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 3l89_1_P DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.159 174.090 0.116 0.000 1.270 1 c CA 0.000 56.271 56.329 -0.096 0.000 1.963 1 c CB 0.000 42.242 42.510 -0.446 0.000 2.134 2 E N 0.272 120.565 120.200 0.155 0.000 2.561 2 E HA 0.575 4.925 4.350 -0.000 0.000 0.254 2 E C -0.327 176.577 176.600 0.507 0.000 1.213 2 E CA -0.255 56.296 56.400 0.253 0.000 0.995 2 E CB -0.058 29.744 29.700 0.170 0.000 1.233 2 E HN 0.643 nan 8.360 nan 0.000 0.556 3 E N 1.306 121.732 120.200 0.377 0.000 2.568 3 E HA 0.171 4.521 4.350 -0.000 0.000 0.262 3 E C -2.124 174.708 176.600 0.386 0.000 0.961 3 E CA -0.623 56.006 56.400 0.383 0.000 0.945 3 E CB 0.088 29.914 29.700 0.210 0.000 0.924 3 E HN 0.304 nan 8.360 nan 0.000 0.467 4 P HA 0.079 nan 4.420 nan 0.000 0.269 4 P C -2.392 174.888 177.300 -0.034 0.000 1.215 4 P CA -0.971 61.893 63.100 -0.394 0.000 0.780 4 P CB -0.041 31.232 31.700 -0.712 0.000 0.898 5 P HA 0.030 nan 4.420 nan 0.000 0.267 5 P C -0.101 177.261 177.300 0.103 0.000 1.201 5 P CA 0.173 63.288 63.100 0.024 0.000 0.775 5 P CB 0.052 31.728 31.700 -0.040 0.000 0.854 6 T N -0.799 113.706 114.554 -0.082 0.000 2.943 6 T HA 0.732 5.082 4.350 -0.000 0.000 0.284 6 T C -0.612 173.923 174.700 -0.275 0.000 1.015 6 T CA -0.445 61.659 62.100 0.006 0.000 1.042 6 T CB 0.439 69.305 68.868 -0.003 0.000 1.055 6 T HN 0.154 nan 8.240 nan 0.000 0.500 7 F N -0.651 119.209 119.950 -0.150 0.000 2.675 7 F HA 0.493 5.020 4.527 -0.001 0.000 0.324 7 F C 1.420 177.122 175.800 -0.163 0.000 1.106 7 F CA -1.124 56.757 58.000 -0.198 0.000 0.970 7 F CB 2.183 40.988 39.000 -0.325 0.000 1.385 7 F HN 0.735 nan 8.300 nan 0.000 0.489 8 E N 0.167 120.375 120.200 0.014 0.000 2.400 8 E HA 0.161 4.511 4.350 -0.000 0.000 0.195 8 E C 1.180 177.643 176.600 -0.228 0.000 1.012 8 E CA 0.843 57.206 56.400 -0.062 0.000 0.875 8 E CB 0.318 29.996 29.700 -0.037 0.000 0.859 8 E HN 0.682 nan 8.360 nan 0.000 0.498 9 A N 0.662 123.279 122.820 -0.339 0.000 2.192 9 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 9 A C 0.834 178.148 177.584 -0.450 0.000 1.220 9 A CA -0.100 51.474 52.037 -0.771 0.000 0.900 9 A CB 0.154 18.693 19.000 -0.767 0.000 0.937 9 A HN 0.309 nan 8.150 nan 0.000 0.487 10 M N 0.119 119.563 119.600 -0.261 0.000 2.457 10 M HA 0.674 5.154 4.480 -0.000 0.000 0.300 10 M C -1.060 175.224 176.300 -0.026 0.000 1.141 10 M CA -0.677 54.520 55.300 -0.172 0.000 0.901 10 M CB 1.847 34.265 32.600 -0.303 0.000 1.687 10 M HN 0.243 nan 8.290 nan 0.000 0.449 11 E N 2.164 122.421 120.200 0.095 0.000 2.303 11 E HA 0.695 5.044 4.350 -0.000 0.000 0.254 11 E C -1.346 175.421 176.600 0.278 0.000 0.979 11 E CA -1.110 55.404 56.400 0.190 0.000 0.843 11 E CB 1.720 31.478 29.700 0.097 0.000 1.245 11 E HN 0.676 nan 8.360 nan 0.000 0.413 12 L N 0.699 121.998 121.223 0.127 0.000 2.418 12 L HA 0.355 4.695 4.340 -0.000 0.000 0.265 12 L C -0.646 176.165 176.870 -0.098 0.000 1.143 12 L CA -0.169 54.596 54.840 -0.125 0.000 0.809 12 L CB 0.703 42.681 42.059 -0.136 0.000 1.124 12 L HN 0.510 nan 8.230 nan 0.000 0.456 13 I N 4.697 125.164 120.570 -0.171 0.000 2.328 13 I HA 0.601 4.770 4.170 -0.000 0.000 0.287 13 I C 0.706 176.776 176.117 -0.079 0.000 1.012 13 I CA -0.003 61.238 61.300 -0.099 0.000 1.195 13 I CB 0.408 38.347 38.000 -0.103 0.000 1.350 13 I HN 0.874 nan 8.210 nan 0.000 0.464 14 G N 3.653 112.430 108.800 -0.039 0.000 2.627 14 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 14 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 14 G C -0.266 174.633 174.900 -0.001 0.000 1.331 14 G CA -0.347 44.743 45.100 -0.017 0.000 0.891 14 G HN 0.796 nan 8.290 nan 0.000 0.539 15 K N 0.602 121.010 120.400 0.013 0.000 2.401 15 K HA 0.636 4.956 4.320 -0.000 0.000 0.278 15 K C -1.744 174.886 176.600 0.051 0.000 1.018 15 K CA -0.159 56.141 56.287 0.022 0.000 0.981 15 K CB -0.267 32.241 32.500 0.013 0.000 0.933 15 K HN 0.746 nan 8.250 nan 0.000 0.477 16 P HA 0.312 nan 4.420 nan 0.000 0.284 16 P C -0.341 176.981 177.300 0.037 0.000 1.343 16 P CA -0.385 62.772 63.100 0.094 0.000 0.826 16 P CB 0.603 32.345 31.700 0.070 0.000 0.956 17 K N 4.690 125.068 120.400 -0.036 0.000 2.218 17 K HA 0.305 4.625 4.320 -0.000 0.000 0.276 17 K C -2.022 174.370 176.600 -0.345 0.000 1.022 17 K CA -1.232 54.832 