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 3c5p_1_F DATA FIRST_RESID 2 DATA SEQUENCE TNIIKIRASV FIPXSWTEAK XDXETGQVIQ FEGDSREFTP HAVNTXRSRV DATA SEQUENCE EQEVVVDFYK QEVFSYANTG ITTEKVISPD GSVNKRTGKA STENIVCTDI DATA SEQUENCE VWNSGGVQFK XSASASNPLN VYAPPVDYVL NVCVKKDGSI DVQGEHDGFP DATA SEQUENCE CFEFYKQVDF GPFEKIYTHD FRETGDTAAA LGGNXDYSFT KRL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.786 174.700 0.144 0.000 1.109 2 T CA 0.000 62.130 62.100 0.051 0.000 1.349 2 T CB 0.000 68.898 68.868 0.051 0.000 0.612 3 N N 1.835 120.616 118.700 0.135 0.000 2.516 3 N HA 0.445 5.185 4.740 -0.000 0.000 0.197 3 N C -0.113 175.502 175.510 0.175 0.000 1.064 3 N CA -0.132 53.040 53.050 0.203 0.000 0.866 3 N CB 0.660 39.193 38.487 0.076 0.000 1.255 3 N HN 0.572 nan 8.380 nan 0.000 0.447 4 I N 1.768 122.336 120.570 -0.003 0.000 2.466 4 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 4 I C -1.583 174.482 176.117 -0.087 0.000 1.026 4 I CA -0.909 60.331 61.300 -0.099 0.000 1.078 4 I CB 2.110 39.914 38.000 -0.326 0.000 1.249 4 I HN -0.013 nan 8.210 nan 0.000 0.429 5 I N 6.024 126.582 120.570 -0.020 0.000 2.533 5 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 5 I C -1.077 175.059 176.117 0.030 0.000 1.056 5 I CA -0.317 60.990 61.300 0.012 0.000 1.057 5 I CB 1.739 39.800 38.000 0.102 0.000 1.240 5 I HN 0.487 nan 8.210 nan 0.000 0.423 6 K N 7.447 127.874 120.400 0.046 0.000 2.207 6 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 6 K C -1.573 175.139 176.600 0.187 0.000 0.941 6 K CA -0.712 55.641 56.287 0.110 0.000 0.825 6 K CB 1.475 34.033 32.500 0.096 0.000 1.119 6 K HN 0.711 nan 8.250 nan 0.000 0.430 7 I N 4.094 124.807 120.570 0.238 0.000 2.378 7 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 7 I C -0.083 176.227 176.117 0.323 0.000 0.992 7 I CA -0.646 60.831 61.300 0.293 0.000 1.154 7 I CB 1.331 39.523 38.000 0.320 0.000 1.315 7 I HN 0.755 nan 8.210 nan 0.000 0.448 8 R N 4.807 125.528 120.500 0.367 0.000 2.460 8 R HA 0.807 5.147 4.340 -0.000 0.000 0.303 8 R C -1.135 175.345 176.300 0.300 0.000 0.968 8 R CA -0.435 55.868 56.100 0.339 0.000 0.889 8 R CB 1.777 32.283 30.300 0.343 0.000 1.123 8 R HN 0.778 nan 8.270 nan 0.000 0.455 9 A N 2.331 125.281 122.820 0.218 0.000 2.371 9 A HA 0.619 4.939 4.320 -0.000 0.000 0.311 9 A C -1.238 176.326 177.584 -0.034 0.000 1.068 9 A CA -0.585 51.461 52.037 0.014 0.000 0.744 9 A CB 2.057 21.131 19.000 0.124 0.000 1.239 9 A HN 0.603 nan 8.150 nan 0.000 0.435 10 S N 1.099 116.661 115.700 -0.230 0.000 2.603 10 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 10 S C -1.448 173.086 174.600 -0.111 0.000 1.168 10 S CA -0.345 57.805 58.200 -0.083 0.000 0.963 10 S CB 1.154 64.322 63.200 -0.053 0.000 1.078 10 S HN 1.015 nan 8.310 nan 0.000 0.477 11 V N 6.164 126.036 119.914 -0.070 0.000 2.495 11 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 11 V C -0.664 175.385 176.094 -0.074 0.000 1.031 11 V CA -0.598 61.542 62.300 -0.267 0.000 0.871 11 V CB 0.818 32.420 31.823 -0.368 0.000 0.988 11 V HN 0.790 nan 8.190 nan 0.000 0.432 12 F N 3.297 123.009 119.950 -0.397 0.000 2.654 12 F HA 0.784 5.311 4.527 -0.000 0.000 0.308 12 F C -1.387 174.230 175.800 -0.304 0.000 1.108 12 F CA -1.441 56.377 58.000 -0.303 0.000 0.957 12 F CB 1.357 40.201 39.000 -0.260 0.000 1.309 12 F HN 0.275 nan 8.300 nan 0.000 0.446 13 I N 4.957 125.400 120.570 -0.213 0.000 2.312 13 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 13 I C -2.045 174.017 176.117 -0.092 0.000 1.008 13 I CA -2.035 59.122 61.300 -0.239 0.000 1.226 13 I CB 1.499 39.429 38.000 -0.118 0.000 1.371 13 I HN 0.434 nan 8.210 nan 0.000 0.468 17 W N 2.809 124.149 121.300 0.067 0.000 3.022 17 W HA 0.536 5.196 4.660 -0.000 0.000 0.335 17 W C 0.037 176.622 176.519 0.111 0.000 1.133 17 W CA -0.608 56.785 57.345 0.080 0.000 1.219 17 W CB 0.786 30.276 29.460 0.051 0.000 1.409 17 W HN 0.072 nan 8.180 nan 0.000 0.507 18 T N -1.389 113.388 114.554 0.371 0.000 2.855 18 T HA 0.092 4.442 4.350 -0.000 0.000 0.322 18 T C 0.142 175.010 174.700 0.281 0.000 1.088 18 T CA -0.436 61.856 62.100 0.321 0.000 1.104 18 T CB 0.809 69.891 68.868 0.358 0.000 0.996 18 T HN 0.443 nan 8.240 nan 0.000 0.549 19 E N 0.660 120.995 120.200 0.226 0.000 2.384 19 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 19 E C 0.373 177.049 176.600 0.127 0.000 1.012 19 E CA -0.337 56.162 56.400 0.165 0.000 0.901 19 E CB 0.444 30.232 29.700 0.147 0.000 0.967 19 E HN 0.851 nan 8.360 nan 0.000 0.435 20 A N 4.302 127.174 122.820 0.087 0.000 2.511 20 A HA 0.083 4.403 4.320 -0.000 0.000 0.242 20 A C -0.005 177.604 177.584 0.041 0.000 1.069 20 A CA 0.321 52.387 52.037 0.047 0.000 0.763 20 A CB 0.358 19.364 19.000 0.010 0.000 1.001 20 A HN 0.535 nan 8.150 nan 0.000 0.498 26 T N -1.245 113.305 114.554 -0.007 0.000 2.942 26 T HA 0.174 4.524 4.350 -0.000 0.000 0.265 26 T C 1.634 176.326 174.700 -0.013 0.000 1.062 26 T CA 2.319 64.413 62.100 -0.010 0.000 1.139 26 T CB -0.101 68.762 68.868 -0.010 0.000 0.883 26 T HN 0.695 nan 8.240 nan 0.000 0.468 27 G N 0.588 109.380 108.800 -0.014 0.000 2.199 27 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 27 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 27 G C 0.005 174.890 174.900 -0.025 0.000 0.982 27 G CA 0.451 45.540 45.100 -0.018 0.000 0.632 27 G HN 0.901 nan 8.290 nan 0.000 0.529 28 Q N 0.248 120.033 119.800 -0.025 0.000 2.349 28 Q HA 0.461 4.801 4.340 -0.000 0.000 0.287 28 Q C -0.250 175.727 176.000 -0.039 0.000 1.044 28 Q CA 0.377 56.160 55.803 -0.034 0.000 0.918 28 Q CB 0.734 29.455 28.738 -0.029 0.000 1.242 28 Q HN 0.383 nan 8.270 nan 0.000 0.405 29 V N 5.385 125.265 119.914 -0.057 0.000 2.709 29 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 29 V C -0.721 175.317 176.094 -0.093 0.000 1.062 29 V CA -0.688 61.574 62.300 -0.064 0.000 0.901 29 V CB 1.937 33.717 31.823 -0.072 0.000 1.003 29 V HN 0.730 nan 8.190 nan 0.000 0.425 30 I N 3.596 124.114 120.570 -0.088 0.000 2.545 30 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 30 I C -0.426 175.606 176.117 -0.141 0.000 1.040 30 I CA 0.010 61.226 61.300 -0.140 0.000 1.068 30 I CB 2.081 40.012 38.000 -0.115 0.000 1.251 30 I HN 0.658 nan 8.210 nan 0.000 0.424 31 Q N 4.783 124.450 119.800 -0.221 0.000 