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 3g8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGMMIL GETGKNPLTS YSFYGcYcGV GGKGTPKDAT DRccFVHDcc DATA SEQUENCE YGNLPDcSPK TDRYKYHREN GAIVcGKGTS cENRIcEcDR AAAIcFRKNL DATA SEQUENCE KTYNYIYRNY PDFLcKKESE Kc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.698 174.600 0.164 0.000 1.055 1 S CA 0.000 58.249 58.200 0.082 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 L N 0.891 122.236 121.223 0.204 0.000 2.261 2 L HA -0.038 4.301 4.340 -0.000 0.000 0.216 2 L C 2.450 179.439 176.870 0.199 0.000 1.114 2 L CA 1.131 56.142 54.840 0.285 0.000 0.777 2 L CB -0.598 41.608 42.059 0.246 0.000 0.910 2 L HN 0.693 nan 8.230 nan 0.000 0.440 3 L N -0.112 121.174 121.223 0.104 0.000 1.994 3 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 3 L C 2.525 179.437 176.870 0.070 0.000 1.071 3 L CA 1.558 56.434 54.840 0.061 0.000 0.745 3 L CB -0.022 42.049 42.059 0.019 0.000 0.892 3 L HN 0.206 nan 8.230 nan 0.000 0.431 4 E N -0.732 119.478 120.200 0.016 0.000 2.077 4 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 4 E C 1.792 178.522 176.600 0.217 0.000 0.989 4 E CA 1.256 57.680 56.400 0.040 0.000 0.800 4 E CB -0.317 29.130 29.700 -0.421 0.000 0.746 4 E HN 0.400 nan 8.360 nan 0.000 0.452 5 F N 0.974 120.972 119.950 0.082 0.000 2.102 5 F HA -0.066 4.461 4.527 0.000 0.000 0.298 5 F C 2.154 177.991 175.800 0.061 0.000 1.105 5 F CA 1.716 59.778 58.000 0.104 0.000 1.239 5 F CB -0.913 38.184 39.000 0.162 0.000 0.991 5 F HN 0.052 nan 8.300 nan 0.000 0.474 6 G N 0.273 109.080 108.800 0.012 0.000 2.440 6 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 6 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 6 G C 1.622 176.499 174.900 -0.037 0.000 1.154 6 G CA 1.003 46.043 45.100 -0.101 0.000 0.767 6 G HN 0.261 nan 8.290 nan 0.000 0.552 7 M N -0.164 119.472 119.600 0.059 0.000 2.175 7 M HA 0.132 4.612 4.480 -0.000 0.000 0.264 7 M C 2.509 178.895 176.300 0.143 0.000 1.063 7 M CA 0.975 56.342 55.300 0.112 0.000 1.119 7 M CB -0.870 31.832 32.600 0.172 0.000 1.377 7 M HN 0.330 nan 8.290 nan 0.000 0.415 8 M N -0.046 119.627 119.600 0.122 0.000 2.117 8 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 8 M C 2.014 178.312 176.300 -0.005 0.000 1.065 8 M CA 1.583 56.896 55.300 0.021 0.000 1.114 8 M CB -0.088 32.445 32.600 -0.111 0.000 1.361 8 M HN 0.120 nan 8.290 nan 0.000 0.408 9 I N 0.046 120.564 120.570 -0.087 0.000 2.179 9 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 9 I C 2.302 178.394 176.117 -0.041 0.000 1.088 9 I CA 0.907 62.136 61.300 -0.119 0.000 1.357 9 I CB -0.557 37.258 38.000 -0.308 0.000 1.051 9 I HN 0.340 nan 8.210 nan 0.000 0.409 10 L N 1.267 122.475 121.223 -0.025 0.000 2.042 10 L HA -0.130 4.209 4.340 -0.000 0.000 0.210 10 L C 2.300 179.189 176.870 0.032 0.000 1.076 10 L CA 2.327 57.172 54.840 0.007 0.000 0.749 10 L CB -1.229 40.836 42.059 0.010 0.000 0.893 10 L HN 0.209 nan 8.230 nan 0.000 0.432 11 G N -1.736 107.099 108.800 0.059 0.000 2.443 11 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 11 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 11 G C 1.511 176.450 174.900 0.065 0.000 1.131 11 G CA 0.835 45.983 45.100 0.080 0.000 0.775 11 G HN 0.457 nan 8.290 nan 0.000 0.547 12 E N 0.233 120.463 120.200 0.050 0.000 2.166 12 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 12 E C 2.689 179.315 176.600 0.043 0.000 0.967 12 E CA 1.495 57.920 56.400 0.043 0.000 0.840 12 E CB -0.070 29.647 29.700 0.029 0.000 0.795 12 E HN 0.392 nan 8.360 nan 0.000 0.470 13 T N -4.045 110.535 114.554 0.044 0.000 3.040 13 T HA 0.267 4.617 4.350 -0.000 0.000 0.252 13 T C 1.653 176.373 174.700 0.035 0.000 1.064 13 T CA 0.680 62.814 62.100 0.056 0.000 1.110 13 T CB 0.292 69.220 68.868 0.099 0.000 0.921 13 T HN 0.281 nan 8.240 nan 0.000 0.480 14 G N 1.591 110.406 108.800 0.025 0.000 2.179 14 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 14 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 14 G C -0.082 174.812 174.900 -0.011 0.000 0.977 14 G CA 0.163 45.268 45.100 0.009 0.000 0.641 14 G HN 0.646 nan 8.290 nan 0.000 0.533 15 K N 0.566 120.960 120.400 -0.010 0.000 2.164 15 K HA 0.399 4.718 4.320 -0.000 0.000 0.258 15 K C -0.072 176.501 176.600 -0.046 0.000 0.951 15 K CA -1.324 54.928 