000 2.847 83 T HA 0.281 4.626 4.350 -0.008 0.000 0.291 83 T C -0.516 174.273 174.700 0.148 0.000 0.998 83 T CA -0.391 61.767 62.100 0.097 0.000 0.967 83 T CB 0.802 69.708 68.868 0.064 0.000 0.954 83 T HN 0.492 nan 8.240 nan 0.000 0.441 84 c N 3.222 121.885 118.600 0.106 0.000 2.593 84 c HA 0.395 4.960 4.570 -0.008 0.000 0.409 84 c C 1.340 175.488 174.090 0.097 0.000 1.304 84 c CA -0.414 55.990 56.329 0.126 0.000 2.007 84 c CB -0.363 42.155 42.510 0.013 0.000 2.614 84 c HN 0.908 nan 8.230 nan 0.000 0.585 85 S N 2.149 117.925 115.700 0.127 0.000 2.549 85 S HA 0.053 4.518 4.470 -0.008 0.000 0.283 85 S C 1.303 175.937 174.600 0.058 0.000 1.320 85 S CA -0.253 57.996 58.200 0.082 0.000 1.058 85 S CB 0.967 64.219 63.200 0.087 0.000 0.882 85 S HN 0.978 nan 8.310 nan 0.000 0.498 86 S N 1.718 117.441 115.700 0.038 0.000 2.469 86 S HA -0.157 4.308 4.470 -0.008 0.000 0.238 86 S C 1.454 176.072 174.600 0.030 0.000 0.998 86 S CA 0.871 59.087 58.200 0.026 0.000 0.957 86 S CB -0.313 62.898 63.200 0.018 0.000 0.764 86 S HN 0.850 nan 8.310 nan 0.000 0.514 87 E N 1.951 122.173 120.200 0.037 0.000 2.274 87 E HA -0.059 4.286 4.350 -0.008 0.000 0.194 87 E C -0.074 176.554 176.600 0.047 0.000 0.996 87 E CA -0.019 56.403 56.400 0.037 0.000 0.840 87 E CB -0.276 29.446 29.700 0.036 0.000 0.772 87 E HN 0.669 nan 8.360 nan 0.000 0.491 88 N N 2.314 121.052 118.700 0.062 0.000 2.412 88 N HA -0.070 4.665 4.740 -0.008 0.000 0.258 88 N C -0.218 175.319 175.510 0.046 0.000 1.236 88 N CA -0.124 52.969 53.050 0.073 0.000 0.882 88 N CB 0.331 38.867 38.487 0.082 0.000 1.066 88 N HN 0.276 nan 8.380 nan 0.000 0.465 89 N N 1.491 120.218 118.700 0.044 0.000 2.354 89 N HA 0.145 4.880 4.740 -0.008 0.000 0.246 89 N C 0.828 176.353 175.510 0.025 0.000 1.285 89 N CA -0.307 52.760 53.050 0.028 0.000 0.925 89 N CB 0.335 38.834 38.487 0.021 0.000 1.174 89 N HN 0.469 nan 8.380 nan 0.000 0.478 90 A N -0.174 122.656 122.820 0.017 0.000 1.927 90 A HA -0.249 4.066 4.320 -0.008 0.000 0.220 90 A C 2.451 180.055 177.584 0.033 0.000 1.185 90 A CA 1.943 53.993 52.037 0.023 0.000 0.639 90 A CB -1.412 17.593 19.000 0.009 0.000 0.820 90 A HN 0.845 nan 8.150 nan 0.000 0.451 91 c N -0.454 118.149 118.600 0.005 0.000 2.462 91 c HA -0.070 4.495 4.570 -0.008 0.000 0.278 91 c C 2.582 176.680 174.090 0.014 0.000 1.253 91 c CA 1.471 57.793 56.329 -0.012 0.000 1.713 91 c CB -1.364 41.117 42.510 -0.049 0.000 2.049 91 c HN 0.718 nan 8.230 nan 0.000 0.477 92 E N 0.736 120.951 120.200 0.025 0.000 2.118 92 E HA -0.183 4.162 4.350 -0.008 0.000 0.195 92 E C 2.336 178.916 176.600 -0.033 0.000 0.992 92 E CA 1.487 57.918 56.400 0.051 0.000 0.804 92 E CB -0.272 29.504 29.700 0.127 0.000 0.741 92 E HN 0.763 nan 8.360 nan 0.000 0.458 93 A N 0.823 123.637 122.820 -0.010 0.000 1.898 93 A HA -0.167 4.148 4.320 -0.008 0.000 0.216 93 A C 1.970 179.497 