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 2p17_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIQRRIRRVK TVQXTTNSPI HRSGSVLEPG NWQEYDPFLL LXEDIFERGT DATA SEQUENCE FDVHPHRGIE TVTYVISGEL EHFDSKAGHS TLGPGDVQWX TAGRGVVHKE DATA SEQUENCE DPASGSTVHS LQLWVNLPSA YKXTEPRYQN LRSKDXPVRK EEGATIRVFS DATA SEQUENCE GSSKGVKAPT KNIVPVTXVE XIVEPGTTVV QDLPGHYNGF LYILEGSGVF DATA SEQUENCE GADNIEGKAG QALFFSRHNR GEETELNVTA REKLRLLLYA GEPVNEPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.543 177.584 -0.068 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 3 I N 2.158 122.675 120.570 -0.088 0.000 2.662 3 I HA 0.048 4.215 4.170 -0.005 0.000 0.285 3 I C 0.185 176.202 176.117 -0.165 0.000 1.161 3 I CA 0.230 61.461 61.300 -0.115 0.000 1.415 3 I CB 0.608 38.519 38.000 -0.148 0.000 1.385 3 I HN 0.435 nan 8.210 nan 0.000 0.552 4 Q N 7.546 127.284 119.800 -0.104 0.000 2.294 4 Q HA 0.320 4.657 4.340 -0.005 0.000 0.257 4 Q C -0.173 175.787 176.000 -0.066 0.000 0.955 4 Q CA -0.302 55.450 55.803 -0.086 0.000 0.936 4 Q CB 1.072 29.790 28.738 -0.033 0.000 1.188 4 Q HN 0.491 nan 8.270 nan 0.000 0.420 5 R N 1.973 122.416 120.500 -0.094 0.000 2.694 5 R HA 0.274 4.611 4.340 -0.005 0.000 0.268 5 R C 0.202 176.561 176.300 0.099 0.000 1.061 5 R CA -0.031 56.103 56.100 0.056 0.000 1.133 5 R CB 0.747 31.028 30.300 -0.031 0.000 1.020 5 R HN 0.407 nan 8.270 nan 0.000 0.475 6 R N 0.989 121.607 120.500 0.196 0.000 2.828 6 R HA 0.416 4.753 4.340 -0.005 0.000 0.264 6 R C -0.257 176.183 176.300 0.234 0.000 1.022 6 R CA -0.987 55.217 56.100 0.174 0.000 1.021 6 R CB 1.049 31.443 30.300 0.157 0.000 1.163 6 R HN 0.331 nan 8.270 nan 0.000 0.494 7 I N 3.593 124.298 120.570 0.226 0.000 2.322 7 I HA 0.096 4.263 4.170 -0.005 0.000 0.292 7 I C 1.584 177.830 176.117 0.216 0.000 1.060 7 I CA 0.120 61.581 61.300 0.268 0.000 1.309 7 I CB 0.910 39.050 38.000 0.232 0.000 1.415 7 I HN 0.715 nan 8.210 nan 0.000 0.492 8 R N 5.340 125.984 120.500 0.240 0.000 2.246 8 R HA 0.225 4.562 4.340 -0.005 0.000 0.199 8 R C 0.652 177.036 176.300 0.141 0.000 0.984 8 R CA 0.074 56.274 56.100 0.166 0.000 1.015 8 R CB 0.604 30.992 30.300 0.147 0.000 0.930 8 R HN 0.546 nan 8.270 nan 0.000 0.475 9 R N 0.200 120.824 120.500 0.205 0.000 2.604 9 R HA 0.303 4.640 4.340 -0.005 0.000 0.261 9 R C -2.043 174.417 176.300 0.266 0.000 1.080 9 R CA -0.603 55.605 56.100 0.179 0.000 0.917 9 R CB 2.419 32.766 30.300 0.079 0.000 1.252 9 R HN 0.009 nan 8.270 nan 0.000 0.456 10 V N 3.862 123.883 119.914 0.178 0.000 2.376 10 V HA 0.377 4.494 4.120 -0.005 0.000 0.287 10 V C -0.597 175.582 176.094 0.142 0.000 1.015 10 V CA -0.734 61.656 62.300 0.149 0.000 0.834 10 V CB 1.332 33.206 31.823 0.085 0.000 1.001 10 V HN 0.636 nan 8.190 nan 0.000 0.428 11 K N 3.253 123.767 120.400 0.191 0.000 2.185 11 K HA 0.573 4.890 4.320 -0.005 0.000 0.269 11 K C -0.290 176.369 176.600 0.098 0.000 0.987 11 K CA 0.032 56.412 56.287 0.155 0.000 0.865 11 K CB 1.422 34.075 32.500 0.254 0.000 1.090 11 K HN 0.628 nan 8.250 nan 0.000 0.450 12 T N 3.902 118.498 114.554 0.070 0.000 2.743 12 T HA 0.256 4.603 4.350 -0.005 0.000 0.292 12 T C -0.567 174.171 174.700 0.064 0.000 0.972 12 T CA -0.698 61.439 62.100 0.061 0.000 0.967 12 T CB 0.876 69.770 68.868 0.042 0.000 0.926 12 T HN 0.359 nan 8.240 nan 0.000 0.459 13 V N 5.179 125.150 119.914 0.095 0.000 2.585 13 V HA 0.102 4.219 4.120 -0.005 0.000 0.296 13 V C 0.565 176.689 176.094 0.051 0.000 1.035 13 V CA 0.124 62.470 62.300 0.077 0.000 1.084 13 V CB 0.407 32.307 31.823 0.129 0.000 0.953 13 V HN 0.826 nan 8.190 nan 0.000 0.483 17 T N 4.390 118.900 114.554 -0.073 0.000 2.728 17 T HA 0.303 4.650 4.350 -0.005 0.000 0.296 17 T C 1.492 176.135 174.700 -0.095 0.000 0.940 17 T CA -0.613 61.439 62.100 -0.080 0.000 1.013 17 T CB 0.482 69.324 68.868 -0.045 0.000 0.912 17 T HN 0.527 nan 8.240 nan 0.000 0.484 18 N N 2.016 120.623 118.700 -0.155 0.000 2.207 18 N HA -0.008 4.729 4.740 -0.005 0.000 0.182 18 N C 0.916 176.400 175.510 -0.044 0.000 1.020 18 N CA 0.497 53.470 53.050 -0.128 0.000 0.858 18 N CB 0.286 38.627 38.487 -0.243 0.000 0.991 18 N HN 0.676 nan 8.380 nan 0.000 0.427 19 S N -1.009 114.679 115.700 -0.020 0.000 2.643 19 S HA 0.348 4.815 4.470 -0.005 0.000 0.270 19 S C -2.659 171.950 174.600 0.016 0.000 1.166 19 S CA -0.956 57.250 58.200 0.010 0.000 0.815 19 S CB 1.758 64.976 63.200 0.030 0.000 1.139 19 S HN -0.274 nan 8.310 nan 0.000 0.472 20 P HA 0.111 nan 4.420 nan 0.000 0.225 20 P C 1.021 