56.287 -0.060 0.000 0.844 15 K CB 1.148 33.565 32.500 -0.138 0.000 1.099 15 K HN 0.152 nan 8.250 nan 0.000 0.435 16 N N 4.428 123.084 118.700 -0.073 0.000 2.434 16 N HA -0.007 4.732 4.740 -0.000 0.000 0.268 16 N C -1.558 173.908 175.510 -0.073 0.000 1.256 16 N CA -1.318 51.696 53.050 -0.060 0.000 0.914 16 N CB 0.704 39.156 38.487 -0.058 0.000 1.088 16 N HN 0.235 nan 8.380 nan 0.000 0.478 17 P HA -0.116 nan 4.420 nan 0.000 0.220 17 P C 1.401 178.678 177.300 -0.037 0.000 1.148 17 P CA 1.006 64.097 63.100 -0.014 0.000 0.803 17 P CB 0.351 31.995 31.700 -0.094 0.000 0.782 18 L N -0.303 120.898 121.223 -0.036 0.000 2.217 18 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 18 L C 2.423 179.279 176.870 -0.024 0.000 1.107 18 L CA 2.010 56.841 54.840 -0.015 0.000 0.783 18 L CB -1.342 40.713 42.059 -0.006 0.000 0.919 18 L HN 0.139 nan 8.230 nan 0.000 0.442 19 T N -6.588 107.923 114.554 -0.073 0.000 3.037 19 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 19 T C 1.757 176.346 174.700 -0.184 0.000 1.073 19 T CA 0.477 62.519 62.100 -0.097 0.000 1.091 19 T CB 0.490 69.299 68.868 -0.099 0.000 0.935 19 T HN 0.041 nan 8.240 nan 0.000 0.488 20 S N -0.160 115.356 115.700 -0.307 0.000 2.527 20 S HA 0.306 4.776 4.470 -0.000 0.000 0.227 20 S C 0.162 174.362 174.600 -0.668 0.000 1.059 20 S CA -0.291 57.553 58.200 -0.594 0.000 0.919 20 S CB 0.041 62.601 63.200 -1.067 0.000 0.805 20 S HN 0.564 nan 8.310 nan 0.000 0.500 21 Y N 0.536 120.733 120.300 -0.172 0.000 2.707 21 Y HA 0.466 5.015 4.550 -0.001 0.000 0.249 21 Y C 1.520 177.387 175.900 -0.054 0.000 1.166 21 Y CA -0.511 57.443 58.100 -0.242 0.000 1.184 21 Y CB 0.373 38.456 38.460 -0.629 0.000 1.240 21 Y HN 0.073 nan 8.280 nan 0.000 0.547 22 S N -0.549 115.228 115.700 0.128 0.000 2.506 22 S HA 0.235 4.705 4.470 -0.000 0.000 0.219 22 S C 0.052 174.790 174.600 0.230 0.000 1.031 22 S CA -0.005 58.284 58.200 0.148 0.000 0.911 22 S CB 0.524 63.778 63.200 0.090 0.000 0.812 22 S HN 0.404 nan 8.310 nan 0.000 0.497 23 F N 1.979 121.994 119.950 0.108 0.000 2.794 23 F HA 0.401 4.930 4.527 0.004 0.000 0.353 23 F C -1.530 174.375 175.800 0.176 0.000 1.371 23 F CA -1.017 57.054 58.000 0.119 0.000 1.173 23 F CB 0.818 39.861 39.000 0.072 0.000 1.693 23 F HN 0.105 nan 8.300 nan 0.000 0.606 24 Y N 3.424 123.915 120.300 0.318 0.000 2.386 24 Y HA 0.588 5.137 4.550 -0.001 0.000 0.334 24 Y C 0.203 176.199 175.900 0.160 0.000 1.002 24 Y CA 0.234 58.427 58.100 0.154 0.000 1.068 24 Y CB 1.490 39.989 38.460 0.064 0.000 1.203 24 Y HN 0.687 nan 8.280 nan 0.000 0.443 25 G N 2.686 111.409 108.800 -0.129 0.000 2.564 25 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.273 25 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.273 25 G C 0.669 175.616 174.900 0.078 0.000 1.242 25 G CA 0.017 44.999 45.100 -0.195 0.000 0.951 25 G HN 0.911 nan 8.290 nan 0.000 0.564 26 c N -1.205 117.420 118.600 0.042 0.000 2.634 26 c HA 0.429 4.999 4.570 -0.000 0.000 0.268 26 c C 1.944 175.924 174.090 -0.184 0.000 1.322 26 c CA 1.355 57.688 56.329 0.005 0.000 1.737 26 c CB -1.027 41.463 42.510 -0.034 0.000 1.976 26 c HN 0.491 nan 8.230 nan 0.000 0.547 27 Y N -1.729 118.676 120.300 0.176 0.000 2.452 27 Y HA 0.237 4.785 4.550 -0.002 0.000 0.262 27 Y C 1.405 177.448 175.900 0.238 0.000 1.089 27 Y CA -0.154 58.072 58.100 0.210 0.000 1.262 27 Y CB -0.021 38.585 38.460 0.243 0.000 1.236 27 Y HN 0.070 nan 8.280 nan 0.000 0.512 28 c N 2.452 121.289 118.600 0.395 0.000 2.210 28 c HA 0.716 5.285 4.570 -0.000 0.000 0.377 28 c C 1.039 175.304 174.090 0.292 0.000 1.037 28 c CA 0.217 56.767 56.329 0.369 0.000 1.405 28 c CB -1.673 41.088 42.510 0.418 0.000 1.802 28 c HN 0.693 nan 8.230 nan 0.000 0.495 29 G N 1.836 110.764 108.800 0.213 0.000 2.352 29 G HA2 0.296 4.256 3.960 -0.000 0.000 0.283 29 G HA3 0.296 4.256 3.960 -0.000 0.000 0.283 29 G C -1.216 173.723 174.900 0.067 0.000 1.308 29 G CA -0.640 44.523 45.100 0.106 0.000 0.892 29 G HN 0.359 nan 8.290 nan 0.000 0.504 30 V N 0.883 120.787 119.914 -0.017 0.000 2.649 30 V HA 0.552 4.672 4.120 -0.000 0.000 0.292 30 V C 1.631 177.716 176.094 -0.015 0.000 1.055 30 V CA 1.330 63.626 62.300 -0.006 0.000 1.023 30 V CB 0.722 32.520 31.823 -0.041 0.000 0.992 30 V HN 2.690 nan 8.190 nan 0.000 0.480 31 G N 3.168 111.973 108.800 0.008 0.000 2.225 