2.416 31 Q HA 0.545 4.885 4.340 -0.000 0.000 0.281 31 Q C -1.717 174.229 176.000 -0.090 0.000 1.067 31 Q CA -0.706 55.064 55.803 -0.055 0.000 0.809 31 Q CB 3.128 31.892 28.738 0.043 0.000 1.418 31 Q HN 0.405 nan 8.270 nan 0.000 0.411 32 F N 0.586 120.761 119.950 0.375 0.000 2.480 32 F HA 0.288 4.815 4.527 0.000 0.000 0.329 32 F C 0.411 176.321 175.800 0.182 0.000 1.091 32 F CA -0.684 57.489 58.000 0.289 0.000 0.972 32 F CB 1.687 40.773 39.000 0.143 0.000 1.150 32 F HN 0.445 nan 8.300 nan 0.000 0.467 33 E N 1.448 121.639 120.200 -0.015 0.000 2.360 33 E HA 0.392 4.742 4.350 -0.000 0.000 0.269 33 E C 0.178 176.576 176.600 -0.336 0.000 1.022 33 E CA -0.153 55.789 56.400 -0.764 0.000 0.887 33 E CB 0.853 30.068 29.700 -0.808 0.000 0.990 33 E HN 0.813 nan 8.360 nan 0.000 0.426 34 G N 2.497 111.060 108.800 -0.394 0.000 2.702 34 G HA2 0.070 4.030 3.960 -0.000 0.000 0.254 34 G HA3 0.070 4.030 3.960 -0.000 0.000 0.254 34 G C -0.031 174.759 174.900 -0.184 0.000 1.380 34 G CA -0.261 44.728 45.100 -0.184 0.000 1.042 34 G HN 0.668 nan 8.290 nan 0.000 0.557 35 D N -0.543 119.806 120.400 -0.085 0.000 2.407 35 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 35 D C 0.859 177.122 176.300 -0.063 0.000 1.083 35 D CA 0.868 54.831 54.000 -0.061 0.000 0.844 35 D CB 0.280 41.090 40.800 0.018 0.000 0.967 35 D HN 0.449 nan 8.370 nan 0.000 0.506 36 S N 1.274 116.941 115.700 -0.056 0.000 3.292 36 S HA -0.291 4.179 4.470 -0.000 0.000 0.360 36 S C 0.259 174.834 174.600 -0.042 0.000 0.930 36 S CA 0.612 58.786 58.200 -0.043 0.000 1.317 36 S CB -1.767 61.399 63.200 -0.057 0.000 0.920 36 S HN 0.681 nan 8.310 nan 0.000 0.540 37 R N -1.618 118.869 120.500 -0.021 0.000 2.712 37 R HA 0.696 5.036 4.340 -0.000 0.000 0.272 37 R C -1.164 175.116 176.300 -0.035 0.000 1.032 37 R CA -1.237 54.818 56.100 -0.075 0.000 0.874 37 R CB 0.853 31.043 30.300 -0.185 0.000 1.256 37 R HN 0.100 nan 8.270 nan 0.000 0.468 38 E N 0.861 121.005 120.200 -0.093 0.000 2.961 38 E HA 0.330 4.680 4.350 -0.000 0.000 0.254 38 E C -0.514 175.952 176.600 -0.223 0.000 1.192 38 E CA -0.783 55.565 56.400 -0.087 0.000 1.069 38 E CB 0.338 30.035 29.700 -0.006 0.000 1.338 38 E HN 0.380 nan 8.360 nan 0.000 0.596 39 F N 0.756 120.739 119.950 0.055 0.000 2.543 39 F HA 0.178 4.705 4.527 0.000 0.000 0.375 39 F C 1.104 176.846 175.800 -0.097 0.000 1.075 39 F CA 0.820 58.822 58.000 0.003 0.000 1.225 39 F CB 0.578 39.630 39.000 0.087 0.000 1.099 39 F HN -0.008 nan 8.300 nan 0.000 0.561 40 T N 4.541 119.071 114.554 -0.039 0.000 3.159 40 T HA 0.299 4.649 4.350 -0.000 0.000 0.343 40 T C -2.402 172.020 174.700 -0.463 0.000 1.364 40 T CA -1.301 60.681 62.100 -0.197 0.000 1.102 40 T CB 1.736 70.498 68.868 -0.177 0.000 1.263 40 T HN 0.164 nan 8.240 nan 0.000 0.477 41 P HA 0.143 nan 4.420 nan 0.000 0.231 41 P C 0.607 177.223 177.300 -1.140 0.000 1.168 41 P CA 0.515 62.666 63.100 -1.580 0.000 0.779 41 P CB 0.105 30.373 31.700 -2.387 0.000 0.844 42 H N -0.814 117.926 119.070 -0.550 0.000 2.605 42 H HA 0.431 4.987 4.556 -0.000 0.000 0.308 42 H C 0.902 176.096 175.328 -0.224 0.000 1.080 42 H CA 0.015 55.870 56.048 -0.322 0.000 1.119 42 H CB -0.023 29.620 29.762 -0.198 0.000 1.479 42 H HN 0.061 nan 8.280 nan 0.000 0.537 43 A N 0.595 123.306 122.820 -0.181 0.000 2.423 43 A HA 0.199 4.519 4.320 -0.000 0.000 0.246 43 A C 0.868 178.403 177.584 -0.082 0.000 1.278 43 A CA -0.250 51.700 52.037 -0.146 0.000 0.903 43 A CB 0.058 18.918 19.000 -0.233 0.000 0.997 43 A HN 0.065 nan 8.150 nan 0.000 0.510 44 V N 1.096 120.979 119.914 -0.052 0.000 2.673 44 V HA 0.004 4.124 4.120 -0.000 0.000 0.303 44 V C 0.939 177.025 176.094 -0.014 0.000 1.046 44 V CA 0.805 63.097 62.300 -0.013 0.000 1.126 44 V CB -0.545 31.263 31.823 -0.026 0.000 0.934 44 V HN 0.844 nan 8.190 nan 0.000 0.487 45 N N 0.589 119.303 118.700 0.025 0.000 2.778 45 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 45 N C 0.440 175.954 175.510 0.007 0.000 1.069 45 N CA 1.081 54.145 53.050 0.023 0.000 0.831 45 N CB -0.718 37.751 38.487 -0.031 0.000 1.142 45 N HN 0.806 nan 8.380 nan 0.000 0.573 49 S N -0.163 115.511 115.700 -0.044 0.000 2.536 49 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 49 S C 0.568 175.158 174.600 -0.016 0.000 1.134 49 S CA -0.880 57.311 58.200 -0.016 0.000 0.897 49 S CB 2.629 65.817 63.200 -0.020 0.000 1.094 49 S HN -0.018 nan 8.310 nan 0.000 0.473 50 R N 0.797 121.281 120.500 -0.026 0.000 2.070 50 R HA 0.134 4.474 4.340 -0.000 0.000 0.233 50 R C 0.577 176.861 176.300 -0.026 0.000 1.137 50 R CA 1.030 57.104 56.100 -0.044 0.000 0.945 50 R CB -0.711 29.540 30.300 -0.081 0.000 0.845 50 R HN 0.499 nan 8.270 nan 0.000 0.430 51 V N 0.143 120.051 119.914 -0.010 0.000 2.823 51 V HA 0.430 4.550 4.120 -0.000 0.000 0.312 51 V C -0.566 175.568 176.094 0.065 0.000 1.072 51 V CA -1.008 61.309 62.300 0.028 0.000 0.937 51 V CB 2.699 34.561 31.823 0.065 0.000 1.013 51 V HN 0.159 nan 8.190 nan 0.000 0.430 52 E N 2.381 122.623 120.200 0.069 0.000 2.291 52 E HA 0.518 4.868 4.350 -0.000 0.000 0.276 52 E C -1.591 175.067 176.600 0.096 0.000 0.896 52 E CA -0.473 55.989 56.400 0.103 0.000 0.774 52 E CB 2.327 32.097 29.700 0.116 0.000 1.227 52 E HN 0.763 nan 8.360 nan 0.000 0.413 53 Q N 3.523 123.441 119.800 0.197 0.000 2.309 53 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 53 Q C -1.673 174.506 176.000 0.297 0.000 1.040 53 Q CA -0.561 55.368 55.803 0.211 0.000 0.834 53 Q CB 1.910 30.812 28.738 0.273 0.000 1.345 53 Q HN 0.501 nan 8.270 nan 0.000 0.414 54 E N 2.292 122.696 120.200 0.340 0.000 2.224 54 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 54 E C -1.322 175.425 176.600 0.246 0.000 0.878 54 E CA -0.806 55.783 56.400 0.315 0.000 0.759 54 E CB 2.631 32.528 29.700 0.328 0.000 1.164 54 E HN 0.333 nan 8.360 nan 0.000 0.414 55 V N 3.213 123.248 119.914 0.201 0.000 2.417 55 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 55 V C -0.376 175.759 176.094 0.069 0.000 1.024 55 V CA -0.779 61.567 62.300 0.077 0.000 0.861 55 V CB 1.798 33.597 31.823 -0.041 0.000 0.985 55 V HN 0.428 nan 8.190 nan 0.000 0.436 56 V N 5.807 125.757 119.914 0.059 0.000 2.350 56 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 56 V C -0.066 176.035 176.094 0.011 0.000 1.014 56 V CA -0.643 