178.336 177.300 0.025 0.000 1.148 20 P CA 0.891 63.999 63.100 0.013 0.000 0.779 20 P CB -0.305 31.399 31.700 0.007 0.000 0.780 21 I N -6.769 113.827 120.570 0.042 0.000 4.081 21 I HA 0.327 4.494 4.170 -0.005 0.000 0.333 21 I C 0.189 176.391 176.117 0.141 0.000 1.413 21 I CA -0.299 61.036 61.300 0.059 0.000 1.110 21 I CB -0.030 37.985 38.000 0.025 0.000 1.082 21 I HN -0.134 nan 8.210 nan 0.000 0.402 22 H N 1.812 120.880 119.070 -0.004 0.000 3.083 22 H HA 0.534 5.087 4.556 -0.005 0.000 0.339 22 H C -1.211 174.122 175.328 0.010 0.000 1.020 22 H CA -0.754 55.298 56.048 0.006 0.000 1.360 22 H CB 1.538 31.242 29.762 -0.097 0.000 1.811 22 H HN 0.187 nan 8.280 nan 0.000 0.493 23 R N 2.322 122.817 120.500 -0.008 0.000 2.711 23 R HA 0.493 4.830 4.340 -0.005 0.000 0.284 23 R C -0.976 175.226 176.300 -0.163 0.000 0.968 23 R CA -0.826 55.191 56.100 -0.138 0.000 0.924 23 R CB 2.336 32.614 30.300 -0.037 0.000 1.162 23 R HN 0.677 nan 8.270 nan 0.000 0.465 24 S N -0.367 115.218 115.700 -0.192 0.000 2.579 24 S HA 0.819 5.286 4.470 -0.005 0.000 0.272 24 S C -0.735 173.830 174.600 -0.059 0.000 1.141 24 S CA -0.941 57.203 58.200 -0.094 0.000 0.843 24 S CB 2.383 65.497 63.200 -0.143 0.000 1.122 24 S HN 0.747 nan 8.310 nan 0.000 0.468 25 G N 0.177 108.958 108.800 -0.032 0.000 2.682 25 G HA2 0.565 4.522 3.960 -0.005 0.000 0.300 25 G HA3 0.565 4.522 3.960 -0.005 0.000 0.300 25 G C -1.212 173.636 174.900 -0.088 0.000 1.391 25 G CA -0.628 44.444 45.100 -0.046 0.000 0.990 25 G HN 0.715 nan 8.290 nan 0.000 0.501 26 S N 0.636 116.278 115.700 -0.097 0.000 2.465 26 S HA 0.297 4.764 4.470 -0.005 0.000 0.279 26 S C 1.191 175.698 174.600 -0.156 0.000 1.201 26 S CA -0.648 57.468 58.200 -0.140 0.000 1.053 26 S CB 1.511 64.639 63.200 -0.120 0.000 0.953 26 S HN 0.425 nan 8.310 nan 0.000 0.488 27 V N 3.919 123.685 119.914 -0.246 0.000 2.521 27 V HA 0.207 4.324 4.120 -0.005 0.000 0.239 27 V C 0.042 175.940 176.094 -0.327 0.000 1.053 27 V CA 0.753 62.878 62.300 -0.291 0.000 1.073 27 V CB -0.187 31.357 31.823 -0.465 0.000 0.746 27 V HN 0.536 nan 8.190 nan 0.000 0.476 28 L N 2.226 123.173 121.223 -0.460 0.000 2.319 28 L HA 0.398 4.734 4.340 -0.005 0.000 0.281 28 L C 0.116 176.809 176.870 -0.294 0.000 1.005 28 L CA -0.465 54.041 54.840 -0.556 0.000 0.828 28 L CB 1.285 42.774 42.059 -0.951 0.000 1.227 28 L HN 0.342 nan 8.230 nan 0.000 0.415 29 E N 5.655 125.795 120.200 -0.100 0.000 2.383 29 E HA 0.263 4.610 4.350 -0.005 0.000 0.264 29 E C -2.627 173.968 176.600 -0.008 0.000 1.050 29 E CA -1.439 54.927 56.400 -0.057 0.000 0.896 29 E CB 0.381 30.070 29.700 -0.018 0.000 0.982 29 E HN 0.235 nan 8.360 nan 0.000 0.424 30 P HA 0.148 nan 4.420 nan 0.000 0.274 30 P C 0.607 177.924 177.300 0.029 0.000 1.246 30 P CA 0.542 63.622 63.100 -0.034 0.000 0.795 30 P CB 0.361 32.000 31.700 -0.101 0.000 1.006 31 G N 0.478 109.324 108.800 0.078 0.000 2.143 31 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.248 31 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.248 31 G C 0.398 175.334 174.900 0.061 0.000 0.991 31 G CA 0.222 45.376 45.100 0.089 0.000 0.689 31 G HN 0.701 nan 8.290 nan 0.000 0.522 32 N N 0.494 119.220 118.700 0.044 0.000 2.553 32 N HA 0.155 4.892 4.740 -0.005 0.000 0.298 32 N C 1.522 176.925 175.510 -0.179 0.000 1.596 32 N CA -0.070 52.883 53.050 -0.161 0.000 0.910 32 N CB -0.402 37.895 38.487 -0.316 0.000 1.336 32 N HN 0.539 nan 8.380 nan 0.000 0.497 33 W N 0.925 122.204 121.300 -0.035 0.000 2.331 33 W HA -0.222 4.435 4.660 -0.005 0.000 0.291 33 W C 1.114 177.608 176.519 -0.040 0.000 1.214 33 W CA 1.060 58.413 57.345 0.013 0.000 1.228 33 W CB -0.615 28.860 29.460 0.027 0.000 1.135 33 W HN 0.298 nan 8.180 nan 0.000 0.537 34 Q N 1.249 120.266 119.800 -1.306 0.000 2.224 34 Q HA -0.218 4.119 4.340 -0.005 0.000 0.203 34 Q C 1.796 177.388 176.000 -0.680 0.000 0.970 34 Q CA 2.010 56.952 55.803 -1.435 0.000 0.865 34 Q CB -0.862 27.090 28.738 -1.309 0.000 0.922 34 Q HN 0.603 nan 8.270 nan 0.000 0.445 35 E N -0.539 119.296 120.200 -0.608 0.000 2.190 35 E HA -0.076 4.271 4.350 -0.005 0.000 0.191 35 E C 0.661 177.098 176.600 -0.272 0.000 0.978 35 E CA 0.452 56.529 56.400 -0.538 0.000 0.839 35 E CB 0.273 29.458 29.700 -0.859 0.000 0.787 35 E HN 0.388 nan 8.360 nan 0.000 0.473 36 Y N 0.645 120.928 120.300 -0.030 0.000 2.449 36 Y HA 0.163 4.710 4.550 -0.005 0.000 0.254 36 Y C 0.155 176.151 175.900 0.160 0.000 1.140 36 Y CA -0.764 57.411 58.100 0.125 0.000 1.272 36 Y CB -0.143 38.399 