31 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.264 31 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.264 31 G C 0.494 175.357 174.900 -0.061 0.000 1.060 31 G CA -0.188 44.906 45.100 -0.009 0.000 0.833 31 G HN 1.499 nan 8.290 nan 0.000 0.498 32 G N -0.019 108.730 108.800 -0.085 0.000 2.305 32 G HA2 0.534 4.494 3.960 -0.000 0.000 0.243 32 G HA3 0.534 4.494 3.960 -0.000 0.000 0.243 32 G C 0.312 174.945 174.900 -0.445 0.000 1.288 32 G CA 0.807 45.661 45.100 -0.410 0.000 0.901 32 G HN 1.326 nan 8.290 nan 0.000 0.516 33 K N 1.200 121.196 120.400 -0.673 0.000 2.571 33 K HA 0.793 5.113 4.320 -0.000 0.000 0.289 33 K C 0.457 176.967 176.600 -0.151 0.000 1.028 33 K CA -0.448 55.701 56.287 -0.230 0.000 0.895 33 K CB 1.028 33.478 32.500 -0.082 0.000 1.534 33 K HN 1.823 nan 8.250 nan 0.000 0.421 34 G N 0.470 109.307 108.800 0.062 0.000 2.525 34 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 34 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 34 G C -0.516 174.491 174.900 0.179 0.000 1.238 34 G CA 0.030 45.178 45.100 0.082 0.000 0.926 34 G HN 1.359 nan 8.290 nan 0.000 0.574 35 T N -0.573 114.039 114.554 0.096 0.000 2.829 35 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 35 T C -2.759 171.953 174.700 0.021 0.000 0.999 35 T CA -1.273 60.824 62.100 -0.005 0.000 0.983 35 T CB 2.252 71.069 68.868 -0.084 0.000 0.968 35 T HN 0.534 nan 8.240 nan 0.000 0.446 36 P HA 0.110 nan 4.420 nan 0.000 0.263 36 P C 0.618 177.827 177.300 -0.152 0.000 1.175 36 P CA -0.293 62.768 63.100 -0.065 0.000 0.761 36 P CB 0.530 32.110 31.700 -0.200 0.000 0.794 37 K N 1.774 122.021 120.400 -0.254 0.000 2.228 37 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 37 K C 0.704 177.044 176.600 -0.434 0.000 1.051 37 K CA 1.339 57.328 56.287 -0.495 0.000 0.960 37 K CB -0.289 31.586 32.500 -1.042 0.000 0.743 37 K HN 0.677 nan 8.250 nan 0.000 0.458 38 D N -2.965 117.268 120.400 -0.278 0.000 2.838 38 D HA 0.230 4.870 4.640 -0.000 0.000 0.334 38 D C 0.554 176.849 176.300 -0.008 0.000 1.315 38 D CA -0.069 53.860 54.000 -0.120 0.000 0.917 38 D CB 0.190 40.936 40.800 -0.089 0.000 1.435 38 D HN -0.166 nan 8.370 nan 0.000 0.517 39 A N -0.152 122.695 122.820 0.045 0.000 1.902 39 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 39 A C 1.985 179.636 177.584 0.112 0.000 1.181 39 A CA 2.650 54.726 52.037 0.064 0.000 0.623 39 A CB -1.354 17.689 19.000 0.072 0.000 0.818 39 A HN 0.622 nan 8.150 nan 0.000 0.443 40 T N -0.167 114.489 114.554 0.171 0.000 2.684 40 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 40 T C 1.749 176.622 174.700 0.287 0.000 1.036 40 T CA 1.776 64.026 62.100 0.249 0.000 1.148 40 T CB -0.457 68.492 68.868 0.136 0.000 0.863 40 T HN 0.563 nan 8.240 nan 0.000 0.436 41 D N 0.595 121.163 120.400 0.281 0.000 2.149 41 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 41 D C 2.259 178.692 176.300 0.221 0.000 0.990 41 D CA 0.985 55.166 54.000 0.302 0.000 0.839 41 D CB -0.197 40.709 40.800 0.177 0.000 0.948 41 D HN 0.289 nan 8.370 nan 0.000 0.460 42 R N -0.537 120.031 120.500 0.113 0.000 2.148 42 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 42 R C 2.236 178.595 176.300 0.098 0.000 1.103 42 R CA 1.244 57.388 56.100 0.072 0.000 0.983 42 R CB -0.388 29.917 30.300 0.009 0.000 0.874 42 R HN 0.239 nan 8.270 nan 0.000 0.451 43 c N -0.296 118.336 118.600 0.053 0.000 2.401 43 c HA -0.170 4.400 4.570 -0.000 0.000 0.276 43 c C 2.858 176.915 174.090 -0.056 0.000 1.233 43 c CA 0.548 56.813 56.329 -0.107 0.000 1.753 43 c CB -1.116 41.172 42.510 -0.372 0.000 2.029 43 c HN 0.673 nan 8.230 nan 0.000 0.478 44 c N -0.069 118.626 118.600 0.158 0.000 2.446 44 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 44 c C 2.447 176.659 174.090 0.202 0.000 1.275 44 c CA 0.930 57.415 56.329 0.260 0.000 1.727 44 c CB -1.626 41.138 42.510 0.422 0.000 2.010 44 c HN 0.676 nan 8.230 nan 0.000 0.486 45 F N 1.965 121.893 119.950 -0.038 0.000 2.065 45 F HA -0.189 4.339 4.527 0.002 0.000 0.298 45 F C 2.200 177.892 175.800 -0.181 0.000 1.112 45 F CA 2.026 59.835 58.000 -0.319 0.000 1.212 45 F CB -0.663 37.922 39.000 -0.692 0.000 0.975 45 F HN 0.048 nan 8.300 nan 0.000 0.476 46 V N 0.516 120.279 119.914 -0.252 0.000 2.343 46 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 46 V C 2.592 