61.712 62.300 0.092 0.000 0.831 56 V CB 1.848 33.788 31.823 0.195 0.000 1.000 56 V HN 0.690 nan 8.190 nan 0.000 0.433 57 V N 3.962 123.829 119.914 -0.078 0.000 2.432 57 V HA 0.546 4.666 4.120 -0.000 0.000 0.275 57 V C -0.366 175.615 176.094 -0.188 0.000 1.043 57 V CA 0.003 62.180 62.300 -0.204 0.000 0.925 57 V CB 1.544 33.153 31.823 -0.356 0.000 0.985 57 V HN 0.903 nan 8.190 nan 0.000 0.466 58 D N 5.291 125.638 120.400 -0.090 0.000 2.464 58 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 58 D C 0.547 176.879 176.300 0.054 0.000 1.104 58 D CA -0.305 53.721 54.000 0.045 0.000 0.883 58 D CB 1.011 41.962 40.800 0.252 0.000 1.050 58 D HN 0.596 nan 8.370 nan 0.000 0.524 59 F N 1.780 121.874 119.950 0.240 0.000 2.259 59 F HA -0.145 4.382 4.527 0.000 0.000 0.298 59 F C 1.881 177.767 175.800 0.143 0.000 1.088 59 F CA 0.433 58.563 58.000 0.216 0.000 1.358 59 F CB -0.112 39.010 39.000 0.203 0.000 1.040 59 F HN 0.456 nan 8.300 nan 0.000 0.505 60 Y N 1.381 121.808 120.300 0.212 0.000 2.224 60 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 60 Y C 1.785 177.725 175.900 0.067 0.000 1.146 60 Y CA 1.585 59.758 58.100 0.123 0.000 1.182 60 Y CB -0.256 38.271 38.460 0.111 0.000 0.983 60 Y HN -0.100 nan 8.280 nan 0.000 0.524 61 K N -0.140 120.282 120.400 0.036 0.000 2.353 61 K HA 0.047 4.367 4.320 -0.000 0.000 0.195 61 K C -0.098 176.398 176.600 -0.173 0.000 1.031 61 K CA 0.139 56.380 56.287 -0.077 0.000 1.079 61 K CB 0.379 32.935 32.500 0.093 0.000 0.857 61 K HN 0.257 nan 8.250 nan 0.000 0.535 62 Q N 1.859 121.529 119.800 -0.217 0.000 2.439 62 Q HA -0.189 4.151 4.340 -0.000 0.000 0.361 62 Q C -0.994 174.670 176.000 -0.559 0.000 1.408 62 Q CA 0.984 56.436 55.803 -0.586 0.000 1.052 62 Q CB -0.601 27.654 28.738 -0.806 0.000 1.233 62 Q HN 0.261 nan 8.270 nan 0.000 0.347 63 E N -0.193 119.872 120.200 -0.226 0.000 2.383 63 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 63 E C -0.978 175.456 176.600 -0.277 0.000 0.918 63 E CA -0.712 55.510 56.400 -0.296 0.000 0.764 63 E CB 2.525 31.904 29.700 -0.535 0.000 1.252 63 E HN 0.085 nan 8.360 nan 0.000 0.449 64 V N 3.288 122.944 119.914 -0.430 0.000 2.444 64 V HA 0.481 4.601 4.120 -0.000 0.000 0.294 64 V C -0.851 174.867 176.094 -0.627 0.000 1.022 64 V CA -0.580 61.448 62.300 -0.453 0.000 0.850 64 V CB 0.629 32.255 31.823 -0.329 0.000 0.992 64 V HN 0.467 nan 8.190 nan 0.000 0.426 65 F N 2.204 122.127 119.950 -0.044 0.000 2.523 65 F HA 0.832 5.359 4.527 0.000 0.000 0.329 65 F C 0.539 176.329 175.800 -0.018 0.000 1.061 65 F CA -0.603 57.390 58.000 -0.012 0.000 0.967 65 F CB 2.237 41.250 39.000 0.021 0.000 1.218 65 F HN 0.489 nan 8.300 nan 0.000 0.480 66 S N 0.442 116.285 115.700 0.239 0.000 2.556 66 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 66 S C -1.904 172.837 174.600 0.234 0.000 1.135 66 S CA -0.791 57.514 58.200 0.175 0.000 0.858 66 S CB 1.977 65.226 63.200 0.081 0.000 1.114 66 S HN 0.703 nan 8.310 nan 0.000 0.468 67 Y N 1.003 121.359 120.300 0.095 0.000 2.477 67 Y HA 0.786 5.336 4.550 -0.000 0.000 0.347 67 Y C -0.983 174.971 175.900 0.090 0.000 0.981 67 Y CA -0.511 57.639 58.100 0.083 0.000 1.033 67 Y CB 1.649 40.156 38.460 0.077 0.000 1.245 67 Y HN 1.253 nan 8.280 nan 0.000 0.455 68 A N 4.697 127.075 122.820 -0.735 0.000 2.520 68 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 68 A C -1.851 175.310 177.584 -0.705 0.000 1.051 68 A CA -0.680 51.008 52.037 -0.581 0.000 0.690 68 A CB 1.751 20.626 19.000 -0.207 0.000 1.281 68 A HN 0.772 nan 8.150 nan 0.000 0.402 69 N N -0.402 118.032 118.700 -0.443 0.000 2.710 69 N HA 0.682 5.422 4.740 -0.000 0.000 0.257 69 N C -1.037 174.414 175.510 -0.098 0.000 1.327 69 N CA 0.402 53.304 53.050 -0.246 0.000 0.861 69 N CB 2.177 40.552 38.487 -0.187 0.000 1.532 69 N HN 0.962 nan 8.380 nan 0.000 0.499 70 T N -1.313 113.208 114.554 -0.054 0.000 2.912 70 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 70 T C 0.659 175.351 174.700 -0.014 0.000 1.030 70 T CA -0.686 61.396 62.100 -0.031 0.000 1.020 70 T CB 1.357 70.205 68.868 -0.033 0.000 1.056 70 T HN 0.451 nan 8.240 nan 0.000 0.480 71 G N 0.853 109.645 108.800 -0.014 0.000 2.621 71 G HA2 0.547 4.507 3.960 -0.000 0.000 0.271 71 G HA3 0.547 4.507 3.960 -0.000 0.000 0.271 71 G C -0.268 174.626 174.900 -0.010 0.000 1.236 71 G CA -1.086 44.007 45.100 -0.012 0.000 0.958 71 G HN 0.883 nan 8.290 nan 0.000 0.512 72 I N -0.220 120.346 120.570 -0.006 0.000 2.472 72 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 72 I C 0.523 176.648 176.117 0.013 0.000 1.016 72 I CA -0.006 61.297 61.300 0.005 0.000 1.348 72 I CB 1.573 39.578 38.000 0.009 0.000 1.417 72 I HN 0.201 nan 8.210 nan 0.000 0.521 73 T N 4.425 119.001 114.554 0.036 0.000 2.767 73 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 73 T C -0.228 174.559 174.700 0.145 0.000 0.963 73 T CA -0.340 61.810 62.100 0.082 0.000 1.019 73 T CB 0.625 69.532 68.868 0.066 0.000 0.923 73 T HN 0.548 nan 8.240 nan 0.000 0.468 74 T N 3.744 118.417 114.554 0.199 0.000 2.815 74 T HA 0.352 4.702 4.350 -0.000 0.000 0.289 74 T C -0.425 174.446 174.700 0.285 0.000 1.000 74 T CA -0.723 61.502 62.100 0.209 0.000 0.958 74 T CB 1.427 70.379 68.868 0.140 0.000 0.944 74 T HN 0.546 nan 8.240 nan 0.000 0.442 75 E N 2.825 123.122 120.200 0.162 0.000 2.134 75 E HA 0.250 4.600 4.350 -0.000 0.000 0.278 75 E C -0.666 175.905 176.600 -0.048 0.000 0.959 75 E CA -0.656 55.664 56.400 -0.133 0.000 0.783 75 E CB 0.770 30.388 29.700 -0.136 0.000 1.095 75 E HN 0.347 nan 8.360 nan 0.000 0.399 76 K N 4.267 124.618 120.400 -0.082 0.000 2.265 76 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 76 K C -1.364 175.113 176.600 -0.205 0.000 0.994 76 K CA -0.628 55.577 56.287 -0.137 0.000 0.860 76 K CB 1.327 33.621 32.500 -0.343 0.000 1.099 76 K HN 0.298 nan 8.250 nan 0.000 0.448 77 V N 6.451 126.273 119.914 -0.152 0.000 2.409 77 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 77 V C -0.078 175.943 176.094 -0.122 0.000 1.020 77 V CA -0.858 61.362 62.300 -0.133 0.000 0.848 77 V CB 1.382 33.151 31.823 -0.091 0.000 0.990 77 V HN 0.659 nan 8.190 nan 0.000 0.430 78 I N 3.635 124.129 120.570 -0.127 0.000 2.315 78 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 78 I C 0.730 176.802 176.117 -0.076 