38.460 0.136 0.000 1.114 36 Y HN -0.067 nan 8.280 nan 0.000 0.525 37 D N 3.224 123.757 120.400 0.221 0.000 2.772 37 D HA -0.103 4.534 4.640 -0.005 0.000 0.227 37 D C -1.772 174.504 176.300 -0.040 0.000 1.114 37 D CA -0.503 53.589 54.000 0.153 0.000 0.832 37 D CB 1.008 41.939 40.800 0.219 0.000 1.154 37 D HN 0.130 nan 8.370 nan 0.000 0.514 38 P HA 0.077 nan 4.420 nan 0.000 0.262 38 P C -0.333 176.800 177.300 -0.279 0.000 1.304 38 P CA -0.193 62.727 63.100 -0.301 0.000 0.859 38 P CB -0.039 31.408 31.700 -0.422 0.000 1.310 39 F N -0.008 120.046 119.950 0.174 0.000 2.384 39 F HA 0.260 4.783 4.527 -0.005 0.000 0.338 39 F C 1.894 177.801 175.800 0.180 0.000 1.103 39 F CA -0.461 57.623 58.000 0.139 0.000 1.157 39 F CB 0.632 39.699 39.000 0.110 0.000 1.167 39 F HN -0.305 nan 8.300 nan 0.000 0.529 40 L N 1.826 123.249 121.223 0.334 0.000 2.537 40 L HA 0.314 4.651 4.340 -0.005 0.000 0.224 40 L C -0.769 176.168 176.870 0.113 0.000 1.065 40 L CA 0.088 55.095 54.840 0.278 0.000 0.860 40 L CB 0.293 42.560 42.059 0.346 0.000 1.086 40 L HN 0.589 nan 8.230 nan 0.000 0.482 41 L N -3.141 118.056 121.223 -0.043 0.000 2.947 41 L HA 0.701 5.038 4.340 -0.005 0.000 0.267 41 L C -1.460 175.175 176.870 -0.390 0.000 1.004 41 L CA -0.734 53.925 54.840 -0.301 0.000 0.937 41 L CB 1.427 43.178 42.059 -0.513 0.000 1.496 41 L HN -0.204 nan 8.230 nan 0.000 0.409 45 D N 4.496 125.077 120.400 0.302 0.000 2.780 45 D HA 0.474 5.111 4.640 -0.005 0.000 0.242 45 D C -0.460 176.188 176.300 0.581 0.000 1.135 45 D CA -0.430 53.831 54.000 0.435 0.000 0.859 45 D CB 1.924 42.969 40.800 0.408 0.000 1.530 45 D HN 0.346 nan 8.370 nan 0.000 0.493 46 I N 2.896 123.756 120.570 0.485 0.000 2.410 46 I HA 0.415 4.582 4.170 -0.005 0.000 0.286 46 I C -0.716 175.694 176.117 0.487 0.000 1.009 46 I CA -0.803 60.708 61.300 0.351 0.000 1.111 46 I CB 0.752 38.775 38.000 0.038 0.000 1.262 46 I HN 0.268 nan 8.210 nan 0.000 0.443 47 F N 3.119 123.147 119.950 0.130 0.000 2.645 47 F HA 0.714 5.238 4.527 -0.005 0.000 0.310 47 F C -0.864 174.948 175.800 0.019 0.000 1.102 47 F CA -0.912 57.119 58.000 0.051 0.000 0.952 47 F CB 1.301 40.245 39.000 -0.092 0.000 1.326 47 F HN 0.255 nan 8.300 nan 0.000 0.456 48 E N 0.545 120.778 120.200 0.056 0.000 2.264 48 E HA 0.398 4.745 4.350 -0.005 0.000 0.260 48 E C -1.056 175.553 176.600 0.016 0.000 0.961 48 E CA -1.531 54.853 56.400 -0.027 0.000 0.834 48 E CB 1.561 31.258 29.700 -0.005 0.000 1.230 48 E HN 0.609 nan 8.360 nan 0.000 0.412 49 R N -0.008 120.489 120.500 -0.004 0.000 2.537 49 R HA 0.064 4.401 4.340 -0.005 0.000 0.281 49 R C 0.639 176.951 176.300 0.019 0.000 0.988 49 R CA 1.610 57.724 56.100 0.023 0.000 1.077 49 R CB -0.228 30.076 30.300 0.006 0.000 0.932 49 R HN 0.806 nan 8.270 nan 0.000 0.409 50 G N 2.240 111.058 108.800 0.031 0.000 2.176 50 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.232 50 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.232 50 G C 0.835 175.706 174.900 -0.049 0.000 0.986 50 G CA 0.371 45.469 45.100 -0.003 0.000 0.643 50 G HN 0.663 nan 8.290 nan 0.000 0.522 51 T N 0.366 114.863 114.554 -0.094 0.000 2.674 51 T HA 0.167 4.514 4.350 -0.005 0.000 0.265 51 T C 0.896 175.314 174.700 -0.470 0.000 1.039 51 T CA 1.442 63.323 62.100 -0.364 0.000 1.150 51 T CB -0.120 68.365 68.868 -0.638 0.000 0.864 51 T HN 0.278 nan 8.240 nan 0.000 0.427 52 F N 1.251 121.167 119.950 -0.057 0.000 2.432 52 F HA 0.455 4.979 4.527 -0.005 0.000 0.329 52 F C 0.513 176.248 175.800 -0.108 0.000 1.076 52 F CA -1.635 56.316 58.000 -0.082 0.000 1.018 52 F CB 0.781 39.710 39.000 -0.118 0.000 1.201 52 F HN -0.074 nan 8.300 nan 0.000 0.489 53 D N 0.172 120.591 120.400 0.032 0.000 2.385 53 D HA 0.360 4.997 4.640 -0.005 0.000 0.254 53 D C -0.637 175.365 176.300 -0.496 0.000 1.053 53 D CA -0.367 53.491 54.000 -0.238 0.000 0.992 53 D CB 2.014 42.642 40.800 -0.285 0.000 1.145 53 D HN 0.055 nan 8.370 nan 0.000 0.523 54 V N 1.890 121.553 119.914 -0.419 0.000 2.572 54 V HA 0.080 4.197 4.120 -0.005 0.000 0.291 54 V C -0.035 175.760 176.094 -0.498 0.000 1.039 54 V CA 0.435 62.527 62.300 -0.346 0.000 1.055 54 V CB 0.164 31.884 31.823 -0.173 0.000 0.969 54 V HN 0.422 nan 8.190 nan 0.000 0.482 55 H N 4.685 123.688 119.070 -0.112 0.000 2.894 55 H HA 0.439 4.992 4.556 -0.005 0.000 0.367 55 H C -2.630 172.619 175.328 -0.132 0.000 1.144 55 H CA -1.778 54.195 56.048 -0.125 0.000 1.180 55 H CB 2.554 32.215 29.762 -0.168 0.000 1.758 55 H HN 0.381 nan 8.280 nan 0.000 0.541 56 