178.520 176.094 -0.277 0.000 1.051 46 V CA 2.309 64.415 62.300 -0.322 0.000 1.036 46 V CB -1.117 30.628 31.823 -0.130 0.000 0.654 46 V HN 0.546 nan 8.190 nan 0.000 0.451 47 H N 0.202 119.098 119.070 -0.290 0.000 2.352 47 H HA -0.194 4.362 4.556 0.000 0.000 0.299 47 H C 2.160 177.254 175.328 -0.389 0.000 1.097 47 H CA 2.087 57.919 56.048 -0.360 0.000 1.311 47 H CB 0.028 29.585 29.762 -0.341 0.000 1.377 47 H HN 0.410 nan 8.280 nan 0.000 0.504 48 D N 0.007 120.266 120.400 -0.236 0.000 2.123 48 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 48 D C 2.541 178.696 176.300 -0.241 0.000 0.992 48 D CA 1.157 55.040 54.000 -0.195 0.000 0.833 48 D CB -0.744 40.045 40.800 -0.019 0.000 0.954 48 D HN 0.366 nan 8.370 nan 0.000 0.455 49 c N 0.026 118.405 118.600 -0.367 0.000 2.425 49 c HA -0.126 4.444 4.570 -0.000 0.000 0.277 49 c C 3.037 176.991 174.090 -0.226 0.000 1.280 49 c CA 0.058 56.186 56.329 -0.334 0.000 1.744 49 c CB -0.974 41.246 42.510 -0.483 0.000 1.989 49 c HN 0.487 nan 8.230 nan 0.000 0.491 50 c N -0.345 118.100 118.600 -0.258 0.000 2.432 50 c HA -0.117 4.453 4.570 -0.000 0.000 0.277 50 c C 2.639 176.681 174.090 -0.081 0.000 1.249 50 c CA 0.980 57.194 56.329 -0.192 0.000 1.725 50 c CB -1.424 40.934 42.510 -0.253 0.000 2.028 50 c HN 0.647 nan 8.230 nan 0.000 0.477 51 Y N 1.177 121.268 120.300 -0.349 0.000 2.200 51 Y HA 0.054 4.607 4.550 0.005 0.000 0.290 51 Y C 2.711 178.509 175.900 -0.170 0.000 1.137 51 Y CA 1.355 59.291 58.100 -0.273 0.000 1.163 51 Y CB -1.483 36.803 38.460 -0.290 0.000 0.988 51 Y HN 0.398 nan 8.280 nan 0.000 0.518 52 G N -0.547 108.260 108.800 0.012 0.000 2.479 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 52 G C 1.472 176.347 174.900 -0.042 0.000 1.115 52 G CA 0.794 45.881 45.100 -0.020 0.000 0.757 52 G HN 0.448 nan 8.290 nan 0.000 0.560 53 N N -0.065 118.600 118.700 -0.058 0.000 2.370 53 N HA 0.116 4.856 4.740 -0.000 0.000 0.198 53 N C 0.208 175.681 175.510 -0.062 0.000 1.156 53 N CA -0.142 52.871 53.050 -0.061 0.000 0.839 53 N CB -0.036 38.407 38.487 -0.073 0.000 0.989 53 N HN 0.211 nan 8.380 nan 0.000 0.468 54 L N 1.391 122.573 121.223 -0.068 0.000 2.839 54 L HA 0.349 4.689 4.340 -0.000 0.000 0.259 54 L C -1.698 175.124 176.870 -0.080 0.000 1.369 54 L CA -1.068 53.721 54.840 -0.084 0.000 0.845 54 L CB 1.286 43.270 42.059 -0.124 0.000 1.181 54 L HN -0.061 nan 8.230 nan 0.000 0.529 55 P HA -0.153 nan 4.420 nan 0.000 0.223 55 P C 0.651 177.923 177.300 -0.046 0.000 1.151 55 P CA 1.090 64.162 63.100 -0.047 0.000 0.787 55 P CB 0.166 31.846 31.700 -0.033 0.000 0.788 56 D N -1.223 119.148 120.400 -0.048 0.000 2.336 56 D HA -0.003 4.637 4.640 -0.000 0.000 0.229 56 D C 0.288 176.557 176.300 -0.052 0.000 1.061 56 D CA -0.114 53.860 54.000 -0.043 0.000 0.875 56 D CB -0.644 40.133 40.800 -0.038 0.000 0.904 56 D HN 0.108 nan 8.370 nan 0.000 0.525 57 c N -0.942 117.616 118.600 -0.070 0.000 3.028 57 c HA 0.656 5.226 4.570 -0.000 0.000 0.338 57 c C 0.010 174.039 174.090 -0.100 0.000 1.366 57 c CA -0.763 55.515 56.329 -0.085 0.000 1.610 57 c CB 1.783 44.227 42.510 -0.110 0.000 2.063 57 c HN 0.102 nan 8.230 nan 0.000 0.463 58 S N 1.421 117.056 115.700 -0.107 0.000 2.130 58 S HA 0.245 4.714 4.470 -0.000 0.000 0.165 58 S C -2.113 172.384 174.600 -0.171 0.000 1.677 58 S CA -0.415 57.718 58.200 -0.112 0.000 1.227 58 S CB 0.505 63.669 63.200 -0.060 0.000 1.115 58 S HN 0.600 nan 8.310 nan 0.000 0.452 59 P HA -0.100 nan 4.420 nan 0.000 0.218 59 P C 1.011 178.080 177.300 -0.386 0.000 1.148 59 P CA 1.149 63.891 63.100 -0.596 0.000 0.822 59 P CB 0.181 31.009 31.700 -1.454 0.000 0.784 60 K N -1.176 119.099 120.400 -0.207 0.000 2.296 60 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 60 K C 1.710 178.333 176.600 0.037 0.000 1.048 60 K CA 1.726 58.025 56.287 0.019 0.000 0.966 60 K CB -0.334 32.215 32.500 0.082 0.000 0.754 60 K HN 0.311 nan 8.250 nan 0.000 0.466 61 T N -2.647 111.905 114.554 -0.004 0.000 2.959 61 T HA 0.021 4.371 4.350 -0.000 0.000 0.254 61 T C 0.391 175.098 174.700 0.010 0.000 1.003 61 T CA -0.359 61.747 62.100 0.011 0.000 0.950 61 T CB 0.155 69.025 68.868 0.004 0.000 1.090 61 T HN -0.156 nan 8.240 nan 0.000 0.503 62 D N 2.957 123.362 120.400 0.008 0.000 2.352 62 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 62 D C 0.070 