56.287 -0.372 0.000 0.946 17 K CB -0.930 31.050 32.500 -0.867 0.000 1.000 17 K HN 0.237 nan 8.250 nan 0.000 0.468 18 P HA 0.016 nan 4.420 nan 0.000 0.216 18 P C 0.075 177.311 177.300 -0.107 0.000 1.153 18 P CA 1.893 64.933 63.100 -0.101 0.000 0.844 18 P CB -0.005 31.651 31.700 -0.073 0.000 0.787 19 Y N -1.796 118.376 120.300 -0.213 0.000 2.421 19 Y HA 0.641 5.190 4.550 -0.000 0.000 0.339 19 Y C -0.598 175.160 175.900 -0.238 0.000 0.996 19 Y CA -1.638 56.382 58.100 -0.134 0.000 1.046 19 Y CB 0.350 38.770 38.460 -0.067 0.000 1.226 19 Y HN -0.202 nan 8.280 nan 0.000 0.445 20 Y N 0.972 121.306 120.300 0.055 0.000 2.654 20 Y HA 0.651 5.201 4.550 -0.000 0.000 0.328 20 Y C 0.572 176.463 175.900 -0.015 0.000 1.174 20 Y CA -0.662 57.476 58.100 0.062 0.000 1.293 20 Y CB 1.391 39.964 38.460 0.187 0.000 1.464 20 Y HN 0.830 nan 8.280 nan 0.000 0.559 21 E N -0.233 120.080 120.200 0.189 0.000 2.664 21 E HA 0.535 4.885 4.350 -0.000 0.000 0.245 21 E C -1.578 175.022 176.600 0.001 0.000 1.016 21 E CA -0.539 55.899 56.400 0.063 0.000 0.963 21 E CB 0.726 30.465 29.700 0.066 0.000 1.360 21 E HN 0.341 nan 8.360 nan 0.000 0.472 22 I N 0.430 120.994 120.570 -0.011 0.000 2.392 22 I HA 0.430 4.599 4.170 -0.000 0.000 0.295 22 I C 1.078 177.193 176.117 -0.002 0.000 0.985 22 I CA 0.370 61.650 61.300 -0.033 0.000 1.221 22 I CB 1.578 39.556 38.000 -0.035 0.000 1.366 22 I HN 0.662 nan 8.210 nan 0.000 0.467 23 G N 3.241 112.041 108.800 0.001 0.000 2.184 23 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 23 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 23 G C 0.325 175.253 174.900 0.048 0.000 0.975 23 G CA 0.200 45.315 45.100 0.025 0.000 0.642 23 G HN 0.683 nan 8.290 nan 0.000 0.536 24 E N 0.370 120.610 120.200 0.066 0.000 2.313 24 E HA 0.483 4.832 4.350 -0.000 0.000 0.276 24 E C 0.497 177.177 176.600 0.134 0.000 1.031 24 E CA -0.773 55.685 56.400 0.097 0.000 0.857 24 E CB 0.413 30.197 29.700 0.140 0.000 1.040 24 E HN 0.398 nan 8.360 nan 0.000 0.408 25 R N 3.457 123.999 120.500 0.070 0.000 2.460 25 R HA 0.446 4.786 4.340 -0.000 0.000 0.303 25 R C -1.555 174.711 176.300 -0.057 0.000 0.968 25 R CA -0.621 55.500 56.100 0.034 0.000 0.889 25 R CB 1.664 31.938 30.300 -0.044 0.000 1.123 25 R HN 0.369 nan 8.270 nan 0.000 0.455 26 V N 4.310 124.122 119.914 -0.170 0.000 2.604 26 V HA 0.387 4.507 4.120 -0.000 0.000 0.305 26 V C -1.100 174.783 176.094 -0.351 0.000 1.043 26 V CA -0.633 61.469 62.300 -0.330 0.000 0.888 26 V CB 2.087 33.539 31.823 -0.617 0.000 0.995 26 V HN 0.896 nan 8.190 nan 0.000 0.429 27 D N 4.389 124.595 120.400 -0.322 0.000 2.228 27 D HA 0.414 5.053 4.640 -0.000 0.000 0.247 27 D C -1.446 174.608 176.300 -0.410 0.000 0.995 27 D CA 0.032 53.886 54.000 -0.244 0.000 0.903 27 D CB 2.171 42.895 40.800 -0.127 0.000 1.205 27 D HN 0.484 nan 8.370 nan 0.000 0.459 28 Y N 0.162 120.375 120.300 -0.145 0.000 2.509 28 Y HA 0.283 4.833 4.550 -0.000 0.000 0.341 28 Y C 0.527 176.343 175.900 -0.140 0.000 1.038 28 Y CA -0.893 57.111 58.100 -0.161 0.000 1.089 28 Y CB 2.069 40.381 38.460 -0.246 0.000 1.241 28 Y HN 0.202 nan 8.280 nan 0.000 0.468 29 K N 0.336 120.773 120.400 0.063 0.000 2.395 29 K HA 0.731 5.050 4.320 -0.000 0.000 0.247 29 K C -1.465 175.155 176.600 0.033 0.000 0.973 29 K CA -0.719 55.577 56.287 0.015 0.000 0.828 29 K CB 1.437 33.940 32.500 0.005 0.000 1.272 29 K HN 0.613 nan 8.250 nan 0.000 0.439 30 c N 2.490 121.119 118.600 0.048 0.000 2.637 30 c HA 0.169 4.739 4.570 -0.000 0.000 0.418 30 c C 0.340 174.493 174.090 0.105 0.000 1.319 30 c CA -0.412 55.961 56.329 0.074 0.000 1.949 30 c CB -0.588 42.023 42.510 0.169 0.000 2.639 30 c HN 0.740 nan 8.230 nan 0.000 0.594 31 K N 1.934 122.385 120.400 0.085 0.000 2.276 31 K HA 0.098 4.418 4.320 -0.000 0.000 0.259 31 K C 0.411 177.157 176.600 0.243 0.000 1.001 31 K CA -0.225 56.141 56.287 0.132 0.000 0.927 31 K CB 0.444 32.998 32.500 0.091 0.000 0.969 31 K HN 0.607 nan 8.250 nan 0.000 0.490 32 K N 0.923 121.428 120.400 0.175 0.000 2.504 32 K HA -0.178 4.142 4.320 -0.000 0.000 0.278 32 K C 0.592 177.317 176.600 0.210 0.000 1.025 32 K CA 1.349 57.725 56.287 0.149 0.000 1.093 32 K CB -0.258 32.287 32.500 0.074 0.000 0.873 32 K HN 0.852 nan 8.250 nan 0.000 0.483 33 G N 3.023 111.923 108.800 0.167 0.000 2.213 33 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 