P HA 0.200 nan 4.420 nan 0.000 0.277 56 P C -0.438 176.672 177.300 -0.317 0.000 1.240 56 P CA -0.051 63.000 63.100 -0.082 0.000 0.798 56 P CB 1.571 33.250 31.700 -0.035 0.000 0.979 57 H N 1.206 120.265 119.070 -0.018 0.000 2.895 57 H HA 0.512 5.065 4.556 -0.005 0.000 0.373 57 H C 0.263 175.515 175.328 -0.126 0.000 1.174 57 H CA -0.458 55.506 56.048 -0.140 0.000 1.144 57 H CB 2.801 32.389 29.762 -0.291 0.000 1.793 57 H HN 0.526 nan 8.280 nan 0.000 0.551 58 R N -0.886 119.611 120.500 -0.005 0.000 2.668 58 R HA 0.499 4.836 4.340 -0.005 0.000 0.272 58 R C 0.133 176.393 176.300 -0.067 0.000 1.019 58 R CA -0.459 55.621 56.100 -0.034 0.000 0.894 58 R CB 1.434 31.723 30.300 -0.018 0.000 1.228 58 R HN 0.718 nan 8.270 nan 0.000 0.460 59 G N 1.337 110.104 108.800 -0.055 0.000 2.148 59 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 59 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 59 G C -0.010 174.842 174.900 -0.079 0.000 0.981 59 G CA 0.854 45.924 45.100 -0.050 0.000 0.670 59 G HN 0.918 nan 8.290 nan 0.000 0.528 60 I N -4.586 115.901 120.570 -0.140 0.000 3.279 60 I HA 0.907 5.074 4.170 -0.005 0.000 0.315 60 I C -0.660 175.330 176.117 -0.210 0.000 1.187 60 I CA -1.594 59.587 61.300 -0.199 0.000 0.953 60 I CB 1.844 39.615 38.000 -0.381 0.000 1.279 60 I HN -0.017 nan 8.210 nan 0.000 0.465 61 E N 1.197 121.270 120.200 -0.211 0.000 2.227 61 E HA 0.530 4.877 4.350 -0.005 0.000 0.268 61 E C -1.128 175.240 176.600 -0.386 0.000 0.907 61 E CA -0.915 55.341 56.400 -0.241 0.000 0.786 61 E CB 2.392 32.019 29.700 -0.121 0.000 1.191 61 E HN 0.765 nan 8.360 nan 0.000 0.411 62 T N -1.802 112.493 114.554 -0.433 0.000 2.856 62 T HA 0.601 4.948 4.350 -0.005 0.000 0.283 62 T C -0.524 173.923 174.700 -0.422 0.000 1.008 62 T CA -0.752 61.113 62.100 -0.392 0.000 0.997 62 T CB 1.181 69.796 68.868 -0.422 0.000 0.992 62 T HN 0.145 nan 8.240 nan 0.000 0.454 63 V N 2.977 122.667 119.914 -0.372 0.000 2.482 63 V HA 0.509 4.626 4.120 -0.005 0.000 0.295 63 V C -0.078 175.920 176.094 -0.160 0.000 1.026 63 V CA -0.735 61.309 62.300 -0.425 0.000 0.856 63 V CB 1.821 33.207 31.823 -0.729 0.000 1.001 63 V HN 1.155 nan 8.190 nan 0.000 0.424 64 T N 4.641 119.151 114.554 -0.074 0.000 2.794 64 T HA 0.522 4.869 4.350 -0.005 0.000 0.280 64 T C -0.990 173.732 174.700 0.037 0.000 0.987 64 T CA -0.286 61.825 62.100 0.019 0.000 0.993 64 T CB 1.099 70.006 68.868 0.064 0.000 0.939 64 T HN 0.563 nan 8.240 nan 0.000 0.449 65 Y N 3.011 123.277 120.300 -0.057 0.000 2.335 65 Y HA 0.560 5.107 4.550 -0.006 0.000 0.338 65 Y C -0.815 175.062 175.900 -0.038 0.000 0.977 65 Y CA -0.989 57.047 58.100 -0.106 0.000 1.114 65 Y CB 0.957 39.330 38.460 -0.144 0.000 1.182 65 Y HN 0.398 nan 8.280 nan 0.000 0.463 66 V N 8.919 128.500 119.914 -0.554 0.000 2.385 66 V HA 0.092 4.209 4.120 -0.005 0.000 0.269 66 V C 0.995 176.787 176.094 -0.504 0.000 1.043 66 V CA 0.127 62.224 62.300 -0.337 0.000 0.906 66 V CB 0.618 32.325 31.823 -0.194 0.000 0.995 66 V HN 0.948 nan 8.190 nan 0.000 0.467 67 I N 3.188 123.671 120.570 -0.144 0.000 2.277 67 I HA -0.013 4.154 4.170 -0.005 0.000 0.243 67 I C 1.054 177.170 176.117 -0.002 0.000 1.094 67 I CA 1.067 62.366 61.300 -0.001 0.000 1.393 67 I CB 0.088 38.011 38.000 -0.128 0.000 1.078 67 I HN 0.768 nan 8.210 nan 0.000 0.417 68 S N -0.631 115.087 115.700 0.029 0.000 2.596 68 S HA 0.746 5.213 4.470 -0.005 0.000 0.270 68 S C -0.310 174.305 174.600 0.025 0.000 1.155 68 S CA -0.189 58.039 58.200 0.047 0.000 0.827 68 S CB 1.753 65.017 63.200 0.106 0.000 1.130 68 S HN 0.699 nan 8.310 nan 0.000 0.467 69 G N 0.691 109.494 108.800 0.005 0.000 2.710 69 G HA2 0.148 4.105 3.960 -0.005 0.000 0.668 69 G HA3 0.148 4.105 3.960 -0.005 0.000 0.668 69 G C -1.588 173.296 174.900 -0.026 0.000 1.320 69 G CA -0.683 44.404 45.100 -0.022 0.000 0.860 69 G HN 0.866 nan 8.290 nan 0.000 0.538 70 E N -0.400 119.782 120.200 -0.030 0.000 2.155 70 E HA 0.533 4.880 4.350 -0.005 0.000 0.264 70 E C -0.636 175.962 176.600 -0.003 0.000 0.886 70 E CA -0.808 55.587 56.400 -0.007 0.000 0.752 70 E CB 2.136 31.838 29.700 0.003 0.000 1.133 70 E HN 0.547 nan 8.360 nan 0.000 0.414 71 L N 2.360 123.603 121.223 0.033 0.000 2.307 71 L HA 0.315 4.652 4.340 -0.005 0.000 0.284 71 L C -0.266 176.687 176.870 0.138 0.000 1.023 71 L CA -0.270 54.619 54.840 0.081 0.000 0.810 71 L CB 1.160 43.291 42.059 0.120 0.000 1.231 71 L HN 0.332 nan 8.230 nan 0.000 0.423 72 E N 3.030 123.330 120.200 0.165 0.000 2.134 72 E HA 0.241 