176.415 176.300 0.074 0.000 1.224 62 D CA -0.366 53.653 54.000 0.032 0.000 0.879 62 D CB 0.562 41.374 40.800 0.021 0.000 1.057 62 D HN 0.112 nan 8.370 nan 0.000 0.491 63 R N 2.963 123.485 120.500 0.037 0.000 2.643 63 R HA 0.206 4.546 4.340 -0.000 0.000 0.270 63 R C -0.113 176.240 176.300 0.088 0.000 1.061 63 R CA -0.013 56.081 56.100 -0.011 0.000 1.107 63 R CB 0.070 30.357 30.300 -0.022 0.000 0.999 63 R HN 0.528 nan 8.270 nan 0.000 0.460 64 Y N -2.253 118.092 120.300 0.076 0.000 2.689 64 Y HA 0.600 5.148 4.550 -0.004 0.000 0.333 64 Y C -0.995 174.979 175.900 0.123 0.000 1.190 64 Y CA -1.476 56.675 58.100 0.085 0.000 1.063 64 Y CB 1.312 39.820 38.460 0.080 0.000 1.294 64 Y HN 0.300 nan 8.280 nan 0.000 0.466 65 K N 1.112 121.755 120.400 0.406 0.000 2.207 65 K HA 0.557 4.877 4.320 -0.000 0.000 0.255 65 K C -1.760 175.125 176.600 0.475 0.000 0.941 65 K CA -0.870 55.596 56.287 0.299 0.000 0.825 65 K CB 2.130 34.730 32.500 0.167 0.000 1.119 65 K HN 0.778 nan 8.250 nan 0.000 0.430 66 Y N -0.334 120.126 120.300 0.266 0.000 2.615 66 Y HA 0.557 5.107 4.550 -0.001 0.000 0.341 66 Y C -0.667 175.356 175.900 0.205 0.000 1.089 66 Y CA -0.994 57.229 58.100 0.204 0.000 1.049 66 Y CB 1.322 39.904 38.460 0.204 0.000 1.296 66 Y HN 0.742 nan 8.280 nan 0.000 0.470 67 H N -0.493 118.646 119.070 0.114 0.000 3.110 67 H HA 0.678 5.234 4.556 -0.001 0.000 0.277 67 H C -1.485 173.933 175.328 0.149 0.000 1.571 67 H CA -1.419 54.631 56.048 0.003 0.000 1.206 67 H CB 1.640 31.397 29.762 -0.009 0.000 1.852 67 H HN 0.815 nan 8.280 nan 0.000 0.629 68 R N 0.078 120.693 120.500 0.191 0.000 2.686 68 R HA 0.416 4.756 4.340 -0.000 0.000 0.286 68 R C -1.023 175.389 176.300 0.186 0.000 0.969 68 R CA -0.681 55.494 56.100 0.126 0.000 0.898 68 R CB 2.419 32.791 30.300 0.121 0.000 1.183 68 R HN 0.624 nan 8.270 nan 0.000 0.456 69 E N 1.589 121.854 120.200 0.109 0.000 2.241 69 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 69 E C -0.890 175.748 176.600 0.063 0.000 0.882 69 E CA -0.742 55.723 56.400 0.108 0.000 0.769 69 E CB 1.661 31.432 29.700 0.118 0.000 1.185 69 E HN 0.546 nan 8.360 nan 0.000 0.415 70 N N 2.247 120.980 118.700 0.056 0.000 2.735 70 N HA -0.263 4.477 4.740 -0.000 0.000 0.248 70 N C 0.665 176.197 175.510 0.038 0.000 1.083 70 N CA 1.527 54.601 53.050 0.040 0.000 0.703 70 N CB -0.919 37.587 38.487 0.033 0.000 1.005 70 N HN 0.966 nan 8.380 nan 0.000 0.550 71 G N -2.815 106.012 108.800 0.046 0.000 2.234 71 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.260 71 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.260 71 G C 0.256 175.184 174.900 0.047 0.000 0.987 71 G CA 0.643 45.770 45.100 0.045 0.000 0.625 71 G HN 1.294 nan 8.290 nan 0.000 0.532 72 A N 0.018 122.862 122.820 0.040 0.000 2.312 72 A HA 0.797 5.117 4.320 -0.000 0.000 0.328 72 A C 0.409 178.009 177.584 0.026 0.000 1.158 72 A CA -0.603 51.450 52.037 0.027 0.000 0.821 72 A CB 0.665 19.673 19.000 0.012 0.000 1.170 72 A HN 0.752 nan 8.150 nan 0.000 0.490 73 I N 1.686 122.270 120.570 0.022 0.000 2.668 73 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 73 I C -0.523 175.566 176.117 -0.047 0.000 1.168 73 I CA 0.412 61.726 61.300 0.024 0.000 1.424 73 I CB 0.564 38.548 38.000 -0.026 0.000 1.377 73 I HN 0.232 nan 8.210 nan 0.000 0.560 74 V N 6.578 126.414 119.914 -0.131 0.000 2.407 74 V HA 0.205 4.325 4.120 -0.000 0.000 0.291 74 V C -0.061 175.907 176.094 -0.209 0.000 1.018 74 V CA -0.761 61.395 62.300 -0.240 0.000 0.842 74 V CB 1.467 33.041 31.823 -0.415 0.000 0.996 74 V HN 0.836 nan 8.190 nan 0.000 0.426 75 c N 4.404 122.960 118.600 -0.074 0.000 2.653 75 c HA 0.473 5.043 4.570 -0.000 0.000 0.421 75 c C 1.524 175.651 174.090 0.061 0.000 1.334 75 c CA 0.016 56.347 56.329 0.004 0.000 1.885 75 c CB -0.100 42.362 42.510 -0.079 0.000 2.645 75 c HN 1.071 nan 8.230 nan 0.000 0.601 76 G N 2.242 111.141 108.800 0.164 0.000 2.667 76 G HA2 0.243 4.203 3.960 -0.000 0.000 0.250 76 G HA3 0.243 4.203 3.960 -0.000 0.000 0.250 76 G C -0.495 174.470 174.900 0.108 0.000 1.212 76 G CA -0.521 44.693 45.100 0.189 0.000 0.874 76 G HN 0.814 nan 8.290 nan 0.000 0.561 77 K N 1.003 121.462 120.400 0.097 0.000 2.231 77 K HA 0.402 4.722 4.320 -0.000 0.000 0.275 77 K C 0.621 177.253 176.600 0.053 0.000 1.105 77 K CA -0.129 56.193 56.287 0.058 0.000 