33 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 33 G C -0.711 174.283 174.900 0.156 0.000 0.992 33 G CA 0.049 45.214 45.100 0.108 0.000 0.632 33 G HN 0.595 nan 8.290 nan 0.000 0.511 34 Y N 0.128 120.596 120.300 0.280 0.000 2.549 34 Y HA 0.729 5.279 4.550 -0.000 0.000 0.339 34 Y C 0.284 176.410 175.900 0.377 0.000 1.053 34 Y CA -1.151 57.136 58.100 0.311 0.000 1.105 34 Y CB 1.500 40.066 38.460 0.176 0.000 1.258 34 Y HN 0.387 nan 8.280 nan 0.000 0.478 35 F N -0.134 119.995 119.950 0.298 0.000 2.599 35 F HA 0.631 5.157 4.527 -0.000 0.000 0.311 35 F C -1.703 174.265 175.800 0.281 0.000 1.076 35 F CA -1.698 56.448 58.000 0.244 0.000 0.937 35 F CB 1.220 40.324 39.000 0.173 0.000 1.282 35 F HN 0.448 nan 8.300 nan 0.000 0.460 36 Y N 3.696 124.050 120.300 0.090 0.000 2.310 36 Y HA 0.730 5.280 4.550 -0.000 0.000 0.326 36 Y C -1.052 174.845 175.900 -0.005 0.000 1.151 36 Y CA -1.024 57.072 58.100 -0.006 0.000 1.195 36 Y CB 1.009 39.492 38.460 0.038 0.000 1.210 36 Y HN 0.610 nan 8.280 nan 0.000 0.483 37 I N 8.166 128.276 120.570 -0.766 0.000 2.499 37 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 37 I C -2.406 173.186 176.117 -0.874 0.000 1.048 37 I CA -2.346 58.593 61.300 -0.601 0.000 1.062 37 I CB 1.957 39.796 38.000 -0.268 0.000 1.238 37 I HN 0.517 nan 8.210 nan 0.000 0.426 38 P HA 0.102 nan 4.420 nan 0.000 0.271 38 P C -2.223 174.986 177.300 -0.152 0.000 1.238 38 P CA -0.551 62.396 63.100 -0.255 0.000 0.794 38 P CB -0.017 31.674 31.700 -0.016 0.000 0.959 39 P HA 0.230 nan 4.420 nan 0.000 0.280 39 P C -0.331 176.995 177.300 0.044 0.000 1.431 39 P CA -0.073 63.039 63.100 0.021 0.000 1.058 39 P CB 0.217 31.934 31.700 0.028 0.000 1.521 40 L N 0.293 121.509 121.223 -0.011 0.000 2.473 40 L HA 0.231 4.570 4.340 -0.000 0.000 0.280 40 L C 1.193 178.097 176.870 0.058 0.000 1.266 40 L CA 0.119 54.953 54.840 -0.010 0.000 0.824 40 L CB -0.484 41.534 42.059 -0.068 0.000 1.091 40 L HN -0.018 nan 8.230 nan 0.000 0.534 41 A N -0.328 122.465 122.820 -0.045 0.000 2.269 41 A HA 0.577 4.896 4.320 -0.000 0.000 0.319 41 A C 0.517 178.027 177.584 -0.123 0.000 1.110 41 A CA 0.280 52.239 52.037 -0.130 0.000 0.847 41 A CB 0.773 19.529 19.000 -0.406 0.000 1.161 41 A HN 0.832 nan 8.150 nan 0.000 0.497 42 T N -1.930 112.547 114.554 -0.128 0.000 3.145 42 T HA 0.374 4.724 4.350 -0.000 0.000 0.281 42 T C 0.108 174.823 174.700 0.025 0.000 1.003 42 T CA 0.443 62.493 62.100 -0.084 0.000 0.901 42 T CB -0.811 67.999 68.868 -0.098 0.000 1.112 42 T HN 1.035 nan 8.240 nan 0.000 0.535 43 H N -1.256 117.811 119.070 -0.004 0.000 2.864 43 H HA 0.864 5.420 4.556 -0.000 0.000 0.354 43 H C -0.772 174.561 175.328 0.008 0.000 1.208 43 H CA -0.840 55.203 56.048 -0.008 0.000 1.191 43 H CB 1.710 31.442 29.762 -0.050 0.000 1.889 43 H HN 0.095 nan 8.280 nan 0.000 0.574 44 T N 0.736 115.398 114.554 0.180 0.000 2.957 44 T HA 0.446 4.795 4.350 -0.000 0.000 0.336 44 T C -1.589 173.255 174.700 0.239 0.000 1.462 44 T CA -0.826 61.373 62.100 0.165 0.000 1.073 44 T CB 0.715 69.637 68.868 0.089 0.000 1.319 44 T HN 0.594 nan 8.240 nan 0.000 0.485 45 I N 1.729 122.504 120.570 0.342 0.000 2.822 45 I HA 0.489 4.659 4.170 -0.000 0.000 0.312 45 I C 0.528 176.915 176.117 0.450 0.000 1.011 45 I CA -1.061 60.456 61.300 0.363 0.000 1.105 45 I CB 1.349 39.467 38.000 0.198 0.000 1.291 45 I HN 0.765 nan 8.210 nan 0.000 0.474 46 c N 5.186 123.886 118.600 0.168 0.000 2.146 46 c HA 0.292 4.861 4.570 -0.000 0.000 0.338 46 c C 0.459 174.470 174.090 -0.132 0.000 1.074 46 c CA -0.630 55.524 56.329 -0.292 0.000 1.527 46 c CB -1.892 40.238 42.510 -0.634 0.000 1.915 46 c HN 0.849 nan 8.230 nan 0.000 0.453 47 D N 3.753 124.108 120.400 -0.075 0.000 2.380 47 D HA 0.185 4.824 4.640 -0.000 0.000 0.254 47 D C 1.455 177.717 176.300 -0.063 0.000 1.288 47 D CA 0.234 54.212 54.000 -0.036 0.000 1.008 47 D CB 0.372 41.172 40.800 -0.000 0.000 1.099 47 D HN 0.484 nan 8.370 nan 0.000 0.537 48 R N 0.450 120.928 120.500 -0.037 0.000 2.113 48 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 48 R C 1.784 178.054 176.300 -0.050 0.000 1.142 48 R CA 2.247 58.325 56.100 -0.037 0.000 0.953 48 R CB -2.057 28.230 30.300 -0.021 0.000 0.860 48 R HN 0.684 nan 8.270 nan 0.000 0.438 49 N N -0.568 118.104 118.700 -0.047 0.000 2.635 49 