4.588 4.350 -0.005 0.000 0.278 72 E C -1.342 175.420 176.600 0.269 0.000 0.959 72 E CA -0.465 56.063 56.400 0.214 0.000 0.783 72 E CB 1.004 30.817 29.700 0.188 0.000 1.095 72 E HN 0.569 nan 8.360 nan 0.000 0.399 73 H N 2.881 122.060 119.070 0.181 0.000 2.458 73 H HA 0.434 4.987 4.556 -0.005 0.000 0.330 73 H C -1.747 173.593 175.328 0.020 0.000 1.111 73 H CA -0.728 55.389 56.048 0.115 0.000 1.245 73 H CB 0.614 30.420 29.762 0.074 0.000 1.456 73 H HN 0.439 nan 8.280 nan 0.000 0.488 74 F N 4.411 123.781 119.950 -0.966 0.000 2.540 74 F HA 0.393 4.918 4.527 -0.005 0.000 0.317 74 F C -1.616 173.582 175.800 -1.002 0.000 1.104 74 F CA -0.647 56.751 58.000 -1.003 0.000 0.913 74 F CB 1.550 40.098 39.000 -0.754 0.000 1.170 74 F HN 0.828 nan 8.300 nan 0.000 0.450 75 D N 0.919 120.269 120.400 -1.749 0.000 2.596 75 D HA 0.297 4.934 4.640 -0.005 0.000 0.234 75 D C -0.432 175.030 176.300 -1.397 0.000 1.181 75 D CA -0.489 52.741 54.000 -1.283 0.000 0.856 75 D CB 1.689 42.247 40.800 -0.404 0.000 1.498 75 D HN 0.338 nan 8.370 nan 0.000 0.446 76 S N -0.253 115.010 115.700 -0.728 0.000 2.603 76 S HA -0.021 4.446 4.470 -0.005 0.000 0.220 76 S C 1.372 175.866 174.600 -0.177 0.000 0.967 76 S CA 0.359 58.364 58.200 -0.324 0.000 0.920 76 S CB -0.114 63.054 63.200 -0.052 0.000 0.773 76 S HN 0.432 nan 8.310 nan 0.000 0.529 77 K N 2.168 122.453 120.400 -0.192 0.000 2.108 77 K HA 0.454 4.771 4.320 -0.005 0.000 0.204 77 K C 1.864 178.415 176.600 -0.082 0.000 1.036 77 K CA 1.092 57.327 56.287 -0.086 0.000 0.965 77 K CB -0.717 31.764 32.500 -0.031 0.000 0.804 77 K HN 0.271 nan 8.250 nan 0.000 0.454 78 A N -0.509 122.233 122.820 -0.130 0.000 2.252 78 A HA 0.507 4.824 4.320 -0.005 0.000 0.213 78 A C 1.076 178.589 177.584 -0.118 0.000 1.188 78 A CA 0.747 52.738 52.037 -0.077 0.000 0.863 78 A CB -0.307 18.690 19.000 -0.005 0.000 0.893 78 A HN 0.532 nan 8.150 nan 0.000 0.495 79 G N -0.526 108.109 108.800 -0.275 0.000 2.496 79 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.243 79 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.243 79 G C -0.294 174.473 174.900 -0.220 0.000 1.176 79 G CA 0.026 45.021 45.100 -0.175 0.000 0.940 79 G HN 0.602 nan 8.290 nan 0.000 0.573 80 H N 1.307 120.412 119.070 0.059 0.000 2.467 80 H HA 0.669 5.222 4.556 -0.005 0.000 0.331 80 H C 0.614 175.985 175.328 0.072 0.000 1.120 80 H CA 0.564 56.662 56.048 0.084 0.000 1.270 80 H CB 1.445 31.276 29.762 0.116 0.000 1.466 80 H HN 0.996 nan 8.280 nan 0.000 0.504 81 S N 1.542 117.385 115.700 0.239 0.000 2.671 81 S HA 0.588 5.055 4.470 -0.005 0.000 0.277 81 S C -0.434 174.320 174.600 0.256 0.000 1.165 81 S CA -0.819 57.524 58.200 0.237 0.000 0.822 81 S CB 2.210 65.564 63.200 0.256 0.000 1.150 81 S HN 0.658 nan 8.310 nan 0.000 0.479 82 T N -0.725 113.957 114.554 0.213 0.000 2.906 82 T HA 0.780 5.127 4.350 -0.005 0.000 0.295 82 T C -0.935 173.858 174.700 0.155 0.000 1.075 82 T CA -0.862 61.344 62.100 0.177 0.000 1.005 82 T CB 1.125 70.068 68.868 0.124 0.000 1.136 82 T HN 0.709 nan 8.240 nan 0.000 0.498 83 L N 0.858 122.155 121.223 0.124 0.000 2.422 83 L HA 0.779 5.116 4.340 -0.005 0.000 0.264 83 L C 0.473 177.367 176.870 0.040 0.000 0.984 83 L CA -0.956 53.931 54.840 0.079 0.000 0.819 83 L CB 2.376 44.477 42.059 0.070 0.000 1.330 83 L HN 1.062 nan 8.230 nan 0.000 0.410 84 G N 1.410 110.218 108.800 0.013 0.000 2.932 84 G HA2 0.654 4.611 3.960 -0.005 0.000 0.283 84 G HA3 0.654 4.611 3.960 -0.005 0.000 0.283 84 G C -2.923 171.944 174.900 -0.054 0.000 1.336 84 G CA -1.622 43.474 45.100 -0.007 0.000 1.056 84 G HN 0.269 nan 8.290 nan 0.000 0.522 85 P HA 0.194 nan 4.420 nan 0.000 0.261 85 P C 0.863 178.103 177.300 -0.099 0.000 1.183 85 P CA 1.827 64.881 63.100 -0.078 0.000 0.761 85 P CB 0.864 32.555 31.700 -0.016 0.000 0.785 86 G N 1.998 110.642 108.800 -0.261 0.000 2.176 86 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.253 86 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.253 86 G C -0.000 174.791 174.900 -0.181 0.000 0.979 86 G CA -0.276 44.704 45.100 -0.201 0.000 0.641 86 G HN 0.481 nan 8.290 nan 0.000 0.530 87 D N -0.216 120.046 120.400 -0.229 0.000 2.294 87 D HA 0.651 5.288 4.640 -0.005 0.000 0.250 87 D C 0.284 176.452 176.300 -0.219 0.000 1.058 87 D CA -0.111 53.843 54.000 -0.076 0.000 0.950 87 D CB 2.081 42.875 40.800 -0.010 0.000 1.158 87 D HN 0.172 nan 8.370 nan 0.000 0.453 88 V N 0.814 120.685 119.914 -0.070 0.000 2.876 88 V HA 0.376 4.493 4.120 -0.005 0.000 0.312 88 V C -0.399 175.701 176.094 0.009 0.000 1.085 88 V CA -0.788 61.454 62.300 -0.098 0.000 0.945 88 V CB 2.103 33.775 31.823 -0.252 0.000 1.017 88 V HN 0.537 nan 8.190 nan 0.000 0.428 89 Q N 2.999 122.794 119.800 -0.009 0.000 2.394 89 Q HA 0.554 4.891 4.340 -0.005 0.000 0.273 89 Q C -1.597 174.389 176.000 -0.022 0.000 1.089 89 Q CA -0.713 55.043 55.803 -0.078 0.000 0.812 89 Q CB 3.021 31.702 28.738 -0.096 0.000 1.353 89 Q HN 0.721 nan 8.270 nan 0.000 0.438 93 A N 2.110 124.898 122.820 -0.053 0.000 1.930 93 A HA 0.564 4.881 4.320 -0.005 0.000 0.215 93 A C 1.946 179.520 177.584 -0.016 0.000 1.176 93 A CA 1.792 53.801 52.037 -0.046 0.000 0.632 93 A CB -1.136 17.808 19.000 -0.093 0.000 0.819 93 A HN 1.949 nan 8.150 nan 0.000 0.445 94 G N 0.645 109.438 108.800 -0.012 0.000 2.652 94 G HA2 -0.483 3.474 3.960 -0.005 0.000 0.318 94 G HA3 -0.483 3.474 3.960 -0.005 0.000 0.318 94 G C 1.166 176.068 174.900 0.003 0.000 1.295 94 G CA 1.893 47.000 45.100 0.012 0.000 0.999 94 G HN 1.129 nan 8.290 nan 0.000 0.548 95 R N 1.020 121.526 120.500 0.010 0.000 2.159 95 R HA 0.307 4.644 4.340 -0.005 0.000 0.237 95 R C 1.219 177.520 176.300 0.000 0.000 1.131 95 R CA 1.780 57.882 56.100 0.004 0.000 0.982 95 R CB -0.427 29.877 30.300 0.007 0.000 0.868 95 R HN 2.256 nan 8.270 nan 0.000 0.453 96 G N -0.632 108.169 108.800 0.001 0.000 2.322 96 G HA2 0.324 4.281 3.960 -0.005 0.000 0.289 96 G HA3 0.324 4.281 3.960 -0.005 0.000 0.289 96 G C -1.862 173.040 174.900 0.004 0.000 1.687 96 G CA -0.280 44.821 45.100 0.001 0.000 0.944 96 G HN 0.177 nan 8.290 nan 0.000 0.718 97 V N 1.350 121.269 119.914 0.009 0.000 3.147 97 V HA 0.833 4.949 4.120 -0.005 0.000 0.299 97 V C -0.388 175.724 176.094 0.030 0.000 1.302 97 V CA -0.030 62.274 62.300 0.006 0.000 1.015 97 V CB 2.288 34.109 31.823 -0.004 0.000 1.086 97 V HN 2.017 nan 8.190 nan 0.000 0.437 98 V N 2.568 122.501 119.914 0.031 0.000 2.732 98 V HA 0.929 5.046 4.120 -0.005 0.000 0.310 98 V C -0.586 175.575 176.094 0.112 0.000 1.053 98 V CA 0.100 62.452 62.300 0.086 0.000 0.957 98 V CB 1.315 33.194 31.823 0.092 0.000 1.018 98 V HN 1.388 nan 8.190 nan 0.000 0.452 99 H N 0.791 119.866 119.070 0.010 0.000 2.990 99 H HA 0.851 5.404 4.556 -0.005 0.000 0.343 99 H C -1.060 174.308 175.328 0.067 0.000 1.270 99 H CA -0.987 55.052 56.048 -0.015 0.000 1.118 99 H CB 2.264 32.044 29.762 0.029 0.000 1.861 99 H HN 0.882 nan 8.280 nan 0.000 0.544 100 K N 1.078 121.365 120.400 -0.188 0.000 2.550 100 K HA 0.221 4.538 4.320 -0.005 0.000 0.252 100 K C -1.544 175.042 176.600 -0.024 0.000 0.943 100 K CA -0.816 55.335 56.287 -0.227 0.000 0.806 100 K CB 1.897 34.348 32.500 -0.082 0.000 1.289 100 K HN 0.704 nan 8.250 nan 0.000 0.435 101 E N 2.850 123.087 120.200 0.063 0.000 2.129 101 E HA 0.250 4.597 4.350 -0.005 0.000 0.268 101 E C -1.413 175.442 176.600 0.424 0.000 0.900 101 E CA -0.622 55.949 56.400 0.285 0.000 0.755 101 E CB 1.783 31.686 29.700 0.338 0.000 1.117 101 E HN 0.513 nan 8.360 nan 0.000 0.410 102 D N 3.124 123.729 120.400 0.341 0.000 2.696 102 D HA 0.357 4.994 4.640 -0.005 0.000 0.251 102 D C -2.717 173.687 176.300 0.173 0.000 1.188 102 D CA -2.184 51.990 54.000 0.291 0.000 0.876 102 D CB 2.074 42.981 40.800 0.177 0.000 1.334 102 D HN -0.029 nan 8.370 nan 0.000 0.540 103 P HA 0.210 nan 4.420 nan 0.000 0.267 103 P C -0.811 176.489 177.300 0.001 0.000 1.200 103 P CA -0.317 62.752 63.100 -0.053 0.000 0.772 103 P CB 0.599 32.188 31.700 -0.185 0.000 0.855 104 A N 2.737 125.556 122.820 -0.002 0.000 2.507 104 A HA 0.145 4.462 4.320 -0.005 0.000 0.235 104 A C 0.785 178.364 177.584 -0.008 0.000 1.070 104 A CA 0.156 52.196 52.037 0.005 0.000 0.768 104 A CB -0.500 18.503 19.000 0.006 0.000 1.011 104 A HN 0.499 nan 8.150 nan 0.000 0.502 105 S N 0.598 116.295 115.700 -0.005 0.000 2.626 105 S HA 0.352 4.819 4.470 -0.005 0.000 0.303 105 S C 1.559 176.152 174.600 -0.012 0.000 1.256 105 S CA 1.294 59.489 58.200 -0.009 0.000 1.069 105 S CB -0.515 62.680 63.200 -0.008 0.000 0.807 105 S HN 2.477 nan 8.310 nan 0.000 0.500 106 G N 3.089 111.880 108.800 -0.014 0.000 2.184 106 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.264 106 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.264 106 G C 0.224 175.111 174.900 -0.021 0.000 0.975 106 G CA 0.483 45.574 45.100 -0.015 0.000 0.642 106 G HN 1.119 nan 8.290 nan 0.000 0.536 107 S N 0.009 115.691 115.700 -0.031 0.000 2.525 107 S HA 0.690 5.157 4.470 -0.005 0.000 0.290 107 S C 0.229 174.783 174.600 -0.076 0.000 