0.000 1.006 78 I CA 0.499 61.734 61.300 -0.108 0.000 1.265 78 I CB 1.548 39.474 38.000 -0.123 0.000 1.387 78 I HN 0.557 nan 8.210 nan 0.000 0.475 79 S N 7.895 123.559 115.700 -0.061 0.000 2.632 79 S HA 0.254 4.724 4.470 -0.000 0.000 0.267 79 S C -1.212 173.364 174.600 -0.040 0.000 1.276 79 S CA -0.990 57.183 58.200 -0.045 0.000 0.998 79 S CB 0.955 64.134 63.200 -0.036 0.000 0.953 79 S HN 0.504 nan 8.310 nan 0.000 0.547 80 P HA -0.165 nan 4.420 nan 0.000 0.217 80 P C 0.516 177.800 177.300 -0.027 0.000 1.148 80 P CA 1.272 64.355 63.100 -0.027 0.000 0.828 80 P CB -0.148 31.540 31.700 -0.021 0.000 0.783 81 D N -1.914 118.470 120.400 -0.026 0.000 2.328 81 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 81 D C 1.310 177.593 176.300 -0.029 0.000 1.066 81 D CA 0.590 54.575 54.000 -0.024 0.000 0.861 81 D CB -0.495 40.293 40.800 -0.020 0.000 0.912 81 D HN 0.254 nan 8.370 nan 0.000 0.521 82 G N 0.909 109.687 108.800 -0.036 0.000 2.179 82 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 82 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 82 G C 0.366 175.238 174.900 -0.046 0.000 0.977 82 G CA 0.317 45.391 45.100 -0.044 0.000 0.641 82 G HN 0.527 nan 8.290 nan 0.000 0.533 83 S N -0.278 115.398 115.700 -0.040 0.000 2.549 83 S HA 0.449 4.919 4.470 -0.000 0.000 0.286 83 S C 0.471 175.039 174.600 -0.053 0.000 1.314 83 S CA 0.435 58.611 58.200 -0.039 0.000 1.062 83 S CB 1.148 64.330 63.200 -0.031 0.000 0.865 83 S HN 1.739 nan 8.310 nan 0.000 0.498 84 V N 4.941 124.822 119.914 -0.055 0.000 2.495 84 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 84 V C -0.706 175.356 176.094 -0.053 0.000 1.031 84 V CA -0.794 61.463 62.300 -0.072 0.000 0.871 84 V CB 1.796 33.559 31.823 -0.101 0.000 0.988 84 V HN 0.965 nan 8.190 nan 0.000 0.432 85 N N 4.366 123.033 118.700 -0.055 0.000 2.238 85 N HA 0.584 5.324 4.740 -0.000 0.000 0.302 85 N C -1.098 174.395 175.510 -0.029 0.000 1.072 85 N CA -0.672 52.359 53.050 -0.032 0.000 0.792 85 N CB 2.304 40.776 38.487 -0.025 0.000 1.425 85 N HN 0.811 nan 8.380 nan 0.000 0.478 86 K N 1.587 121.987 120.400 0.001 0.000 2.208 86 K HA 0.599 4.919 4.320 -0.000 0.000 0.247 86 K C -0.689 175.932 176.600 0.036 0.000 0.953 86 K CA -0.696 55.609 56.287 0.030 0.000 0.837 86 K CB 1.632 34.173 32.500 0.067 0.000 1.131 86 K HN 0.439 nan 8.250 nan 0.000 0.431 87 R N 0.454 120.986 120.500 0.054 0.000 2.771 87 R HA 0.471 4.811 4.340 -0.000 0.000 0.274 87 R C -1.071 175.281 176.300 0.087 0.000 0.987 87 R CA -0.865 55.271 56.100 0.060 0.000 0.908 87 R CB 2.493 32.828 30.300 0.058 0.000 1.213 87 R HN 0.490 nan 8.270 nan 0.000 0.468 88 T N 0.177 114.776 114.554 0.074 0.000 2.876 88 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 88 T C -0.805 173.932 174.700 0.063 0.000 1.014 88 T CA -0.569 61.574 62.100 0.072 0.000 0.986 88 T CB 2.003 70.903 68.868 0.054 0.000 1.021 88 T HN 0.790 nan 8.240 nan 0.000 0.458 89 G N 1.521 110.357 108.800 0.059 0.000 2.646 89 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 89 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 89 G C -2.016 172.901 174.900 0.027 0.000 1.445 89 G CA -0.743 44.381 45.100 0.040 0.000 0.814 89 G HN 0.643 nan 8.290 nan 0.000 0.495 90 K N 0.513 120.920 120.400 0.013 0.000 2.502 90 K HA 0.691 5.011 4.320 -0.000 0.000 0.254 90 K C 0.307 176.902 176.600 -0.008 0.000 0.947 90 K CA -0.440 55.849 56.287 0.003 0.000 0.834 90 K CB 1.496 33.999 32.500 0.004 0.000 1.112 90 K HN 0.931 nan 8.250 nan 0.000 0.427 91 A N 2.767 125.576 122.820 -0.017 0.000 2.531 91 A HA 0.123 4.443 4.320 -0.000 0.000 0.236 91 A C 0.225 177.793 177.584 -0.026 0.000 1.062 91 A CA 0.251 52.272 52.037 -0.027 0.000 0.760 91 A CB 0.255 19.234 19.000 -0.035 0.000 0.995 91 A HN 0.783 nan 8.150 nan 0.000 0.501 92 S N 0.698 116.381 115.700 -0.028 0.000 2.572 92 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 92 S C 1.280 175.860 174.600 -0.034 0.000 1.341 92 S CA 0.268 58.452 58.200 -0.027 0.000 1.043 92 S CB 0.331 63.516 63.200 -0.025 0.000 0.887 92 S HN 1.314 nan 8.310 nan 0.000 0.516 93 T N 0.501 115.034 114.554 -0.036 0.000 3.122 93 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 93 T C 1.228 175.904 174.700 -0.040 0.000 1.067 93 T CA 0.473 62.544 62.100 -0.048 0.000 0.966 93 T CB -0.255 68.573 68.868 -0.066 0.000 1.002 93 T HN 0.828 nan 8.240 nan 0.000 0.542 94 E N 2.526 122.709 120.200 -0.030 0.000 2.273 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 94 E C 1.195 177.781 176.600 -0.024 0.000 1.002 94 E CA 1.346 57.733 56.400 -0.022 0.000 0.828 94 E CB -0.252 29.438 29.700 -0.017 0.000 0.747 94 E HN 0.466 nan 8.360 nan 0.000 0.491 95 N N 0.210 118.890 118.700 -0.033 0.000 2.338 95 N HA 0.198 4.938 4.740 -0.000 0.000 0.251 95 N C -0.889 174.590 175.510 -0.053 0.000 1.199 95 N CA -0.036 52.992 53.050 -0.036 0.000 0.879 95 N CB 0.767 39.232 38.487 -0.037 0.000 1.159 95 N HN 0.193 nan 8.380 nan 0.000 0.514 96 I N 1.507 122.048 120.570 -0.049 0.000 2.330 96 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 96 I C 0.006 176.114 176.117 -0.014 0.000 1.025 96 I CA -0.860 60.411 61.300 -0.048 0.000 1.197 96 I CB 1.210 39.177 38.000 -0.056 0.000 1.358 96 I HN -0.216 nan 8.210 nan 0.000 0.467 97 V N 2.709 122.630 119.914 0.011 0.000 3.130 97 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 97 V C -1.041 175.094 176.094 0.069 0.000 1.158 97 V CA -0.864 61.455 62.300 0.030 0.000 1.029 97 V CB 1.891 33.725 31.823 0.019 0.000 1.057 97 V HN 0.799 nan 8.190 nan 0.000 0.436 98 C N 2.757 122.092 119.300 0.058 0.000 2.344 98 C HA 0.869 5.329 4.460 -0.000 0.000 0.326 98 C C 0.022 175.044 174.990 0.053 0.000 1.201 98 C CA 0.725 59.786 59.018 0.072 0.000 1.410 98 C CB -0.265 27.476 27.740 0.001 0.000 2.070 98 C HN 1.383 nan 8.230 nan 0.000 0.445 99 T N 3.176 117.785 114.554 0.091 0.000 2.896 99 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 99 T C -0.731 174.015 174.700 0.077 0.000 1.108 99 T CA 0.015 62.153 62.100 0.063 0.000 1.004 99 T CB 1.134 70.030 68.868 0.046 0.000 1.159 99 T HN 0.731 nan 8.240 nan 0.000 0.499 100 D N 1.161 121.592 120.400 0.051 0.000 2.775 100 D HA -0.124 4.516 4.640 -0.000 0.000 0.235 100 D C -0.133 176.198 176.300 0.052 0.000 1.120 100 D CA 0.658 54.684 54.000 0.042 0.000 