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 49 N C 0.849 176.313 175.510 -0.077 0.000 1.155 49 N CA 1.511 54.531 53.050 -0.049 0.000 0.927 49 N CB -0.954 37.513 38.487 -0.034 0.000 0.976 49 N HN 1.025 nan 8.380 nan 0.000 0.448 50 H N -2.132 116.870 119.070 -0.114 0.000 2.770 50 H HA -0.130 4.425 4.556 -0.000 0.000 0.309 50 H C 0.508 175.702 175.328 -0.223 0.000 1.206 50 H CA 0.963 56.910 56.048 -0.169 0.000 1.147 50 H CB -2.679 27.014 29.762 -0.116 0.000 1.422 50 H HN 0.455 nan 8.280 nan 0.000 0.420 51 T N -3.800 110.614 114.554 -0.234 0.000 2.896 51 T HA 0.515 4.865 4.350 -0.000 0.000 0.297 51 T C -0.221 174.351 174.700 -0.213 0.000 1.108 51 T CA -0.437 61.535 62.100 -0.214 0.000 1.004 51 T CB 1.779 70.611 68.868 -0.061 0.000 1.159 51 T HN 0.737 nan 8.240 nan 0.000 0.499 52 W N 1.710 123.032 121.300 0.036 0.000 2.311 52 W HA 0.507 5.167 4.660 -0.000 0.000 0.310 52 W C 0.679 177.224 176.519 0.043 0.000 1.274 52 W CA -1.170 56.199 57.345 0.040 0.000 1.215 52 W CB 0.530 30.025 29.460 0.059 0.000 1.227 52 W HN 0.522 nan 8.180 nan 0.000 0.523 53 L N 4.960 126.385 121.223 0.338 0.000 2.453 53 L HA 0.021 4.360 4.340 -0.000 0.000 0.274 53 L C -1.575 175.396 176.870 0.169 0.000 1.270 53 L CA -1.574 53.385 54.840 0.197 0.000 0.822 53 L CB -0.501 41.660 42.059 0.170 0.000 1.091 53 L HN 0.133 nan 8.230 nan 0.000 0.546 54 P HA 0.150 nan 4.420 nan 0.000 0.268 54 P C -1.051 176.281 177.300 0.053 0.000 1.205 54 P CA 0.146 63.291 63.100 0.075 0.000 0.771 54 P CB 0.964 32.689 31.700 0.042 0.000 0.858 55 V N 1.918 121.870 119.914 0.063 0.000 2.851 55 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 55 V C -1.391 174.729 176.094 0.042 0.000 1.330 55 V CA -0.241 62.055 62.300 -0.006 0.000 0.944 55 V CB 1.964 33.785 31.823 -0.003 0.000 1.090 55 V HN 0.719 nan 8.190 nan 0.000 0.436 56 S N 3.179 118.797 115.700 -0.137 0.000 2.536 56 S HA 0.603 5.073 4.470 -0.000 0.000 0.287 56 S C -0.599 173.787 174.600 -0.357 0.000 1.101 56 S CA -0.236 57.921 58.200 -0.072 0.000 0.950 56 S CB 1.802 64.977 63.200 -0.041 0.000 1.056 56 S HN 1.031 nan 8.310 nan 0.000 0.481 57 D N 0.234 120.465 120.400 -0.282 0.000 3.008 57 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 57 D C -0.282 175.849 176.300 -0.281 0.000 1.222 57 D CA -0.274 53.505 54.000 -0.369 0.000 0.883 57 D CB -0.199 40.457 40.800 -0.239 0.000 1.110 57 D HN 0.433 nan 8.370 nan 0.000 0.455 58 D N 0.022 120.252 120.400 -0.283 0.000 2.366 58 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 58 D C 1.993 177.988 176.300 -0.508 0.000 1.022 58 D CA 0.473 54.265 54.000 -0.347 0.000 0.868 58 D CB 0.247 40.911 40.800 -0.226 0.000 0.953 58 D HN 0.394 nan 8.370 nan 0.000 0.514 59 A N -0.156 122.456 122.820 -0.346 0.000 2.066 59 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 59 A C 1.131 178.512 177.584 -0.338 0.000 1.157 59 A CA 0.367 52.226 52.037 -0.297 0.000 0.670 59 A CB -0.233 18.760 19.000 -0.011 0.000 0.804 59 A HN 0.262 nan 8.150 nan 0.000 0.453 60 c N 0.805 119.212 118.600 -0.322 0.000 2.227 60 c HA 0.543 5.113 4.570 -0.000 0.000 0.333 60 c C -0.258 173.686 174.090 -0.244 0.000 1.145 60 c CA -0.944 55.270 56.329 -0.191 0.000 1.643 60 c CB -2.248 40.178 42.510 -0.140 0.000 2.185 60 c HN 0.481 nan 8.230 nan 0.000 0.497 61 Y N 1.382 121.580 120.300 -0.170 0.000 2.316 61 Y HA 0.423 4.973 4.550 -0.000 0.000 0.324 61 Y C 0.923 176.865 175.900 0.069 0.000 1.267 61 Y CA -0.415 57.604 58.100 -0.136 0.000 1.311 61 Y CB 0.581 38.800 38.460 -0.402 0.000 1.267 61 Y HN 0.519 nan 8.280 nan 0.000 0.516 62 R N 1.779 122.406 120.500 0.212 0.000 2.357 62 R HA 0.109 4.448 4.340 -0.000 0.000 0.296 62 R C -0.501 175.880 176.300 0.135 0.000 1.052 62 R CA -0.666 55.362 56.100 -0.120 0.000 0.988 62 R CB 0.563 30.636 30.300 -0.379 0.000 1.025 62 R HN 0.639 nan 8.270 nan 0.000 0.469 63 E N 2.159 122.465 120.200 0.177 0.000 2.502 63 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 63 E C -0.153 176.534 176.600 0.145 0.000 0.974 63 E CA 0.668 57.218 56.400 0.249 0.000 0.936 63 E CB 0.966 30.817 29.700 0.251 0.000 0.926 63 E HN 0.690 nan 8.360 nan 0.000 0.459 64 T N -0.869 113.739 114.554 0.090 0.000 2.938 64 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 64 T C 0.248 174.956 174.700 0.014 0.000 1.028 64 T CA -0.864 61.284 62.100 0.080 0.000 