0.931 77 K CB 0.969 33.498 32.500 0.049 0.000 1.296 77 K HN 0.526 nan 8.250 nan 0.000 0.446 78 G N 0.846 109.672 108.800 0.043 0.000 3.119 78 G HA2 0.260 4.220 3.960 -0.000 0.000 0.206 78 G HA3 0.260 4.220 3.960 -0.000 0.000 0.206 78 G C -0.214 174.699 174.900 0.021 0.000 1.313 78 G CA -0.586 44.541 45.100 0.044 0.000 1.010 78 G HN 0.493 nan 8.290 nan 0.000 0.578 79 T N -2.082 112.483 114.554 0.020 0.000 2.795 79 T HA 0.165 4.515 4.350 -0.000 0.000 0.314 79 T C 1.726 176.419 174.700 -0.011 0.000 1.069 79 T CA 0.807 62.909 62.100 0.004 0.000 1.071 79 T CB 1.070 69.941 68.868 0.005 0.000 0.988 79 T HN 0.640 nan 8.240 nan 0.000 0.543 80 S N -0.226 115.463 115.700 -0.019 0.000 2.370 80 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 80 S C 2.182 176.755 174.600 -0.045 0.000 1.033 80 S CA 1.466 59.647 58.200 -0.031 0.000 1.011 80 S CB -1.058 62.124 63.200 -0.029 0.000 0.852 80 S HN 0.804 nan 8.310 nan 0.000 0.457 81 c N 1.304 119.879 118.600 -0.041 0.000 2.436 81 c HA -0.034 4.536 4.570 -0.000 0.000 0.277 81 c C 2.608 176.660 174.090 -0.063 0.000 1.241 81 c CA 1.111 57.406 56.329 -0.056 0.000 1.721 81 c CB -1.526 40.956 42.510 -0.046 0.000 2.043 81 c HN 0.701 nan 8.230 nan 0.000 0.472 82 E N 0.806 120.988 120.200 -0.030 0.000 2.085 82 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 82 E C 1.823 178.344 176.600 -0.131 0.000 0.994 82 E CA 1.311 57.700 56.400 -0.018 0.000 0.801 82 E CB -0.210 29.530 29.700 0.068 0.000 0.743 82 E HN 0.598 nan 8.360 nan 0.000 0.453 83 N N 0.665 119.307 118.700 -0.098 0.000 2.084 83 N HA -0.123 4.616 4.740 -0.000 0.000 0.190 83 N C 1.673 177.087 175.510 -0.161 0.000 1.030 83 N CA 1.023 53.998 53.050 -0.124 0.000 0.849 83 N CB -0.215 38.229 38.487 -0.071 0.000 1.012 83 N HN 0.112 nan 8.380 nan 0.000 0.423 84 R N 0.324 120.746 120.500 -0.131 0.000 2.075 84 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 84 R C 2.231 178.436 176.300 -0.159 0.000 1.126 84 R CA 0.790 56.813 56.100 -0.129 0.000 0.963 84 R CB -0.298 29.940 30.300 -0.102 0.000 0.858 84 R HN 0.243 nan 8.270 nan 0.000 0.435 85 I N -0.125 120.332 120.570 -0.188 0.000 2.202 85 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 85 I C 2.764 178.716 176.117 -0.275 0.000 1.091 85 I CA 0.961 62.146 61.300 -0.192 0.000 1.368 85 I CB -0.390 37.514 38.000 -0.159 0.000 1.058 85 I HN 0.310 nan 8.210 nan 0.000 0.410 86 c N 1.237 119.476 118.600 -0.601 0.000 2.413 86 c HA -0.167 4.403 4.570 -0.000 0.000 0.276 86 c C 2.842 176.714 174.090 -0.363 0.000 1.248 86 c CA 1.221 57.041 56.329 -0.849 0.000 1.742 86 c CB -0.977 40.914 42.510 -1.030 0.000 2.017 86 c HN 0.446 nan 8.230 nan 0.000 0.481 87 E N -0.124 119.924 120.200 -0.253 0.000 2.110 87 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 87 E C 2.286 178.808 176.600 -0.130 0.000 0.988 87 E CA 1.511 57.813 56.400 -0.162 0.000 0.804 87 E CB -0.748 28.875 29.700 -0.129 0.000 0.745 87 E HN 0.767 nan 8.360 nan 0.000 0.458 88 c N 1.441 119.969 118.600 -0.121 0.000 2.413 88 c HA -0.157 4.412 4.570 -0.000 0.000 0.276 88 c C 2.293 176.345 174.090 -0.063 0.000 1.236 88 c CA 0.860 57.127 56.329 -0.104 0.000 1.735 88 c CB -0.827 41.627 42.510 -0.094 0.000 2.031 88 c HN 0.403 nan 8.230 nan 0.000 0.474 89 D N -0.087 120.264 120.400 -0.082 0.000 2.097 89 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 89 D C 2.295 178.594 176.300 -0.002 0.000 0.984 89 D CA 0.921 54.845 54.000 -0.127 0.000 0.826 89 D CB -0.553 40.250 40.800 0.006 0.000 0.973 89 D HN 0.481 nan 8.370 nan 0.000 0.460 90 R N 0.732 121.190 120.500 -0.070 0.000 2.083 90 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 90 R C 2.085 178.337 176.300 -0.080 0.000 1.137 90 R CA 1.615 57.663 56.100 -0.086 0.000 0.951 90 R CB -0.206 30.024 30.300 -0.117 0.000 0.851 90 R HN 0.114 nan 8.270 nan 0.000 0.434 91 A N 0.677 123.442 122.820 -0.091 0.000 1.908 91 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 91 A C 2.368 179.858 177.584 -0.157 0.000 1.181 91 A CA 1.807 53.779 52.037 -0.107 0.000 0.627 91 A CB -0.811 18.126 19.000 -0.105 0.000 0.818 91 A HN 0.576 nan 8.150 nan 0.000 0.445 92 A N -0.201 122.516 122.820 -0.171 0.000 1.873 92 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 92 A C 2.538 179.819 177.584 -0.505 0.000 1.186 92 A CA 2.102 53.910 52.037 -0.382 0.000 0.616 92 A CB -1.110 17.692 19.000 -0.330 0.000 0.823 92 A HN 1.089 nan 8.150 nan 0.000 0.442 93 A N -0.065 122.667 122.820 -0.146 0.000 1.908 93 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 93 A C 2.125 179.669 177.584 -0.067 0.000 1.181 93 A CA 1.645 53.656 52.037 -0.044 0.000 0.627 93 A CB -0.643 18.371 19.000 0.023 0.000 0.818 93 A HN 0.507 nan 8.150 nan 0.000 0.445 94 I N -1.085 119.433 120.570 -0.087 0.000 2.315 94 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 94 I C 2.674 178.746 176.117 -0.074 0.000 1.117 94 I CA 1.074 62.339 61.300 -0.059 0.000 1.404 94 I CB -0.425 37.541 38.000 -0.056 0.000 1.071 94 I HN 0.561 nan 8.210 nan 0.000 0.419 95 c N 1.016 119.518 118.600 -0.163 0.000 2.413 95 c HA -0.231 4.339 4.570 -0.000 0.000 0.276 95 c C 2.801 176.835 174.090 -0.094 0.000 1.236 95 c CA 0.841 57.068 56.329 -0.171 0.000 1.735 95 c CB -1.062 41.279 42.510 -0.282 0.000 2.031 95 c HN 0.422 nan 8.230 nan 0.000 0.474 96 F N 1.166 121.046 119.950 -0.116 0.000 2.095 96 F HA -0.072 4.453 4.527 -0.002 0.000 0.298 96 F C 2.659 178.441 175.800 -0.030 0.000 1.104 96 F CA 1.843 59.752 58.000 -0.151 0.000 1.232 96 F CB -1.170 37.530 39.000 -0.500 0.000 0.987 96 F HN 0.250 nan 8.300 nan 0.000 0.475 97 R N 1.142 121.730 120.500 0.146 0.000 2.083 97 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 97 R C 2.016 178.369 176.300 0.089 0.000 1.137 97 R CA 1.670 57.831 56.100 0.102 0.000 0.951 97 R CB -0.361 29.974 30.300 0.058 0.000 0.851 97 R HN 0.255 nan 8.270 nan 0.000 0.434 98 K N -0.127 120.311 120.400 0.064 0.000 2.362 98 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 98 K C 1.033 177.680 176.600 0.078 0.000 1.046 98 K CA 0.889 57.208 56.287 0.054 0.000 0.952 98 K CB 0.048 32.563 32.500 0.026 0.000 0.753 98 K HN 0.239 nan 8.250 nan 0.000 0.466 99 N N 0.416 119.187 118.700 0.118 0.000 2.204 99 N HA 0.106 4.846 4.740 -0.000 0.000 0.219 99 N C 1.150 176.784 175.510 0.206 0.000 1.151 99 N CA 0.064 53.203 53.050 0.149 0.000 0.867 99 N CB 0.558 39.136 38.487 0.152 0.000 1.043 99 N HN 0.097 nan 8.380 nan 0.000 0.516 100 L N 1.388 122.726 121.223 0.191 0.000 2.081 100 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 100 L C 2.389 179.370 176.870 0.186 0.000 1.080 100 L CA 1.456 56.411 54.840 0.193 0.000 0.754 100 L CB -0.298 41.830 42.059 0.116 0.000 0.893 100 L HN 0.239 nan 8.230 nan 0.000 0.433 101 K N -0.379 120.105 120.400 0.140 0.000 2.360 101 K HA -0.143 4.177 4.320 -0.000 0.000 0.201 101 K C 1.304 177.988 176.600 0.140 0.000 1.046 101 K CA 1.726 58.084 56.287 0.118 0.000 0.940 101 K CB -0.455 32.096 32.500 0.085 0.000 0.748 101 K HN 0.403 nan 8.250 nan 0.000 0.465 102 T N -3.490 111.171 114.554 0.178 0.000 3.091 102 T HA 0.076 4.426 4.350 -0.000 0.000 0.277 102 T C -0.094 174.764 174.700 0.264 0.000 0.996 102 T CA -0.815 61.397 62.100 0.186 0.000 0.897 102 T CB -0.406 68.550 68.868 0.148 0.000 1.109 102 T HN 0.245 nan 8.240 nan 0.000 0.534 103 Y N 3.078 123.486 120.300 0.180 0.000 2.712 103 Y HA 0.354 4.904 4.550 -0.001 0.000 0.333 103 Y C 0.056 176.134 175.900 0.296 0.000 1.225 103 Y CA 0.069 58.308 58.100 0.232 0.000 1.499 103 Y CB 0.326 38.867 38.460 0.135 0.000 1.288 103 Y HN 0.212 nan 8.280 nan 0.000 0.575 104 N N 5.117 123.922 118.700 0.174 0.000 2.480 104 N HA 0.074 4.813 4.740 -0.000 0.000 0.289 104 N C -0.277 175.340 175.510 0.178 0.000 1.073 104 N CA -0.489 52.692 53.050 0.218 0.000 0.885 104 N CB 0.398 38.929 38.487 0.074 0.000 1.421 104 N HN 0.646 nan 8.380 nan 0.000 0.503 105 Y N 1.953 122.329 120.300 0.127 0.000 2.365 105 Y HA -0.128 4.422 4.550 0.001 0.000 0.287 105 Y C 1.982 177.828 175.900 -0.089 0.000 1.162 105 Y CA 0.640 58.804 58.100 0.108 0.000 1.260 105 Y CB -0.169 38.354 38.460 0.106 0.000 0.976 105 Y HN 0.606 nan 8.280 nan 0.000 0.548 106 I N -1.209 119.312 120.570 -0.082 0.000 2.567 106 I HA -0.296 3.874 4.170 -0.000 0.000 0.257 106 I C 1.282 177.167 176.117 -0.386 0.000 1.184 106 I CA 1.425 62.564 61.300 -0.269 0.000 1.451 106 I CB -0.425 37.341 38.000 -0.389 0.000 1.089 106 I HN 0.083 nan 8.210 nan 0.000 0.441 107 Y N 0.484 120.589 120.300 -0.325 0.000 2.490 107 Y HA 0.237 4.787 4.550 0.000 0.000 0.281 107 Y C 1.135 176.689 175.900 -0.576 0.000 1.174 107 Y CA -0.265 57.483 58.100 -0.586 0.000 1.295 