0.708 100 D CB -1.624 39.194 40.800 0.030 0.000 1.084 100 D HN 0.642 nan 8.370 nan 0.000 0.434 101 I N 0.314 120.914 120.570 0.050 0.000 2.517 101 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 101 I C 0.718 176.836 176.117 0.001 0.000 1.106 101 I CA 0.108 61.420 61.300 0.020 0.000 1.402 101 I CB 0.806 38.800 38.000 -0.010 0.000 1.399 101 I HN -0.223 nan 8.210 nan 0.000 0.535 102 V N 6.855 126.728 119.914 -0.069 0.000 2.443 102 V HA 0.250 4.370 4.120 -0.000 0.000 0.293 102 V C -0.892 175.146 176.094 -0.093 0.000 1.021 102 V CA -0.608 61.677 62.300 -0.025 0.000 0.848 102 V CB 1.371 33.188 31.823 -0.010 0.000 0.998 102 V HN 0.587 nan 8.190 nan 0.000 0.424 103 W N 6.583 127.911 121.300 0.046 0.000 2.316 103 W HA 0.540 5.200 4.660 -0.000 0.000 0.308 103 W C 0.508 177.057 176.519 0.049 0.000 1.106 103 W CA -0.064 57.314 57.345 0.055 0.000 1.262 103 W CB 1.150 30.631 29.460 0.035 0.000 1.233 103 W HN 0.716 nan 8.180 nan 0.000 0.447 104 N N -0.031 118.839 118.700 0.285 0.000 3.038 104 N HA 0.232 4.972 4.740 -0.000 0.000 0.307 104 N C 0.921 176.556 175.510 0.208 0.000 1.441 104 N CA -0.189 52.980 53.050 0.197 0.000 0.772 104 N CB 0.704 39.254 38.487 0.104 0.000 1.651 104 N HN 0.284 nan 8.380 nan 0.000 0.593 105 S N -1.094 114.683 115.700 0.128 0.000 2.370 105 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 105 S C 1.846 176.503 174.600 0.095 0.000 1.033 105 S CA 1.463 59.724 58.200 0.102 0.000 1.011 105 S CB -1.319 61.915 63.200 0.057 0.000 0.852 105 S HN 0.813 nan 8.310 nan 0.000 0.457 106 G N 0.514 109.357 108.800 0.073 0.000 2.572 106 G HA2 0.482 4.442 3.960 -0.000 0.000 0.216 106 G HA3 0.482 4.442 3.960 -0.000 0.000 0.216 106 G C 0.672 175.596 174.900 0.040 0.000 1.133 106 G CA 0.379 45.499 45.100 0.033 0.000 0.791 106 G HN 1.116 nan 8.290 nan 0.000 0.538 107 G N -1.893 106.990 108.800 0.138 0.000 2.491 107 G HA2 0.393 4.353 3.960 -0.000 0.000 0.183 107 G HA3 0.393 4.353 3.960 -0.000 0.000 0.183 107 G C -1.629 173.355 174.900 0.140 0.000 1.221 107 G CA 0.272 45.520 45.100 0.246 0.000 0.996 107 G HN 1.014 nan 8.290 nan 0.000 0.474 108 V N -0.087 119.789 119.914 -0.064 0.000 3.012 108 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 108 V C -1.434 174.525 176.094 -0.224 0.000 1.166 108 V CA -0.376 61.667 62.300 -0.428 0.000 0.974 108 V CB 1.983 33.056 31.823 -1.249 0.000 1.040 108 V HN 0.991 nan 8.190 nan 0.000 0.428 109 Q N 3.818 123.494 119.800 -0.206 0.000 2.387 109 Q HA 0.886 5.226 4.340 -0.000 0.000 0.273 109 Q C -1.551 174.431 176.000 -0.030 0.000 1.089 109 Q CA -0.508 55.187 55.803 -0.180 0.000 0.824 109 Q CB 2.671 31.320 28.738 -0.148 0.000 1.367 109 Q HN 0.777 nan 8.270 nan 0.000 0.443 110 F N -1.415 118.450 119.950 -0.142 0.000 2.799 110 F HA 0.586 5.113 4.527 -0.000 0.000 0.316 110 F C -1.472 174.290 175.800 -0.063 0.000 1.155 110 F CA -1.296 56.641 58.000 -0.105 0.000 0.916 110 F CB 0.794 39.724 39.000 -0.116 0.000 1.294 110 F HN 0.446 nan 8.300 nan 0.000 0.447 114 A N 1.867 124.387 122.820 -0.500 0.000 2.365 114 A HA 0.957 5.277 4.320 -0.000 0.000 0.318 114 A C -0.133 177.242 177.584 -0.348 0.000 1.091 114 A CA -0.391 51.318 52.037 -0.548 0.000 0.763 114 A CB 1.772 20.114 19.000 -1.098 0.000 1.248 114 A HN 2.034 nan 8.150 nan 0.000 0.442 115 S N 0.682 116.275 115.700 -0.179 0.000 2.652 115 S HA 0.646 5.116 4.470 -0.000 0.000 0.273 115 S C -1.072 173.491 174.600 -0.062 0.000 1.172 115 S CA 0.274 58.421 58.200 -0.089 0.000 1.009 115 S CB 0.751 63.917 63.200 -0.057 0.000 1.094 115 S HN 2.191 nan 8.310 nan 0.000 0.471 116 A N 3.414 126.210 122.820 -0.041 0.000 2.359 116 A HA 0.831 5.151 4.320 -0.000 0.000 0.303 116 A C 0.089 177.655 177.584 -0.030 0.000 1.066 116 A CA -0.455 51.559 52.037 -0.038 0.000 0.730 116 A CB 1.472 20.449 19.000 -0.039 0.000 1.211 116 A HN 1.391 nan 8.150 nan 0.000 0.439 117 S N 1.540 117.218 115.700 -0.036 0.000 2.730 117 S HA 0.438 4.908 4.470 -0.000 0.000 0.284 117 S C 0.051 174.612 174.600 -0.064 0.000 1.153 117 S CA -0.818 57.356 58.200 -0.044 0.000 0.995 117 S CB 0.907 64.082 63.200 -0.041 0.000 1.058 117 S HN 0.792 nan 8.310 nan 0.000 0.552 118 N N 1.665 120.313 118.700 -0.086 0.000 2.406 118 N HA 0.182 4.922 4.740 -0.000 0.000 0.251 118 N C -1.638 173.827 175.510 -0.076 0.000 1.069 118 N CA -2.046 50.934 53.050 -0.116 0.000 0.947 118 N CB 0.952 39.315 38.487 -0.208 0.000 1.111 118 N HN 0.402 nan 8.380 nan 0.000 0.497 119 P HA -0.100 nan 4.420 nan 0.000 0.228 119 P C 0.951 178.246 177.300 -0.008 0.000 1.151 119 P CA 0.844 63.927 63.100 -0.029 0.000 0.770 119 P CB 0.384 32.078 31.700 -0.011 0.000 0.786 120 L N -1.766 119.469 121.223 0.020 0.000 2.463 120 L HA 0.202 4.542 4.340 -0.000 0.000 0.219 120 L C 0.969 177.872 176.870 0.055 0.000 1.088 120 L CA 0.256 55.140 54.840 0.073 0.000 0.849 120 L CB -0.212 41.963 42.059 0.193 0.000 1.012 120 L HN -0.074 nan 8.230 nan 0.000 0.468 121 N N -0.306 118.401 118.700 0.011 0.000 2.626 121 N HA 0.141 4.881 4.740 -0.000 0.000 0.249 121 N C 0.629 176.066 175.510 -0.122 0.000 1.021 121 N CA -0.158 52.884 53.050 -0.014 0.000 0.886 121 N CB 1.531 40.055 38.487 0.062 0.000 1.149 121 N HN -0.245 nan 8.380 nan 0.000 0.517 122 V N 2.984 122.726 119.914 -0.286 0.000 2.636 122 V HA -0.258 3.862 4.120 -0.000 0.000 0.258 122 V C 0.899 176.745 176.094 -0.414 0.000 1.092 122 V CA 1.785 63.824 62.300 -0.434 0.000 1.110 122 V CB -0.781 30.665 31.823 -0.628 0.000 0.685 122 V HN 0.630 nan 8.190 nan 0.000 0.481 123 Y N -0.362 119.941 120.300 0.006 0.000 2.497 123 Y HA 0.546 5.096 4.550 -0.000 0.000 0.265 123 Y C 1.569 177.466 175.900 -0.004 0.000 1.111 123 Y CA -0.442 57.660 58.100 0.003 0.000 1.288 123 Y CB -0.725 37.740 38.460 0.008 0.000 1.082 123 Y HN 0.157 nan 8.280 nan 0.000 0.536 124 A N 2.248 125.125 122.820 0.094 0.000 2.555 124 A HA 0.224 4.544 4.320 -0.000 0.000 0.233 124 A C -2.230 175.369 177.584 0.024 0.000 1.060 124 A CA -0.847 51.212 52.037 0.037 0.000 0.759 124 A CB -0.593 18.391 19.000 -0.026 0.000 0.995 124 A HN 0.059 nan 8.150 nan 0.000 0.506 125 P HA 0.428 nan 4.420 nan 0.000 0.281 125 P C -2.658 174.651 177.300 0.016 0.000 1.249 125 P CA -1.465 61.649 63.100 0.022 0.000 0.810 125 P CB 0.213 31.929 31.700 0.027 0.000 1.008 126 P HA 0.093 nan 4.420 nan 0.000 