1.005 64 T CB 1.083 70.030 68.868 0.132 0.000 1.157 64 T HN 0.434 nan 8.240 nan 0.000 0.550 65 c N 1.739 120.355 118.600 0.027 0.000 2.399 65 c HA 0.690 5.260 4.570 -0.000 0.000 0.348 65 c C -2.161 172.090 174.090 0.268 0.000 1.183 65 c CA -1.143 55.143 56.329 -0.072 0.000 2.023 65 c CB 0.678 42.751 42.510 -0.728 0.000 2.361 65 c HN 0.754 nan 8.230 nan 0.000 0.521 66 P HA -0.001 nan 4.420 nan 0.000 0.267 66 P C -0.819 176.822 177.300 0.569 0.000 1.200 66 P CA 0.000 63.319 63.100 0.364 0.000 0.772 66 P CB 0.157 32.047 31.700 0.317 0.000 0.855 67 Y N 3.131 123.555 120.300 0.207 0.000 2.610 67 Y HA 0.131 4.680 4.550 -0.000 0.000 0.332 67 Y C -0.072 175.986 175.900 0.263 0.000 1.201 67 Y CA 0.245 58.425 58.100 0.133 0.000 1.465 67 Y CB -0.087 38.338 38.460 -0.059 0.000 1.283 67 Y HN 0.191 nan 8.280 nan 0.000 0.563 68 I N 8.387 128.755 120.570 -0.336 0.000 2.354 68 I HA 0.307 4.476 4.170 -0.000 0.000 0.286 68 I C 0.114 175.776 176.117 -0.757 0.000 1.007 68 I CA -0.741 60.299 61.300 -0.433 0.000 1.167 68 I CB 0.965 38.765 38.000 -0.333 0.000 1.320 68 I HN 0.592 nan 8.210 nan 0.000 0.458 69 R N 3.836 123.974 120.500 -0.603 0.000 2.679 69 R HA 0.043 4.382 4.340 -0.000 0.000 0.268 69 R C -0.477 175.731 176.300 -0.153 0.000 1.044 69 R CA -0.414 55.478 56.100 -0.346 0.000 1.105 69 R CB 0.484 30.733 30.300 -0.084 0.000 0.989 69 R HN 0.441 nan 8.270 nan 0.000 0.447 70 D N 5.129 125.491 120.400 -0.064 0.000 2.531 70 D HA 0.023 4.662 4.640 -0.000 0.000 0.239 70 D C -2.136 174.153 176.300 -0.019 0.000 1.144 70 D CA -0.727 53.263 54.000 -0.017 0.000 0.869 70 D CB 0.513 41.314 40.800 0.001 0.000 1.160 70 D HN 0.256 nan 8.370 nan 0.000 0.484 71 P HA -0.035 nan 4.420 nan 0.000 0.266 71 P C 0.001 177.249 177.300 -0.087 0.000 1.195 71 P CA -0.607 62.460 63.100 -0.054 0.000 0.768 71 P CB 0.424 32.091 31.700 -0.055 0.000 0.838 72 L N 4.248 125.404 121.223 -0.111 0.000 2.559 72 L HA 0.007 4.347 4.340 -0.000 0.000 0.274 72 L C 0.886 177.613 176.870 -0.238 0.000 1.205 72 L CA 0.840 55.596 54.840 -0.140 0.000 0.907 72 L CB -1.227 40.760 42.059 -0.121 0.000 1.153 72 L HN 0.459 nan 8.230 nan 0.000 0.490 73 N N 2.346 120.873 118.700 -0.289 0.000 2.863 73 N HA -0.172 4.568 4.740 -0.000 0.000 0.245 73 N C 0.276 175.586 175.510 -0.333 0.000 1.001 73 N CA 1.178 53.922 53.050 -0.511 0.000 0.901 73 N CB -1.309 36.476 38.487 -1.171 0.000 1.124 73 N HN 0.876 nan 8.380 nan 0.000 0.582 74 G N -0.697 108.002 108.800 -0.169 0.000 3.252 74 G HA2 0.692 4.651 3.960 -0.000 0.000 0.181 74 G HA3 0.692 4.651 3.960 -0.000 0.000 0.181 74 G C -1.150 173.741 174.900 -0.016 0.000 1.187 74 G CA -0.094 44.969 45.100 -0.062 0.000 0.886 74 G HN 0.127 nan 8.290 nan 0.000 0.615 75 Q N -1.219 118.603 119.800 0.036 0.000 2.429 75 Q HA 0.510 4.850 4.340 -0.000 0.000 0.247 75 Q C -1.500 174.504 176.000 0.006 0.000 0.915 75 Q CA -0.679 55.135 55.803 0.019 0.000 0.971 75 Q CB 1.848 30.590 28.738 0.006 0.000 1.468 75 Q HN 0.879 nan 8.270 nan 0.000 0.439 76 A N 2.663 125.446 122.820 -0.060 0.000 2.260 76 A HA 0.610 4.930 4.320 -0.000 0.000 0.312 76 A C -0.422 177.024 177.584 -0.229 0.000 1.321 76 A CA -0.415 51.455 52.037 -0.279 0.000 0.928 76 A CB 0.304 19.142 19.000 -0.271 0.000 1.158 76 A HN 0.579 nan 8.150 nan 0.000 0.542 77 V N 1.127 120.881 119.914 -0.268 0.000 2.378 77 V HA 0.577 4.696 4.120 -0.000 0.000 0.288 77 V C -2.997 172.991 176.094 -0.176 0.000 1.016 77 V CA -2.753 59.455 62.300 -0.153 0.000 0.840 77 V CB 1.255 33.013 31.823 -0.109 0.000 0.994 77 V HN 0.565 nan 8.190 nan 0.000 0.431 78 P HA 0.193 nan 4.420 nan 0.000 0.259 78 P C 0.856 178.115 177.300 -0.069 0.000 1.211 78 P CA 0.548 63.569 63.100 -0.130 0.000 0.810 78 P CB 1.063 32.727 31.700 -0.060 0.000 0.815 79 A N 4.169 126.963 122.820 -0.043 0.000 2.119 79 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 79 A C 1.456 179.043 177.584 0.005 0.000 1.153 79 A CA 1.204 53.240 52.037 -0.003 0.000 0.692 79 A CB -0.432 18.617 19.000 0.082 0.000 0.799 79 A HN 0.422 nan 8.150 nan 0.000 0.458 80 N N -0.866 117.835 118.700 0.002 0.000 2.275 80 N HA 0.191 4.931 4.740 -0.000 0.000 0.236 80 N C 0.882 176.311 175.510 -0.134 0.000 1.154 80 N CA 0.742 53.765 53.050 -0.045 0.000 0.866 80 N CB 0.680 39.180 38.487 0.021 0.000 1.093 80 N HN 0.489 nan 8.380 nan 0.000 0.515 81 G