1.152 107 S CA 0.450 58.623 58.200 -0.044 0.000 1.072 107 S CB 1.232 64.406 63.200 -0.044 0.000 1.027 107 S HN 0.409 nan 8.310 nan 0.000 0.500 108 T N 4.036 118.545 114.554 -0.074 0.000 2.749 108 T HA 0.421 4.768 4.350 -0.005 0.000 0.287 108 T C -0.557 174.059 174.700 -0.139 0.000 0.970 108 T CA -0.409 61.627 62.100 -0.107 0.000 0.980 108 T CB 1.022 69.859 68.868 -0.050 0.000 0.924 108 T HN 0.442 nan 8.240 nan 0.000 0.456 109 V N 4.245 123.970 119.914 -0.316 0.000 2.439 109 V HA 0.269 4.386 4.120 -0.005 0.000 0.282 109 V C 0.094 176.142 176.094 -0.076 0.000 1.039 109 V CA -0.720 61.398 62.300 -0.302 0.000 0.913 109 V CB 0.904 32.358 31.823 -0.616 0.000 0.983 109 V HN 0.865 nan 8.190 nan 0.000 0.460 110 H N 3.934 122.999 119.070 -0.009 0.000 2.551 110 H HA 0.637 5.190 4.556 -0.005 0.000 0.321 110 H C -0.194 175.234 175.328 0.167 0.000 1.028 110 H CA -0.326 55.795 56.048 0.122 0.000 1.215 110 H CB 1.150 30.977 29.762 0.108 0.000 1.414 110 H HN 0.801 nan 8.280 nan 0.000 0.480 111 S N 4.846 120.781 115.700 0.391 0.000 2.627 111 S HA 0.522 4.989 4.470 -0.005 0.000 0.283 111 S C -1.254 173.465 174.600 0.197 0.000 1.127 111 S CA -1.068 57.284 58.200 0.253 0.000 0.863 111 S CB 2.131 65.537 63.200 0.343 0.000 1.121 111 S HN 0.509 nan 8.310 nan 0.000 0.479 112 L N 1.461 122.772 121.223 0.146 0.000 2.325 112 L HA 0.605 4.942 4.340 -0.005 0.000 0.281 112 L C -0.708 176.179 176.870 0.028 0.000 1.004 112 L CA -0.476 54.389 54.840 0.041 0.000 0.823 112 L CB 1.914 43.980 42.059 0.011 0.000 1.236 112 L HN 0.776 nan 8.230 nan 0.000 0.415 113 Q N 3.522 123.296 119.800 -0.043 0.000 2.368 113 Q HA 0.521 4.858 4.340 -0.005 0.000 0.263 113 Q C -1.494 174.429 176.000 -0.129 0.000 1.009 113 Q CA -0.402 55.376 55.803 -0.043 0.000 0.818 113 Q CB 1.731 30.463 28.738 -0.011 0.000 1.239 113 Q HN 0.525 nan 8.270 nan 0.000 0.464 114 L N 4.225 125.374 121.223 -0.124 0.000 2.309 114 L HA 0.710 5.047 4.340 -0.005 0.000 0.282 114 L C -1.626 175.301 176.870 0.095 0.000 1.036 114 L CA -0.145 54.590 54.840 -0.174 0.000 0.806 114 L CB 0.743 42.593 42.059 -0.348 0.000 1.220 114 L HN 0.619 nan 8.230 nan 0.000 0.429 115 W N 4.880 126.065 121.300 -0.192 0.000 2.478 115 W HA 0.632 5.288 4.660 -0.005 0.000 0.318 115 W C -0.909 175.595 176.519 -0.025 0.000 1.062 115 W CA -0.997 56.256 57.345 -0.153 0.000 1.210 115 W CB 1.558 30.937 29.460 -0.135 0.000 1.325 115 W HN 0.170 nan 8.180 nan 0.000 0.496 116 V N 3.873 123.866 119.914 0.132 0.000 2.495 116 V HA 0.248 4.365 4.120 -0.005 0.000 0.298 116 V C 0.156 176.272 176.094 0.036 0.000 1.031 116 V CA -1.209 61.161 62.300 0.117 0.000 0.871 116 V CB 1.414 33.282 31.823 0.075 0.000 0.988 116 V HN 0.416 nan 8.190 nan 0.000 0.432 117 N N 3.214 121.935 118.700 0.036 0.000 2.508 117 N HA 0.321 5.058 4.740 -0.005 0.000 0.264 117 N C -0.812 174.691 175.510 -0.012 0.000 1.216 117 N CA 0.022 53.077 53.050 0.008 0.000 0.943 117 N CB 0.646 39.142 38.487 0.016 0.000 1.113 117 N HN 0.622 nan 8.380 nan 0.000 0.447 118 L N 3.863 125.079 121.223 -0.011 0.000 2.309 118 L HA 0.472 4.809 4.340 -0.005 0.000 0.282 118 L C -1.938 174.958 176.870 0.043 0.000 1.036 118 L CA -1.926 52.926 54.840 0.020 0.000 0.806 118 L CB 1.692 43.775 42.059 0.040 0.000 1.220 118 L HN 0.473 nan 8.230 nan 0.000 0.429 119 P HA 0.012 nan 4.420 nan 0.000 0.270 119 P C 0.552 177.914 177.300 0.103 0.000 1.223 119 P CA -0.140 63.027 63.100 0.112 0.000 0.785 119 P CB 0.834 32.660 31.700 0.210 0.000 0.923 120 S N 2.014 117.732 115.700 0.031 0.000 2.380 120 S HA -0.278 4.189 4.470 -0.005 0.000 0.229 120 S C 1.888 176.470 174.600 -0.029 0.000 1.043 120 S CA 1.863 60.059 58.200 -0.008 0.000 1.038 120 S CB -1.106 62.076 63.200 -0.030 0.000 0.872 120 S HN 0.497 nan 8.310 nan 0.000 0.456 121 A N -0.816 121.965 122.820 -0.064 0.000 2.076 121 A HA -0.016 4.301 4.320 -0.005 0.000 0.220 121 A C 1.446 178.792 177.584 -0.397 0.000 1.160 121 A CA 1.491 53.365 52.037 -0.271 0.000 0.653 121 A CB -0.590 18.150 19.000 -0.433 0.000 0.801 121 A HN 0.784 nan 8.150 nan 0.000 0.455 122 Y N -0.972 119.322 120.300 -0.011 0.000 2.500 122 Y HA 0.258 4.805 4.550 -0.005 0.000 0.246 122 Y C 1.012 176.904 175.900 -0.012 0.000 1.146 122 Y CA -0.683 57.413 58.100 -0.007 0.000 1.230 122 Y CB 0.280 38.741 38.460 0.001 0.000 1.214 122 Y HN 0.048 nan 8.280 nan 0.000 0.526 126 E N 3.178 123.406 120.200 0.047 0.000 2.413 126 E HA 0.227 4.574 4.350 -0.005 0.000 0.263 126 E C -2.073 174.551 176.600 0.040 0.000 1.015 126 