0.277 126 P C -0.674 176.666 177.300 0.066 0.000 1.240 126 P CA -0.248 62.866 63.100 0.023 0.000 0.798 126 P CB 0.303 32.010 31.700 0.011 0.000 0.979 127 V N 0.639 120.601 119.914 0.080 0.000 2.775 127 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 127 V C 0.306 176.490 176.094 0.150 0.000 1.062 127 V CA 0.073 62.474 62.300 0.168 0.000 1.063 127 V CB 0.250 32.174 31.823 0.168 0.000 0.994 127 V HN 0.493 nan 8.190 nan 0.000 0.483 128 D N 1.909 122.452 120.400 0.237 0.000 2.896 128 D HA 0.510 5.150 4.640 -0.000 0.000 0.241 128 D C -1.418 175.066 176.300 0.307 0.000 1.188 128 D CA -0.100 53.994 54.000 0.157 0.000 0.879 128 D CB 2.667 43.526 40.800 0.098 0.000 1.553 128 D HN 0.701 nan 8.370 nan 0.000 0.515 129 Y N -0.963 119.504 120.300 0.279 0.000 2.553 129 Y HA 0.676 5.226 4.550 -0.000 0.000 0.347 129 Y C -1.101 174.894 175.900 0.157 0.000 1.019 129 Y CA -1.299 56.958 58.100 0.261 0.000 1.032 129 Y CB 1.120 39.856 38.460 0.461 0.000 1.284 129 Y HN 0.124 nan 8.280 nan 0.000 0.466 130 V N 1.879 121.994 119.914 0.334 0.000 2.638 130 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 130 V C -1.700 174.458 176.094 0.106 0.000 1.052 130 V CA -0.877 61.548 62.300 0.208 0.000 0.885 130 V CB 1.794 33.646 31.823 0.050 0.000 0.999 130 V HN 0.862 nan 8.190 nan 0.000 0.424 131 L N 4.325 125.610 121.223 0.105 0.000 2.341 131 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 131 L C -0.565 176.232 176.870 -0.120 0.000 1.005 131 L CA -0.189 54.595 54.840 -0.094 0.000 0.818 131 L CB 2.064 44.092 42.059 -0.052 0.000 1.259 131 L HN 0.818 nan 8.230 nan 0.000 0.418 132 N N 2.993 121.556 118.700 -0.227 0.000 2.476 132 N HA 0.306 5.046 4.740 -0.000 0.000 0.257 132 N C -0.744 174.573 175.510 -0.322 0.000 0.970 132 N CA -0.043 52.862 53.050 -0.242 0.000 0.938 132 N CB 2.982 41.341 38.487 -0.214 0.000 1.144 132 N HN 0.315 nan 8.380 nan 0.000 0.500 133 V N 2.031 121.657 119.914 -0.480 0.000 2.815 133 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 133 V C -0.750 174.990 176.094 -0.589 0.000 1.064 133 V CA -0.615 61.363 62.300 -0.536 0.000 0.952 133 V CB 1.912 33.400 31.823 -0.558 0.000 1.020 133 V HN 0.784 nan 8.190 nan 0.000 0.439 134 C N 6.585 125.672 119.300 -0.355 0.000 2.397 134 C HA 0.830 5.290 4.460 -0.000 0.000 0.325 134 C C -0.848 174.064 174.990 -0.131 0.000 1.201 134 C CA -0.272 58.600 59.018 -0.244 0.000 1.377 134 C CB 0.286 27.929 27.740 -0.161 0.000 2.038 134 C HN 0.883 nan 8.230 nan 0.000 0.457 135 V N 7.446 127.329 119.914 -0.051 0.000 2.417 135 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 135 V C -0.242 175.970 176.094 0.197 0.000 1.024 135 V CA -0.496 61.866 62.300 0.104 0.000 0.861 135 V CB 1.541 33.480 31.823 0.194 0.000 0.985 135 V HN 0.793 nan 8.190 nan 0.000 0.436 136 K N 2.971 123.460 120.400 0.148 0.000 2.098 136 K HA 0.469 4.789 4.320 -0.000 0.000 0.258 136 K C 0.913 177.467 176.600 -0.077 0.000 0.973 136 K CA -0.699 55.620 56.287 0.054 0.000 0.898 136 K CB 1.430 33.931 32.500 0.002 0.000 1.057 136 K HN 0.428 nan 8.250 nan 0.000 0.447 137 K N 1.035 121.216 120.400 -0.365 0.000 2.280 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 137 K C 0.845 177.210 176.600 -0.391 0.000 1.047 137 K CA 1.605 57.420 56.287 -0.788 0.000 0.942 137 K CB 0.136 32.309 32.500 -0.543 0.000 0.739 137 K HN 0.583 nan 8.250 nan 0.000 0.457 138 D N -0.979 119.315 120.400 -0.175 0.000 2.349 138 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 138 D C 1.050 177.340 176.300 -0.015 0.000 1.016 138 D CA 0.867 54.820 54.000 -0.077 0.000 0.870 138 D CB 0.187 40.958 40.800 -0.049 0.000 0.917 138 D HN 0.204 nan 8.370 nan 0.000 0.524 139 G N -0.393 108.422 108.800 0.024 0.000 2.134 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.209 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.209 139 G C 0.091 175.034 174.900 0.072 0.000 0.993 139 G CA 0.095 45.249 45.100 0.090 0.000 0.669 139 G HN 0.384 nan 8.290 nan 0.000 0.519 140 S N 0.265 115.994 115.700 0.049 0.000 2.580 140 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 140 S C 0.660 175.290 174.600 0.050 0.000 1.329 140 S CA 0.327 58.550 58.200 0.039 0.000 1.036 140 S CB 1.053 64.263 63.200 0.018 0.000 0.919 140 S HN 1.041 nan 8.310 nan 0.000 0.515 141 I N -0.568 120.025 120.570 0.039 0.000 2.846 141 I HA 0.710 4.880 4.170 -0.000 0.000 0.307 141 I C -1.032 175.079 176.117 -0.010 0.000 1.053 141 I CA -0.830 60.481 61.300 0.018 0.000 1.050 141 I CB 2.061 40.079 38.000 0.030 0.000 1.239 141 I HN 0.320 nan 8.210 nan 0.000 0.439 142 D N 3.931 124.300 120.400 -0.050 0.000 2.620 142 D HA 0.503 5.143 4.640 -0.000 0.000 0.252 142 D C -1.556 174.675 176.300 -0.115 0.000 1.207 142 D CA -0.184 53.775 54.000 -0.068 0.000 0.884 142 D CB 2.482 43.238 40.800 -0.074 0.000 1.262 142 D HN 0.433 nan 8.370 nan 0.000 0.552 143 V N 3.981 123.833 119.914 -0.103 0.000 2.540 143 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 143 V C -0.497 175.445 176.094 -0.254 0.000 1.035 143 V CA -0.661 61.538 62.300 -0.167 0.000 0.873 143 V CB 1.911 33.680 31.823 -0.090 0.000 0.992 143 V HN 0.450 nan 8.190 nan 0.000 0.428 144 Q N 2.463 122.043 119.800 -0.368 0.000 2.310 144 Q HA 0.725 5.065 4.340 -0.000 0.000 0.270 144 Q C -0.012 175.572 176.000 -0.694 0.000 1.025 144 Q CA -0.234 55.273 55.803 -0.493 0.000 0.772 144 Q CB 2.423 30.971 28.738 -0.317 0.000 1.253 144 Q HN 0.944 nan 8.270 nan 0.000 0.450 145 G N 1.747 109.815 108.800 -1.219 0.000 2.533 145 G HA2 0.712 4.672 3.960 -0.000 0.000 0.304 145 G HA3 0.712 4.672 3.960 -0.000 0.000 0.304 145 G C -1.107 173.314 174.900 -0.800 0.000 1.263 145 G CA -0.404 43.947 45.100 -1.247 0.000 0.964 145 G HN 0.480 nan 8.290 nan 0.000 0.479 146 E N -0.882 119.106 120.200 -0.352 0.000 2.393 146 E HA 0.618 4.968 4.350 -0.000 0.000 0.273 146 E C -1.218 175.406 176.600 0.040 0.000 0.918 146 E CA -0.853 55.440 56.400 -0.179 0.000 0.773 146 E CB 2.630 32.243 29.700 -0.145 0.000 1.275 146 E HN 0.853 nan 8.360 nan 0.000 0.451 147 H N -1.826 117.207 119.070 -0.062 0.000 2.987 147 H HA 0.305 4.861 4.556 -0.000 0.000 0.316 147 H C -1.429 173.806 175.328 -0.154 0.000 1.380 147 H CA -1.049 54.910 56.048 -0.149 0.000 1.160 147 H CB 0.557 30.010 29.762 -0.516 0.000 1.865 147 H HN 0.152 nan 