N 0.739 109.495 108.800 -0.073 0.000 2.203 81 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.263 81 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.263 81 G C 0.267 175.145 174.900 -0.037 0.000 1.012 81 G CA 1.395 46.465 45.100 -0.051 0.000 0.749 81 G HN 0.476 nan 8.290 nan 0.000 0.512 82 T N -2.950 111.580 114.554 -0.040 0.000 2.731 82 T HA 0.592 4.942 4.350 -0.000 0.000 0.300 82 T C -0.568 174.217 174.700 0.142 0.000 1.283 82 T CA -0.336 61.786 62.100 0.037 0.000 1.005 82 T CB 1.132 69.908 68.868 -0.154 0.000 1.420 82 T HN 0.255 nan 8.240 nan 0.000 0.503 83 Y N 0.394 120.750 120.300 0.093 0.000 2.675 83 Y HA 0.421 4.971 4.550 -0.000 0.000 0.248 83 Y C 0.977 176.926 175.900 0.080 0.000 1.161 83 Y CA -0.495 57.699 58.100 0.156 0.000 1.203 83 Y CB 0.695 39.262 38.460 0.179 0.000 1.262 83 Y HN 0.511 nan 8.280 nan 0.000 0.544 84 E N 0.669 120.983 120.200 0.189 0.000 2.392 84 E HA 0.125 4.475 4.350 -0.000 0.000 0.256 84 E C -0.346 176.286 176.600 0.053 0.000 1.145 84 E CA -0.550 55.890 56.400 0.067 0.000 0.929 84 E CB 0.548 30.269 29.700 0.035 0.000 0.998 84 E HN 0.147 nan 8.360 nan 0.000 0.442 85 F N -0.801 119.143 119.950 -0.011 0.000 2.450 85 F HA 0.454 4.981 4.527 -0.001 0.000 0.339 85 F C 1.218 176.857 175.800 -0.268 0.000 1.146 85 F CA -0.219 57.694 58.000 -0.145 0.000 1.267 85 F CB 0.214 39.111 39.000 -0.172 0.000 1.178 85 F HN 0.563 nan 8.300 nan 0.000 0.585 86 G N 0.765 109.568 108.800 0.005 0.000 2.195 86 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.224 86 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.224 86 G C -0.503 174.091 174.900 -0.509 0.000 0.990 86 G CA 0.014 44.928 45.100 -0.310 0.000 0.639 86 G HN 0.834 nan 8.290 nan 0.000 0.514 87 Y N -0.057 120.297 120.300 0.090 0.000 2.598 87 Y HA 0.799 5.349 4.550 -0.001 0.000 0.340 87 Y C 0.467 176.477 175.900 0.183 0.000 1.038 87 Y CA -1.056 57.107 58.100 0.104 0.000 1.100 87 Y CB 1.235 39.723 38.460 0.047 0.000 1.281 87 Y HN 0.133 nan 8.280 nan 0.000 0.488 88 Q N 0.865 120.882 119.800 0.362 0.000 2.240 88 Q HA 0.648 4.988 4.340 -0.000 0.000 0.260 88 Q C -1.246 174.845 176.000 0.152 0.000 1.018 88 Q CA -0.925 55.051 55.803 0.289 0.000 0.898 88 Q CB 1.999 30.862 28.738 0.207 0.000 1.301 88 Q HN 0.600 nan 8.270 nan 0.000 0.469 89 M N 0.755 120.346 119.600 -0.017 0.000 2.393 89 M HA 0.384 4.864 4.480 -0.000 0.000 0.316 89 M C -1.863 174.174 176.300 -0.439 0.000 1.087 89 M CA -0.265 54.824 55.300 -0.352 0.000 0.937 89 M CB 1.628 33.759 32.600 -0.783 0.000 1.668 89 M HN 0.601 nan 8.290 nan 0.000 0.438 90 H N 3.657 122.402 119.070 -0.541 0.000 2.472 90 H HA 0.548 5.104 4.556 -0.000 0.000 0.338 90 H C -1.825 173.113 175.328 -0.650 0.000 1.133 90 H CA -0.294 55.508 56.048 -0.409 0.000 1.216 90 H CB 0.969 30.607 29.762 -0.207 0.000 1.497 90 H HN 0.722 nan 8.280 nan 0.000 0.500 91 F N 4.415 124.320 119.950 -0.074 0.000 2.493 91 F HA 0.419 4.945 4.527 -0.000 0.000 0.329 91 F C -0.098 175.743 175.800 0.067 0.000 1.126 91 F CA -0.668 57.311 58.000 -0.035 0.000 0.937 91 F CB 1.333 40.245 39.000 -0.145 0.000 1.146 91 F HN 0.266 nan 8.300 nan 0.000 0.442 92 I N 1.768 122.471 120.570 0.221 0.000 2.582 92 I HA 0.469 4.638 4.170 -0.000 0.000 0.292 92 I C -1.122 175.057 176.117 0.104 0.000 1.066 92 I CA -0.689 60.706 61.300 0.159 0.000 1.053 92 I CB 1.839 39.909 38.000 0.117 0.000 1.241 92 I HN 0.422 nan 8.210 nan 0.000 0.421 93 c N 4.173 122.831 118.600 0.096 0.000 2.330 93 c HA 0.322 4.892 4.570 -0.000 0.000 0.344 93 c C 0.795 174.952 174.090 0.111 0.000 1.273 93 c CA -0.532 55.848 56.329 0.084 0.000 1.879 93 c CB -0.198 42.372 42.510 0.100 0.000 2.376 93 c HN 0.814 nan 8.230 nan 0.000 0.534 94 N N 1.435 120.195 118.700 0.101 0.000 2.273 94 N HA 0.299 5.039 4.740 -0.000 0.000 0.227 94 N C 0.314 175.950 175.510 0.209 0.000 1.292 94 N CA 0.173 53.305 53.050 0.136 0.000 0.875 94 N CB 0.419 38.977 38.487 0.117 0.000 1.105 94 N HN 0.865 nan 8.380 nan 0.000 0.434 95 E N 0.007 120.299 120.200 0.154 0.000 2.442 95 E HA 0.289 4.639 4.350 -0.000 0.000 0.262 95 E C 1.252 177.928 176.600 0.127 0.000 1.004 95 E CA 0.114 56.584 56.400 0.117 0.000 0.928 95 E CB -0.325 29.417 29.700 0.070 0.000 0.937 95 E HN 0.828 nan 8.360 nan 0.000 0.446 96 G N 0.329 109.146 108.800 0.029 0.000 2.199 96 