177.584 -0.095 0.000 1.181 93 A CA 0.967 52.973 52.037 -0.052 0.000 0.620 93 A CB -0.682 18.314 19.000 -0.008 0.000 0.819 93 A HN 0.305 nan 8.150 nan 0.000 0.442 94 F N 0.538 120.398 119.950 -0.150 0.000 2.075 94 F HA -0.168 4.354 4.527 -0.008 0.000 0.297 94 F C 2.003 177.672 175.800 -0.218 0.000 1.113 94 F CA 1.899 59.804 58.000 -0.158 0.000 1.218 94 F CB -0.224 38.691 39.000 -0.141 0.000 0.984 94 F HN 0.171 nan 8.300 nan 0.000 0.472 95 I N -0.942 119.596 120.570 -0.054 0.000 2.226 95 I HA -0.353 3.812 4.170 -0.008 0.000 0.245 95 I C 2.760 178.583 176.117 -0.490 0.000 1.100 95 I CA 1.229 62.378 61.300 -0.252 0.000 1.374 95 I CB -0.626 37.191 38.000 -0.304 0.000 1.057 95 I HN 0.373 nan 8.210 nan 0.000 0.413 96 c N 0.949 119.106 118.600 -0.737 0.000 2.425 96 c HA -0.175 4.390 4.570 -0.008 0.000 0.277 96 c C 2.666 176.459 174.090 -0.495 0.000 1.280 96 c CA 1.757 57.501 56.329 -0.976 0.000 1.744 96 c CB -1.338 40.713 42.510 -0.764 0.000 1.989 96 c HN 0.560 nan 8.230 nan 0.000 0.491 97 N N -0.516 117.947 118.700 -0.396 0.000 2.216 97 N HA -0.084 4.651 4.740 -0.008 0.000 0.183 97 N C 1.710 177.022 175.510 -0.330 0.000 1.017 97 N CA 2.008 54.856 53.050 -0.337 0.000 0.861 97 N CB -0.442 37.824 38.487 -0.369 0.000 0.986 97 N HN 0.589 nan 8.380 nan 0.000 0.428 98 c N 0.380 118.766 118.600 -0.356 0.000 2.413 98 c HA -0.016 4.549 4.570 -0.008 0.000 0.276 98 c C 2.386 176.389 174.090 -0.145 0.000 1.236 98 c CA 0.574 56.770 56.329 -0.221 0.000 1.735 98 c CB -1.367 41.126 42.510 -0.028 0.000 2.031 98 c HN 0.551 nan 8.230 nan 0.000 0.474 99 N N 0.423 119.010 118.700 -0.189 0.000 2.142 99 N HA -0.106 4.629 4.740 -0.008 0.000 0.186 99 N C 1.874 177.308 175.510 -0.126 0.000 1.023 99 N CA 0.978 53.863 53.050 -0.275 0.000 0.852 99 N CB -0.599 37.773 38.487 -0.192 0.000 0.998 99 N HN 0.560 nan 8.380 nan 0.000 0.424 100 R N 0.878 121.275 120.500 -0.172 0.000 2.081 100 R HA -0.038 4.297 4.340 -0.008 0.000 0.235 100 R C 1.449 177.654 176.300 -0.158 0.000 1.131 100 R CA 1.305 57.316 56.100 -0.148 0.000 0.960 100 R CB -0.054 30.160 30.300 -0.144 0.000 0.856 100 R HN 0.141 nan 8.270 nan 0.000 0.436 101 N N 0.545 119.142 118.700 -0.171 0.000 2.104 101 N HA -0.152 4.583 4.740 -0.008 0.000 0.190 101 N C 1.556 176.941 175.510 -0.208 0.000 1.024 101 N CA 1.686 54.637 53.050 -0.166 0.000 0.853 101 N CB -0.411 37.980 38.487 -0.160 0.000 1.008 101 N HN 0.359 nan 8.380 nan 0.000 0.424 102 A N 0.705 123.370 122.820 -0.259 0.000 1.898 102 A HA 0.074 4.389 4.320 -0.008 0.000 0.216 102 A C 2.344 179.412 177.584 -0.859 0.000 1.181 102 A CA 1.819 53.549 52.037 -0.512 0.000 0.620 102 A CB -0.866 17.824 19.000 -0.517 0.000 0.819 102 A HN 0.308 nan 8.150 nan 0.000 0.442 103 A N 0.125 122.620 122.820 -0.542 0.000 1.883 103 A HA -0.132 4.183 4.320 -0.008 0.000 0.217 103 A C 2.132 179.535 177.584 -0.301 0.000 1.186 103 