8.280 nan 0.000 0.521 148 D N 0.266 120.692 120.400 0.045 0.000 2.368 148 D HA 0.144 4.784 4.640 -0.000 0.000 0.240 148 D C 1.377 177.792 176.300 0.193 0.000 1.169 148 D CA 0.865 54.963 54.000 0.162 0.000 0.906 148 D CB 1.067 42.054 40.800 0.312 0.000 1.187 148 D HN 0.864 nan 8.370 nan 0.000 0.435 149 G N 0.355 109.348 108.800 0.323 0.000 2.848 149 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 149 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 149 G C 0.089 175.370 174.900 0.636 0.000 1.152 149 G CA 0.197 45.550 45.100 0.421 0.000 0.789 149 G HN 0.354 nan 8.290 nan 0.000 0.531 150 F N 0.360 120.556 119.950 0.409 0.000 2.591 150 F HA 0.541 5.068 4.527 -0.000 0.000 0.309 150 F C -2.320 173.633 175.800 0.255 0.000 1.098 150 F CA -2.222 55.913 58.000 0.225 0.000 0.937 150 F CB 2.976 41.942 39.000 -0.057 0.000 1.250 150 F HN -0.154 nan 8.300 nan 0.000 0.447 151 P HA 0.169 nan 4.420 nan 0.000 0.258 151 P C -0.572 176.535 177.300 -0.322 0.000 1.251 151 P CA 0.299 62.550 63.100 -1.415 0.000 0.694 151 P CB 0.568 31.461 31.700 -1.346 0.000 1.439 152 C N -0.509 118.456 119.300 -0.560 0.000 2.358 152 C HA 0.647 5.107 4.460 -0.000 0.000 0.342 152 C C -0.088 174.607 174.990 -0.491 0.000 1.234 152 C CA -0.150 58.621 59.018 -0.411 0.000 1.969 152 C CB -0.888 26.150 27.740 -1.169 0.000 2.346 152 C HN 0.226 nan 8.230 nan 0.000 0.525 153 F N 1.812 121.761 119.950 -0.000 0.000 2.551 153 F HA 0.562 5.089 4.527 0.000 0.000 0.316 153 F C 0.152 175.874 175.800 -0.131 0.000 1.089 153 F CA -0.486 57.439 58.000 -0.124 0.000 0.915 153 F CB 1.430 40.315 39.000 -0.191 0.000 1.186 153 F HN 0.612 nan 8.300 nan 0.000 0.456 154 E N 1.802 121.827 120.200 -0.292 0.000 2.321 154 E HA 0.633 4.983 4.350 -0.000 0.000 0.278 154 E C -2.067 174.041 176.600 -0.821 0.000 0.902 154 E CA -0.829 55.354 56.400 -0.362 0.000 0.758 154 E CB 2.368 32.124 29.700 0.093 0.000 1.213 154 E HN 0.358 nan 8.360 nan 0.000 0.426 155 F N 1.499 121.203 119.950 -0.410 0.000 2.556 155 F HA 0.516 5.043 4.527 0.000 0.000 0.314 155 F C -1.058 174.421 175.800 -0.535 0.000 1.106 155 F CA -0.701 57.126 58.000 -0.289 0.000 0.911 155 F CB 1.642 40.585 39.000 -0.095 0.000 1.190 155 F HN 0.427 nan 8.300 nan 0.000 0.448 156 Y N 0.903 121.351 120.300 0.246 0.000 2.492 156 Y HA 0.507 5.057 4.550 -0.000 0.000 0.346 156 Y C -0.527 175.535 175.900 0.271 0.000 0.997 156 Y CA -1.465 56.771 58.100 0.225 0.000 1.025 156 Y CB 2.288 40.859 38.460 0.186 0.000 1.263 156 Y HN 0.487 nan 8.280 nan 0.000 0.454 157 K N 1.630 122.268 120.400 0.397 0.000 2.203 157 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 157 K C -1.322 175.405 176.600 0.212 0.000 0.944 157 K CA -0.956 55.499 56.287 0.280 0.000 0.829 157 K CB 2.518 35.127 32.500 0.182 0.000 1.125 157 K HN 0.718 nan 8.250 nan 0.000 0.430 158 Q N 2.702 122.542 119.800 0.065 0.000 2.275 158 Q HA 0.310 4.650 4.340 -0.000 0.000 0.266 158 Q C -1.798 174.139 176.000 -0.105 0.000 1.002 158 Q CA -0.905 54.809 55.803 -0.147 0.000 0.761 158 Q CB 2.277 30.716 28.738 -0.498 0.000 1.255 158 Q HN 0.657 nan 8.270 nan 0.000 0.446 159 V N 3.299 123.159 119.914 -0.089 0.000 2.483 159 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 159 V C -0.415 175.586 176.094 -0.155 0.000 1.035 159 V CA -0.066 62.180 62.300 -0.089 0.000 0.896 159 V CB 1.596 33.411 31.823 -0.013 0.000 0.986 159 V HN 1.001 nan 8.190 nan 0.000 0.447 160 D N 5.495 125.731 120.400 -0.275 0.000 2.704 160 D HA -0.262 4.378 4.640 -0.000 0.000 0.232 160 D C 0.203 176.333 176.300 -0.282 0.000 1.183 160 D CA 1.580 55.339 54.000 -0.402 0.000 0.647 160 D CB -0.901 39.804 40.800 -0.158 0.000 1.013 160 D HN 0.990 nan 8.370 nan 0.000 0.415 161 F N -3.300 116.612 119.950 -0.062 0.000 3.057 161 F HA -0.236 4.291 4.527 0.000 0.000 0.287 161 F C 1.649 177.385 175.800 -0.106 0.000 0.834 161 F CA 0.845 58.790 58.000 -0.092 0.000 1.147 161 F CB -1.753 37.211 39.000 -0.061 0.000 1.245 161 F HN 0.252 nan 8.300 nan 0.000 0.509 162 G N -0.573 108.215 108.800 -0.020 0.000 2.509 162 G HA2 0.616 4.576 3.960 -0.000 0.000 0.269 162 G HA3 0.616 4.576 3.960 -0.000 0.000 0.269 162 G C -2.343 172.499 174.900 -0.096 0.000 1.416 162 G CA -1.068 44.014 45.100 -0.031 0.000 1.052 162 G HN 0.064 nan 8.290 nan 0.000 0.542 163 P HA 0.279 nan 4.420 nan 0.000 0.274 163 P C -0.620 176.630 177.300 -0.083 0.000 1.237 163 P CA -0.376 62.711 63.100 -0.022 0.000 0.793 163 P CB 0.452 32.182 31.700 0.049 0.000 0.977 164 F N 0.608 120.551 119.950 -0.011 0.000 2.444 164 F HA 0.204 4.731 4.527 -0.000 0.000 0.331 164 F C 1.302 177.135 175.800 0.054 0.000 1.167 164 F CA 0.808 58.794 58.000 -0.023 0.000 1.262 164 F CB 0.450 39.323 39.000 -0.212 0.000 1.196 164 F HN 0.232 nan 8.300 nan 0.000 0.583 165 E N 1.183 121.611 120.200 0.379 0.000 2.278 165 E HA 0.151 4.501 4.350 -0.000 0.000 0.272 165 E C -1.057 175.760 176.600 0.362 0.000 0.890 165 E CA -1.045 55.526 56.400 0.285 0.000 0.770 165 E CB 2.066 31.872 29.700 0.176 0.000 1.212 165 E HN 0.376 nan 8.360 nan 0.000 0.415 166 K N 3.458 124.024 120.400 0.277 0.000 2.416 166 K HA 0.135 4.455 4.320 -0.000 0.000 0.283 166 K C 0.659 177.270 176.600 0.019 0.000 1.037 166 K CA 0.146 56.488 56.287 0.091 0.000 0.995 166 K CB 0.521 33.029 32.500 0.013 0.000 0.938 166 K HN 0.536 nan 8.250 nan 0.000 0.475 167 I N 3.752 124.302 120.570 -0.034 0.000 2.429 167 I HA -0.044 4.126 4.170 -0.000 0.000 0.247 167 I C 0.106 176.235 176.117 0.021 0.000 1.099 167 I CA 0.382 61.704 61.300 0.037 0.000 1.422 167 I CB 0.180 38.242 38.000 0.103 0.000 1.112 167 I HN 0.570 nan 8.210 nan 0.000 0.430 168 Y N 0.562 120.717 120.300 -0.242 0.000 2.522 168 Y HA 0.323 4.873 4.550 -0.000 0.000 0.326 168 Y C -1.097 174.624 175.900 -0.299 0.000 1.198 168 Y CA -1.179 56.705 58.100 -0.360 0.000 1.112 168 Y CB 1.241 39.207 38.460 -0.822 0.000 1.342 168 Y HN -0.016 nan 8.280 nan 0.000 0.460 169 T N 1.697 115.608 114.554 -1.071 0.000 2.900 169 T HA 0.532 4.882 4.350 -0.000 0.000 0.295 169 T C -1.785 172.317 174.700 -0.997 0.000 1.044 169 T CA -0.680 60.893 62.100 -0.878 0.000 0.995 169 T CB 1.753 70.042 68.868 -0.965 0.000 1.072 169 T HN 0.889 nan 8.240 nan 0.000 0.473 170 H N 0.687 119.452 119.070 -0.508 0.000 2.589 170 H HA 0.632 5.188 4.556 -0.000 0.000 0.351 170 