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 96 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 96 G C 0.062 174.763 174.900 -0.331 0.000 0.982 96 G CA 0.570 45.578 45.100 -0.154 0.000 0.632 96 G HN 0.864 nan 8.290 nan 0.000 0.529 97 Y N -0.482 119.874 120.300 0.094 0.000 2.536 97 Y HA 0.683 5.233 4.550 -0.000 0.000 0.347 97 Y C 0.063 176.079 175.900 0.193 0.000 1.000 97 Y CA -1.218 56.961 58.100 0.131 0.000 1.051 97 Y CB 1.640 40.130 38.460 0.050 0.000 1.259 97 Y HN 0.418 nan 8.280 nan 0.000 0.468 98 Y N 0.339 120.730 120.300 0.151 0.000 2.536 98 Y HA 0.744 5.293 4.550 -0.000 0.000 0.347 98 Y C -1.550 174.386 175.900 0.060 0.000 1.000 98 Y CA -2.196 55.952 58.100 0.080 0.000 1.051 98 Y CB 0.872 39.354 38.460 0.038 0.000 1.259 98 Y HN 0.647 nan 8.280 nan 0.000 0.468 99 L N 4.491 125.696 121.223 -0.030 0.000 2.375 99 L HA 0.651 4.991 4.340 -0.000 0.000 0.271 99 L C -0.782 175.975 176.870 -0.189 0.000 1.107 99 L CA -0.985 53.772 54.840 -0.138 0.000 0.806 99 L CB 0.836 42.869 42.059 -0.043 0.000 1.146 99 L HN 0.800 nan 8.230 nan 0.000 0.447 100 I N 2.064 122.493 120.570 -0.236 0.000 2.439 100 I HA 0.813 4.983 4.170 -0.000 0.000 0.285 100 I C 0.090 176.113 176.117 -0.157 0.000 1.021 100 I CA -0.142 61.057 61.300 -0.168 0.000 1.091 100 I CB 1.434 39.322 38.000 -0.186 0.000 1.242 100 I HN 0.758 nan 8.210 nan 0.000 0.439 101 G N 3.714 112.446 108.800 -0.114 0.000 2.898 101 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.267 101 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.267 101 G C -0.296 174.509 174.900 -0.158 0.000 1.061 101 G CA -0.076 44.952 45.100 -0.120 0.000 1.230 101 G HN 1.216 nan 8.290 nan 0.000 0.569 102 E N -0.867 119.260 120.200 -0.122 0.000 7.104 102 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 102 E C 0.981 177.497 176.600 -0.140 0.000 1.022 102 E CA 0.804 57.126 56.400 -0.129 0.000 1.596 102 E CB -0.691 28.926 29.700 -0.139 0.000 0.920 102 E HN 1.034 nan 8.360 nan 0.000 0.283 103 E N 2.933 123.071 120.200 -0.103 0.000 2.502 103 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 103 E C 0.566 177.092 176.600 -0.124 0.000 1.062 103 E CA 0.280 56.636 56.400 -0.073 0.000 0.867 103 E CB 0.557 30.177 29.700 -0.133 0.000 0.888 103 E HN 0.414 nan 8.360 nan 0.000 0.510 104 I N 1.422 121.914 120.570 -0.130 0.000 2.607 104 I HA 0.317 4.486 4.170 -0.000 0.000 0.290 104 I C -1.158 174.823 176.117 -0.227 0.000 1.129 104 I CA -0.934 60.236 61.300 -0.217 0.000 1.042 104 I CB 2.228 40.032 38.000 -0.325 0.000 1.242 104 I HN 0.074 nan 8.210 nan 0.000 0.421 105 L N 6.401 127.527 121.223 -0.161 0.000 2.362 105 L HA 0.490 4.829 4.340 -0.000 0.000 0.275 105 L C -1.165 175.740 176.870 0.058 0.000 0.998 105 L CA -0.721 54.074 54.840 -0.075 0.000 0.820 105 L CB 1.845 43.934 42.059 0.049 0.000 1.270 105 L HN 0.440 nan 8.230 nan 0.000 0.415 106 Y N 1.396 121.869 120.300 0.289 0.000 2.319 106 Y HA 0.135 4.685 4.550 -0.000 0.000 0.328 106 Y C 0.598 176.664 175.900 0.277 0.000 1.133 106 Y CA -0.334 57.916 58.100 0.251 0.000 1.265 106 Y CB 1.350 39.881 38.460 0.118 0.000 1.218 106 Y HN 0.493 nan 8.280 nan 0.000 0.508 107 c N 5.424 124.161 118.600 0.229 0.000 2.125 107 c HA 0.391 4.960 4.570 -0.000 0.000 0.355 107 c C -0.124 173.894 174.090 -0.120 0.000 1.047 107 c CA -0.597 55.548 56.329 -0.306 0.000 1.501 107 c CB -2.202 39.827 42.510 -0.801 0.000 1.783 107 c HN 0.859 nan 8.230 nan 0.000 0.455 108 E N 2.062 122.220 120.200 -0.071 0.000 2.280 108 E HA 0.435 4.784 4.350 -0.000 0.000 0.264 108 E C -0.755 175.755 176.600 -0.149 0.000 1.064 108 E CA -0.635 55.716 56.400 -0.081 0.000 0.900 108 E CB 1.086 30.755 29.700 -0.051 0.000 1.123 108 E HN 0.562 nan 8.360 nan 0.000 0.418 109 L N 1.433 122.506 121.223 -0.249 0.000 2.272 109 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 109 L C -0.772 175.963 176.870 -0.224 0.000 1.045 109 L CA -0.152 54.490 54.840 -0.330 0.000 0.842 109 L CB -0.218 41.409 42.059 -0.720 0.000 1.224 109 L HN 0.449 nan 8.230 nan 0.000 0.430 110 K N 3.839 124.151 120.400 -0.148 0.000 2.347 110 K HA 0.757 5.076 4.320 -0.000 0.000 0.262 110 K C 0.728 177.276 176.600 -0.088 0.000 1.052 110 K CA -0.054 56.172 56.287 -0.102 0.000 0.946 110 K CB 0.198 32.660 32.500 -0.065 0.000 1.220 110 K HN 1.405 nan 8.250 nan 0.000 0.450 111 G N 0.968 109.716 108.800 -0.087 0.000 2.552 111 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 111 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 111 G C 1.333 176.192 174.900 -0.069 0.000 1.174 111 G CA 0.693 45.754 45.100 -0.064 0.000 0.955 111 G HN 1.178 nan 8.290 nan 0.000 0.546 112 S N -0.149 115.523 115.700 -0.047 0.000 2.524 112 S HA 0.498 4.968 4.470 -0.000 0.000 0.215 112 S C 0.533 175.107 174.600 -0.043 0.000 0.986 112 S CA 0.765 58.946 58.200 -0.031 0.000 0.911 112 S CB 0.740 63.938 63.200 -0.004 0.000 0.805 112 S HN 0.830 nan 8.310 nan 0.000 0.501 113 V N 1.546 121.423 119.914 -0.062 0.000 2.667 113 V HA 0.788 4.908 4.120 -0.000 0.000 0.308 113 V C -0.102 175.939 176.094 -0.089 0.000 1.048 113 V CA -1.222 61.037 62.300 -0.067 0.000 0.928 113 V CB 1.520 33.310 31.823 -0.055 0.000 1.004 113 V HN 0.249 nan 8.190 nan 0.000 0.444 114 A N 5.294 128.064 122.820 -0.084 0.000 2.276 114 A HA 0.908 5.227 4.320 -0.000 0.000 0.316 114 A C -0.483 177.002 177.584 -0.165 0.000 1.229 114 A CA -0.425 51.546 52.037 -0.109 0.000 0.851 114 A CB 0.316 19.293 19.000 -0.037 0.000 1.165 114 A HN 0.992 nan 8.150 nan 0.000 0.513 115 I N -2.659 117.791 120.570 -0.200 0.000 3.095 115 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 115 I C -1.331 174.655 176.117 -0.219 0.000 1.196 115 I CA -1.434 59.755 61.300 -0.185 0.000 0.985 115 I CB 1.671 39.647 38.000 -0.039 0.000 1.250 115 I HN 0.661 nan 8.210 nan 0.000 0.446 116 W N 2.141 123.476 121.300 0.060 0.000 2.315 116 W HA 0.394 5.054 4.660 -0.000 0.000 0.316 116 W C 1.888 178.439 176.519 0.053 0.000 1.211 116 W CA 0.069 57.451 57.345 0.062 0.000 1.201 116 W CB 1.652 31.147 29.460 0.058 0.000 1.184 116 W HN 0.782 nan 8.180 nan 0.000 0.544 117 S N 2.026 117.929 115.700 0.338 0.000 2.359 117 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 117 S C 0.961 175.657 174.600 0.159 0.000 1.039 117 S CA 1.219 59.551 58.200 0.221 0.000 1.042 117 S CB -0.718 62.642 63.200 0.266 0.000 0.915 117 S HN 0.577 nan 8.310 nan 0.000 0.439 118 G N 0.345 109.232 108.800 0.146 0.000 3.251 118 G HA2 0.583 4.542 3.960 -0.000 0.000 0.248 118 G HA3 0.583 4.542 3.960 -0.000 0.000 0.248 118 G C -1.456 173.464 174.900 0.033 0.000 1.320 118 G CA -0.983 44.153 45.100 0.061 0.000 0.982 118 G HN 0.436 nan 8.290 nan 0.000 0.575 119 K N 0.718 121.091 120.400 -0.046 0.000 2.206 119 K HA 0.484 4.803 4.320 -0.000 0.000 0.264 119 K C -2.423 174.044 176.600 -0.222 0.000 0.967 119 K CA -1.535 54.697 56.287 -0.093 0.000 0.844 119 K CB 1.541 33.993 32.500 -0.079 0.000 1.099 119 K HN 0.057 nan 8.250 nan 0.000 0.441 120 P HA -0.005 nan 4.420 nan 0.000 0.263 120 P C -2.500 174.454 177.300 -0.577 0.000 1.175 120 P CA -0.590 62.175 63.100 -0.558 0.000 0.761 120 P CB 0.016 31.501 31.700 -0.358 0.000 0.794 121 P HA 0.280 nan 4.420 nan 0.000 0.279 121 P C -0.473 176.584 177.300 -0.405 0.000 1.282 121 P CA -0.099 62.667 63.100 -0.556 0.000 0.788 121 P CB 0.522 31.855 31.700 -0.612 0.000 1.139 122 I N -0.625 119.766 120.570 -0.297 0.000 2.693 122 I HA 0.283 4.452 4.170 -0.000 0.000 0.303 122 I C -0.492 175.484 176.117 -0.234 0.000 1.025 122 I CA -0.919 60.239 61.300 -0.236 0.000 1.086 122 I CB 1.380 39.260 38.000 -0.199 0.000 1.268 122 I HN 0.281 nan 8.210 nan 0.000 0.440 123 c N 3.518 121.999 118.600 -0.199 0.000 2.301 123 c HA 0.523 5.093 4.570 -0.000 0.000 0.323 123 c C 0.397 174.432 174.090 -0.093 0.000 1.265 123 c CA -0.523 55.705 56.329 -0.169 0.000 1.503 123 c CB 0.690 43.107 42.510 -0.156 0.000 2.195 123 c HN 0.704 nan 8.230 nan 0.000 0.477 124 E N 1.192 121.292 120.200 -0.167 0.000 2.212 124 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 124 E C 0.735 177.529 176.600 0.323 0.000 0.956 124 E CA -0.276 56.108 56.400 -0.027 0.000 0.825 124 E CB 0.947 30.446 29.700 -0.335 0.000 1.167 124 E HN 0.546 nan 8.360 nan 0.000 0.400 125 K N 1.888 122.452 120.400 0.274 0.000 2.589 125 K HA 0.251 4.571 4.320 -0.000 0.000 0.192 125 K C 0.634 177.201 176.600 -0.056 0.000 1.029 125 K CA 0.743 57.018 56.287 -0.020 0.000 1.031 125 K CB -1.289 31.215 32.500 0.007 0.000 0.821 125 K HN 0.493 nan 8.250 nan 0.000 0.502 126 V N 0.000 120.039 119.914 0.208 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.301 62.300 0.001 0.000 1.235 126 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556