A CA 1.639 53.391 52.037 -0.475 0.000 0.624 103 A CB -0.654 18.195 19.000 -0.251 0.000 0.822 103 A HN 0.499 nan 8.150 nan 0.000 0.444 104 I N -1.052 119.390 120.570 -0.213 0.000 2.179 104 I HA -0.308 3.857 4.170 -0.008 0.000 0.242 104 I C 2.711 178.765 176.117 -0.104 0.000 1.088 104 I CA 1.279 62.504 61.300 -0.126 0.000 1.357 104 I CB -0.474 37.466 38.000 -0.099 0.000 1.051 104 I HN 0.554 nan 8.210 nan 0.000 0.409 105 c N 0.923 119.436 118.600 -0.145 0.000 2.413 105 c HA -0.230 4.334 4.570 -0.008 0.000 0.276 105 c C 2.851 176.980 174.090 0.066 0.000 1.236 105 c CA 0.766 57.060 56.329 -0.058 0.000 1.735 105 c CB -1.072 41.391 42.510 -0.078 0.000 2.031 105 c HN 0.432 nan 8.230 nan 0.000 0.474 106 F N 2.157 121.992 119.950 -0.192 0.000 2.126 106 F HA -0.104 4.420 4.527 -0.005 0.000 0.299 106 F C 2.893 178.599 175.800 -0.156 0.000 1.096 106 F CA 1.828 59.659 58.000 -0.281 0.000 1.255 106 F CB -1.637 36.984 39.000 -0.633 0.000 0.997 106 F HN 0.418 nan 8.300 nan 0.000 0.479 107 S N -0.714 115.025 115.700 0.064 0.000 2.481 107 S HA -0.120 4.345 4.470 -0.008 0.000 0.231 107 S C 1.564 176.191 174.600 0.045 0.000 0.996 107 S CA 0.746 58.972 58.200 0.044 0.000 0.942 107 S CB -0.271 62.931 63.200 0.004 0.000 0.768 107 S HN 0.201 nan 8.310 nan 0.000 0.520 108 K N 1.077 121.502 120.400 0.043 0.000 2.358 108 K HA 0.326 4.640 4.320 -0.008 0.000 0.197 108 K C 0.087 176.717 176.600 0.050 0.000 1.025 108 K CA 0.072 56.381 56.287 0.036 0.000 1.104 108 K CB 1.140 33.651 32.500 0.018 0.000 0.855 108 K HN 0.532 nan 8.250 nan 0.000 0.531 109 V N -2.159 117.798 119.914 0.072 0.000 3.001 109 V HA 0.679 4.794 4.120 -0.008 0.000 0.314 109 V C -2.694 173.459 176.094 0.097 0.000 1.099 109 V CA -2.775 59.571 62.300 0.076 0.000 0.989 109 V CB 1.526 33.395 31.823 0.076 0.000 1.040 109 V HN -0.176 nan 8.190 nan 0.000 0.434 110 P HA 0.308 nan 4.420 nan 0.000 0.271 110 P C -1.654 175.745 177.300 0.164 0.000 1.218 110 P CA 0.147 63.321 63.100 0.123 0.000 0.780 110 P CB 0.111 31.872 31.700 0.101 0.000 0.901 111 Y N 2.238 122.572 120.300 0.057 0.000 2.369 111 Y HA 0.336 4.878 4.550 -0.014 0.000 0.337 111 Y C -0.427 175.549 175.900 0.127 0.000 0.961 111 Y CA -0.623 57.512 58.100 0.058 0.000 1.186 111 Y CB 0.421 38.869 38.460 -0.020 0.000 1.139 111 Y HN 0.322 nan 8.280 nan 0.000 0.494 112 N N 6.199 124.977 118.700 0.131 0.000 2.527 112 N HA 0.133 4.868 4.740 -0.008 0.000 0.236 112 N C 0.603 176.087 175.510 -0.042 0.000 0.999 112 N CA -0.563 52.513 53.050 0.043 0.000 0.935 112 N CB 0.974 39.414 38.487 -0.079 0.000 1.132 112 N HN 0.668 nan 8.380 nan 0.000 0.511 113 K N 2.163 122.626 120.400 0.104 0.000 2.160 113 K HA -0.256 4.059 4.320 -0.008 0.000 0.206 113 K C 1.204 177.746 176.600 -0.096 0.000 1.047 113 K CA 1.194 57.544 56.287 0.105 0.000 0.930 113 K CB -0.017 32.571 32.500 0.146 0.000 0.720 113 K HN 0.555 