H C -1.776 173.589 175.328 0.063 0.000 1.074 170 H CA -0.503 55.398 56.048 -0.244 0.000 1.203 170 H CB 1.826 31.547 29.762 -0.069 0.000 1.558 170 H HN 0.663 nan 8.280 nan 0.000 0.522 171 D N 5.138 125.197 120.400 -0.567 0.000 2.440 171 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 171 D C 0.547 176.543 176.300 -0.507 0.000 1.180 171 D CA -0.774 53.055 54.000 -0.286 0.000 0.894 171 D CB 0.151 40.919 40.800 -0.053 0.000 1.111 171 D HN 0.544 nan 8.370 nan 0.000 0.544 172 F N 3.903 123.623 119.950 -0.382 0.000 2.269 172 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 172 F C 1.914 177.696 175.800 -0.029 0.000 1.082 172 F CA 0.597 58.514 58.000 -0.138 0.000 1.360 172 F CB -0.383 38.688 39.000 0.117 0.000 1.041 172 F HN 0.235 nan 8.300 nan 0.000 0.512 173 R N 0.254 120.225 120.500 -0.882 0.000 2.323 173 R HA 0.015 4.355 4.340 -0.000 0.000 0.198 173 R C 0.776 176.945 176.300 -0.219 0.000 0.988 173 R CA 0.792 56.583 56.100 -0.515 0.000 1.041 173 R CB -0.560 29.352 30.300 -0.648 0.000 0.926 173 R HN 0.303 nan 8.270 nan 0.000 0.476 174 E N 1.231 121.316 120.200 -0.191 0.000 2.166 174 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 174 E C 1.156 177.746 176.600 -0.017 0.000 0.967 174 E CA 1.407 57.749 56.400 -0.095 0.000 0.840 174 E CB 0.114 29.746 29.700 -0.113 0.000 0.795 174 E HN 0.377 nan 8.360 nan 0.000 0.470 175 T N -0.799 113.762 114.554 0.011 0.000 3.144 175 T HA 0.272 4.622 4.350 -0.000 0.000 0.249 175 T C 1.180 175.999 174.700 0.198 0.000 1.089 175 T CA 0.346 62.532 62.100 0.142 0.000 0.989 175 T CB 0.081 69.106 68.868 0.262 0.000 0.992 175 T HN 0.241 nan 8.240 nan 0.000 0.540 176 G N 2.597 111.494 108.800 0.162 0.000 2.366 176 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.299 176 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.299 176 G C -0.386 174.675 174.900 0.268 0.000 1.020 176 G CA 0.015 45.231 45.100 0.193 0.000 1.026 176 G HN 0.555 nan 8.290 nan 0.000 0.512 177 D N -0.830 119.802 120.400 0.387 0.000 2.437 177 D HA 0.676 5.316 4.640 -0.000 0.000 0.259 177 D C 0.370 176.907 176.300 0.395 0.000 1.118 177 D CA 0.070 54.315 54.000 0.409 0.000 1.017 177 D CB 1.557 42.678 40.800 0.536 0.000 1.120 177 D HN 0.112 nan 8.370 nan 0.000 0.541 178 T N -0.704 113.970 114.554 0.200 0.000 2.865 178 T HA 0.391 4.741 4.350 -0.000 0.000 0.294 178 T C 0.843 175.191 174.700 -0.586 0.000 1.119 178 T CA -0.356 61.693 62.100 -0.086 0.000 1.007 178 T CB 1.775 70.615 68.868 -0.045 0.000 1.225 178 T HN 0.320 nan 8.240 nan 0.000 0.515 179 A N 0.655 122.843 122.820 -1.053 0.000 2.076 179 A HA 0.093 4.413 4.320 -0.000 0.000 0.220 179 A C 2.343 179.629 177.584 -0.497 0.000 1.160 179 A CA 2.154 53.430 52.037 -1.269 0.000 0.653 179 A CB -1.011 17.481 19.000 -0.847 0.000 0.801 179 A HN 0.924 nan 8.150 nan 0.000 0.455 180 A N -0.159 122.496 122.820 -0.276 0.000 2.024 180 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 180 A C 2.307 179.864 177.584 -0.045 0.000 1.164 180 A CA 1.752 53.721 52.037 -0.114 0.000 0.643 180 A CB -0.782 18.182 19.000 -0.060 0.000 0.806 180 A HN 1.129 nan 8.150 nan 0.000 0.451 181 A N -1.121 121.692 122.820 -0.012 0.000 2.216 181 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 181 A C 1.718 179.388 177.584 0.144 0.000 1.160 181 A CA 0.991 53.095 52.037 0.111 0.000 0.725 181 A CB -0.374 18.768 19.000 0.236 0.000 0.784 181 A HN 0.372 nan 8.150 nan 0.000 0.472 182 L N -0.943 120.339 121.223 0.098 0.000 2.376 182 L HA 0.093 4.433 4.340 -0.000 0.000 0.219 182 L C 1.578 178.497 176.870 0.083 0.000 1.133 182 L CA 0.874 55.793 54.840 0.130 0.000 0.816 182 L CB -1.052 41.060 42.059 0.088 0.000 0.933 182 L HN 0.355 nan 8.230 nan 0.000 0.449 183 G N -2.762 106.067 108.800 0.048 0.000 2.568 183 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 183 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 183 G C 0.327 175.248 174.900 0.036 0.000 1.347 183 G CA -0.009 45.112 45.100 0.035 0.000 1.039 183 G HN 0.484 nan 8.290 nan 0.000 0.523 184 G N -0.262 108.552 108.800 0.022 0.000 2.547 184 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.271 184 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.271 184 G C 0.141 175.049 174.900 0.013 0.000 1.209 184 G CA 0.295 45.404 45.100 0.013 0.000 0.959 184 G HN 0.909 nan 8.290 nan 0.000 0.563 188 Y N 1.902 121.959 120.300 -0.404 0.000 2.487 188 Y HA 0.636 5.186 4.550 -0.000 0.000 0.337 188 Y C 0.838 176.499 175.900 -0.398 0.000 1.076 188 Y CA -0.735 57.123 58.100 -0.403 0.000 1.115 188 Y CB 2.127 40.253 38.460 -0.556 0.000 1.235 188 Y HN 0.015 nan 8.280 nan 0.000 0.468 189 S N 1.815 117.468 115.700 -0.079 0.000 2.632 189 S HA 0.917 5.387 4.470 -0.000 0.000 0.289 189 S C -1.223 173.385 174.600 0.014 0.000 1.115 189 S CA -0.734 57.386 58.200 -0.133 0.000 0.889 189 S CB 2.007 65.100 63.200 -0.179 0.000 1.116 189 S HN 0.602 nan 8.310 nan 0.000 0.486 190 F N -2.031 117.768 119.950 -0.251 0.000 2.711 190 F HA 0.881 5.408 4.527 -0.000 0.000 0.313 190 F C -1.051 174.613 175.800 -0.227 0.000 1.141 190 F CA -0.811 57.037 58.000 -0.252 0.000 0.941 190 F CB 1.383 40.075 39.000 -0.513 0.000 1.349 190 F HN 0.571 nan 8.300 nan 0.000 0.464 191 T N 1.397 115.985 114.554 0.057 0.000 2.921 191 T HA 0.595 4.945 4.350 -0.000 0.000 0.297 191 T C -1.623 173.144 174.700 0.111 0.000 1.013 191 T CA -0.705 61.379 62.100 -0.026 0.000 0.990 191 T CB 1.746 70.586 68.868 -0.048 0.000 1.023 191 T HN 0.881 nan 8.240 nan 0.000 0.447 192 K N 1.835 122.288 120.400 0.087 0.000 2.527 192 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 192 K C -1.533 175.092 176.600 0.041 0.000 0.937 192 K CA -0.720 55.624 56.287 0.096 0.000 0.826 192 K CB 1.790 34.385 32.500 0.158 0.000 1.359 192 K HN 0.409 nan 8.250 nan 0.000 0.434 193 R N 3.912 124.433 120.500 0.036 0.000 2.480 193 R HA 0.540 4.879 4.340 -0.000 0.000 0.306 193 R C -0.801 175.518 176.300 0.032 0.000 0.958 193 R CA -0.675 55.437 56.100 0.022 0.000 0.861 193 R CB 1.003 31.310 30.300 0.012 0.000 1.171 193 R HN 0.549 nan 8.270 nan 0.000 0.445 194 L N 0.000 121.243 121.223 0.034 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.865 54.840 0.041 0.000 0.813 194 L CB 0.000 42.094 42.059 0.058 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502