107 Y CB -0.628 37.159 38.460 -1.123 0.000 1.062 107 Y HN -0.056 nan 8.280 nan 0.000 0.522 108 R N 1.766 122.115 120.500 -0.251 0.000 2.570 108 R HA -0.033 4.307 4.340 -0.000 0.000 0.277 108 R C 0.386 176.506 176.300 -0.299 0.000 1.039 108 R CA 0.304 56.302 56.100 -0.170 0.000 1.065 108 R CB 0.006 30.238 30.300 -0.113 0.000 0.964 108 R HN 0.330 nan 8.270 nan 0.000 0.428 109 N N 0.807 119.127 118.700 -0.633 0.000 2.714 109 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 109 N C -0.858 174.260 175.510 -0.653 0.000 1.117 109 N CA 0.883 53.157 53.050 -1.294 0.000 0.719 109 N CB -1.402 36.607 38.487 -0.797 0.000 1.081 109 N HN 0.552 nan 8.380 nan 0.000 0.557 110 Y N 2.724 122.789 120.300 -0.391 0.000 2.632 110 Y HA 0.140 4.689 4.550 -0.001 0.000 0.329 110 Y C -1.590 174.320 175.900 0.016 0.000 1.174 110 Y CA -1.104 56.922 58.100 -0.123 0.000 1.469 110 Y CB 0.618 39.051 38.460 -0.044 0.000 1.242 110 Y HN 0.078 nan 8.280 nan 0.000 0.540 111 P HA 0.015 nan 4.420 nan 0.000 0.276 111 P C -0.273 177.032 177.300 0.009 0.000 1.230 111 P CA 0.015 63.064 63.100 -0.084 0.000 0.776 111 P CB 1.329 32.942 31.700 -0.145 0.000 0.888 112 D N 2.129 122.614 120.400 0.142 0.000 2.182 112 D HA -0.215 4.424 4.640 -0.000 0.000 0.201 112 D C 1.365 177.728 176.300 0.105 0.000 0.986 112 D CA 0.935 55.009 54.000 0.123 0.000 0.847 112 D CB -0.519 40.343 40.800 0.103 0.000 0.942 112 D HN 0.302 nan 8.370 nan 0.000 0.467 113 F N 0.601 120.537 119.950 -0.023 0.000 2.202 113 F HA -0.060 4.466 4.527 -0.001 0.000 0.301 113 F C 1.615 177.398 175.800 -0.028 0.000 1.082 113 F CA 1.112 59.096 58.000 -0.028 0.000 1.313 113 F CB -0.008 38.968 39.000 -0.039 0.000 1.024 113 F HN 0.021 nan 8.300 nan 0.000 0.495 114 L N -0.961 120.245 121.223 -0.028 0.000 2.599 114 L HA -0.081 4.259 4.340 -0.000 0.000 0.230 114 L C 1.239 178.142 176.870 0.056 0.000 1.141 114 L CA 0.037 54.844 54.840 -0.054 0.000 0.877 114 L CB -0.730 41.260 42.059 -0.115 0.000 1.009 114 L HN 0.197 nan 8.230 nan 0.000 0.447 115 c N -0.535 118.091 118.600 0.042 0.000 2.780 115 c HA 0.087 4.657 4.570 -0.000 0.000 0.287 115 c C 1.359 175.422 174.090 -0.046 0.000 1.288 115 c CA -0.566 55.787 56.329 0.041 0.000 1.713 115 c CB -1.105 41.432 42.510 0.047 0.000 1.955 115 c HN 0.273 nan 8.230 nan 0.000 0.613 116 K N 2.130 122.452 120.400 -0.130 0.000 2.449 116 K HA 0.152 4.472 4.320 -0.000 0.000 0.237 116 K C 0.026 176.561 176.600 -0.110 0.000 1.265 116 K CA 0.669 56.866 56.287 -0.151 0.000 1.193 116 K CB -0.102 32.227 32.500 -0.284 0.000 1.515 116 K HN 0.565 nan 8.250 nan 0.000 0.259 117 K N 0.807 121.174 120.400 -0.054 0.000 2.395 117 K HA 0.174 4.494 4.320 -0.000 0.000 0.247 117 K C -0.669 175.925 176.600 -0.009 0.000 0.973 117 K CA -1.122 55.145 56.287 -0.033 0.000 0.828 117 K CB 1.621 34.109 32.500 -0.020 0.000 1.272 117 K HN 0.045 nan 8.250 nan 0.000 0.439 118 E N 1.085 121.282 120.200 -0.005 0.000 2.493 118 E HA -0.016 4.334 4.350 -0.000 0.000 0.255 118 E C -0.924 175.693 176.600 0.029 0.000 0.999 118 E CA 0.484 56.890 56.400 0.010 0.000 0.934 118 E CB 0.323 30.027 29.700 0.006 0.000 0.940 118 E HN 0.360 nan 8.360 nan 0.000 0.473 119 S N 4.133 119.868 115.700 0.057 0.000 2.533 119 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 119 S C 0.126 174.788 174.600 0.103 0.000 1.304 119 S CA -0.386 57.883 58.200 0.116 0.000 1.063 119 S CB 0.532 63.828 63.200 0.159 0.000 0.881 119 S HN 0.622 nan 8.310 nan 0.000 0.493 120 E N 2.528 122.770 120.200 0.069 0.000 2.413 120 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 120 E C -0.211 176.499 176.600 0.185 0.000 1.015 120 E CA -0.225 56.177 56.400 0.003 0.000 0.916 120 E CB 0.411 29.919 29.700 -0.319 0.000 0.947 120 E HN 0.456 nan 8.360 nan 0.000 0.440 121 K N 2.897 123.390 120.400 0.155 0.000 2.118 121 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 121 K C -0.277 176.452 176.600 0.215 0.000 0.991 121 K CA -0.984 55.401 56.287 0.164 0.000 0.916 121 K CB 1.059 33.610 32.500 0.084 0.000 1.041 121 K HN 0.395 nan 8.250 nan 0.000 0.455 122 c N 0.000 118.664 118.600 0.107 0.000 2.653 122 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 122 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 122 c CB 0.000 42.428 42.510 -0.136 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568