nan 8.250 nan 0.000 0.450 114 E N 1.595 121.662 120.200 -0.222 0.000 2.463 114 E HA -0.219 4.126 4.350 -0.008 0.000 0.201 114 E C 0.620 177.045 176.600 -0.292 0.000 1.045 114 E CA 1.271 57.514 56.400 -0.261 0.000 0.872 114 E CB -0.426 29.101 29.700 -0.289 0.000 0.797 114 E HN 0.722 nan 8.360 nan 0.000 0.538 115 H N -0.203 118.651 119.070 -0.361 0.000 2.586 115 H HA 0.200 4.755 4.556 -0.002 0.000 0.273 115 H C 0.218 175.127 175.328 -0.699 0.000 0.997 115 H CA -0.470 55.214 56.048 -0.607 0.000 1.177 115 H CB 0.569 29.763 29.762 -0.946 0.000 1.471 115 H HN -0.111 nan 8.280 nan 0.000 0.538 116 K N 1.675 121.876 120.400 -0.331 0.000 2.322 116 K HA 0.012 4.327 4.320 -0.008 0.000 0.283 116 K C 0.068 176.618 176.600 -0.083 0.000 1.042 116 K CA -0.171 56.035 56.287 -0.136 0.000 0.958 116 K CB 0.187 32.710 32.500 0.039 0.000 0.984 116 K HN 0.173 nan 8.250 nan 0.000 0.473 117 N N 2.431 121.103 118.700 -0.047 0.000 2.740 117 N HA -0.234 4.501 4.740 -0.008 0.000 0.248 117 N C -0.630 174.852 175.510 -0.046 0.000 1.062 117 N CA 0.438 53.471 53.050 -0.029 0.000 0.704 117 N CB -1.026 37.454 38.487 -0.011 0.000 0.968 117 N HN 0.525 nan 8.380 nan 0.000 0.547 118 L N 0.895 122.074 121.223 -0.072 0.000 2.483 118 L HA 0.017 4.352 4.340 -0.008 0.000 0.275 118 L C 0.889 177.729 176.870 -0.051 0.000 1.220 118 L CA 0.567 55.365 54.840 -0.070 0.000 0.833 118 L CB 0.381 42.376 42.059 -0.107 0.000 1.102 118 L HN 0.159 nan 8.230 nan 0.000 0.490 119 D N 3.235 123.610 120.400 -0.043 0.000 2.359 119 D HA 0.013 4.647 4.640 -0.008 0.000 0.250 119 D C 0.854 177.127 176.300 -0.045 0.000 1.264 119 D CA -0.120 53.858 54.000 -0.036 0.000 0.911 119 D CB 0.628 41.411 40.800 -0.028 0.000 1.056 119 D HN 0.266 nan 8.370 nan 0.000 0.499 120 K N 2.868 123.239 120.400 -0.048 0.000 2.589 120 K HA -0.092 4.223 4.320 -0.008 0.000 0.195 120 K C 0.656 177.221 176.600 -0.058 0.000 1.040 120 K CA 0.509 56.759 56.287 -0.063 0.000 0.950 120 K CB 0.155 32.619 32.500 -0.061 0.000 0.781 120 K HN 0.358 nan 8.250 nan 0.000 0.486 121 K N 0.741 121.115 120.400 -0.044 0.000 2.374 121 K HA 0.019 4.334 4.320 -0.008 0.000 0.196 121 K C 0.924 177.503 176.600 -0.035 0.000 1.023 121 K CA 0.188 56.453 56.287 -0.037 0.000 1.103 121 K CB 0.012 32.496 32.500 -0.026 0.000 0.848 121 K HN 0.383 nan 8.250 nan 0.000 0.528 122 N N -0.391 118.284 118.700 -0.041 0.000 2.380 122 N HA 0.042 4.777 4.740 -0.008 0.000 0.255 122 N C -0.346 175.135 175.510 -0.049 0.000 1.158 122 N CA -0.320 52.708 53.050 -0.037 0.000 0.878 122 N CB 0.049 38.518 38.487 -0.031 0.000 1.138 122 N HN -0.166 nan 8.380 nan 0.000 0.509 123 c N 0.000 118.564 118.600 -0.060 0.000 2.653 123 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 123 c CA 0.000 56.282 56.329 -0.079 0.000 1.963 123 c CB 0.000 42.431 42.510 -0.132 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568