E CA -1.228 55.194 56.400 0.036 0.000 0.916 126 E CB 0.522 30.242 29.700 0.034 0.000 0.947 126 E HN 0.387 nan 8.360 nan 0.000 0.440 127 P HA 0.099 nan 4.420 nan 0.000 0.269 127 P C -0.271 177.062 177.300 0.055 0.000 1.209 127 P CA 0.181 63.304 63.100 0.038 0.000 0.776 127 P CB 0.771 32.484 31.700 0.022 0.000 0.876 128 R N 1.692 122.240 120.500 0.079 0.000 2.643 128 R HA 0.481 4.818 4.340 -0.005 0.000 0.269 128 R C -2.114 174.285 176.300 0.165 0.000 1.037 128 R CA -0.774 55.386 56.100 0.101 0.000 0.894 128 R CB 1.376 31.717 30.300 0.069 0.000 1.238 128 R HN 0.460 nan 8.270 nan 0.000 0.459 129 Y N 2.307 122.624 120.300 0.029 0.000 2.391 129 Y HA 0.389 4.936 4.550 -0.005 0.000 0.341 129 Y C -1.393 174.526 175.900 0.033 0.000 0.965 129 Y CA -0.427 57.688 58.100 0.026 0.000 1.067 129 Y CB 2.253 40.721 38.460 0.013 0.000 1.199 129 Y HN 0.550 nan 8.280 nan 0.000 0.450 130 Q N 4.987 124.427 119.800 -0.601 0.000 2.325 130 Q HA 0.289 4.626 4.340 -0.005 0.000 0.270 130 Q C -1.196 174.385 176.000 -0.697 0.000 1.020 130 Q CA -0.939 54.592 55.803 -0.455 0.000 0.785 130 Q CB 1.915 30.537 28.738 -0.194 0.000 1.259 130 Q HN 0.589 nan 8.270 nan 0.000 0.452 131 N N 3.894 122.329 118.700 -0.442 0.000 2.426 131 N HA 0.256 4.993 4.740 -0.005 0.000 0.257 131 N C -1.252 174.231 175.510 -0.044 0.000 1.002 131 N CA -0.147 52.779 53.050 -0.207 0.000 0.942 131 N CB 0.723 39.237 38.487 0.046 0.000 1.112 131 N HN 0.588 nan 8.380 nan 0.000 0.499 132 L N 4.828 126.067 121.223 0.028 0.000 2.371 132 L HA 0.385 4.722 4.340 -0.005 0.000 0.262 132 L C 0.400 177.396 176.870 0.209 0.000 1.054 132 L CA -0.843 54.079 54.840 0.137 0.000 0.924 132 L CB 0.590 42.808 42.059 0.266 0.000 1.295 132 L HN 0.229 nan 8.230 nan 0.000 0.441 133 R N 0.767 121.345 120.500 0.130 0.000 2.489 133 R HA 0.038 4.375 4.340 -0.005 0.000 0.287 133 R C 1.386 177.774 176.300 0.147 0.000 1.053 133 R CA -0.005 56.172 56.100 0.128 0.000 1.036 133 R CB 1.178 31.521 30.300 0.073 0.000 0.966 133 R HN 0.506 nan 8.270 nan 0.000 0.432 134 S N 3.062 118.884 115.700 0.204 0.000 2.372 134 S HA -0.241 4.226 4.470 -0.005 0.000 0.227 134 S C 1.561 176.163 174.600 0.003 0.000 1.044 134 S CA 2.154 60.455 58.200 0.169 0.000 1.050 134 S CB 0.049 63.381 63.200 0.220 0.000 0.901 134 S HN 0.688 nan 8.310 nan 0.000 0.447 135 K N 0.172 120.586 120.400 0.023 0.000 2.280 135 K HA -0.018 4.299 4.320 -0.005 0.000 0.202 135 K C 0.210 176.792 176.600 -0.029 0.000 1.047 135 K CA 1.147 57.431 56.287 -0.004 0.000 0.942 135 K CB -0.253 32.254 32.500 0.012 0.000 0.739 135 K HN 0.315 nan 8.250 nan 0.000 0.457 139 V N 0.790 120.649 119.914 -0.093 0.000 2.686 139 V HA 0.551 4.668 4.120 -0.005 0.000 0.306 139 V C -0.511 175.549 176.094 -0.057 0.000 1.065 139 V CA -0.726 61.526 62.300 -0.080 0.000 0.894 139 V CB 2.107 33.888 31.823 -0.070 0.000 1.004 139 V HN 0.604 nan 8.190 nan 0.000 0.424 140 R N 4.972 125.442 120.500 -0.050 0.000 2.242 140 R HA 0.381 4.718 4.340 -0.005 0.000 0.334 140 R C -0.506 175.775 176.300 -0.032 0.000 1.071 140 R CA -0.175 55.902 56.100 -0.038 0.000 0.922 140 R CB 0.615 30.894 30.300 -0.035 0.000 1.023 140 R HN 0.581 nan 8.270 nan 0.000 0.458 141 K N 3.416 123.799 120.400 -0.029 0.000 2.240 141 K HA 0.209 4.526 4.320 -0.005 0.000 0.271 141 K C -0.315 176.271 176.600 -0.022 0.000 1.018 141 K CA -0.336 55.937 56.287 -0.024 0.000 0.874 141 K CB 1.663 34.150 32.500 -0.022 0.000 1.098 141 K HN 0.480 nan 8.250 nan 0.000 0.458 142 E N 1.492 121.679 120.200 -0.021 0.000 2.378 142 E HA 0.096 4.443 4.350 -0.005 0.000 0.265 142 E C -0.999 175.590 176.600 -0.018 0.000 0.932 142 E CA -0.960 55.428 56.400 -0.021 0.000 0.795 142 E CB 1.975 31.661 29.700 -0.024 0.000 1.296 142 E HN 0.495 nan 8.360 nan 0.000 0.438 143 E N 0.376 120.565 120.200 -0.019 0.000 2.406 143 E HA 0.068 4.415 4.350 -0.005 0.000 0.258 143 E C 0.457 177.046 176.600 -0.018 0.000 1.043 143 E CA 0.864 57.254 56.400 -0.017 0.000 0.929 143 E CB -0.198 29.492 29.700 -0.017 0.000 0.969 143 E HN 0.769 nan 8.360 nan 0.000 0.462 144 G N 2.563 111.354 108.800 -0.015 0.000 2.162 144 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.260 144 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.260 144 G C 0.005 174.896 174.900 -0.016 0.000 0.976 144 G CA 0.121 45.212 45.100 -0.016 0.000 0.655 144 G HN 1.003 nan 8.290 nan 0.000 0.533 145 A N -1.102 121.709 122.820 -0.015 0.000 2.589 145 A HA 0.980 5.296 4.320 -0.005 0.000 0.296 145 A C -0.217 177.360 177.584 -0.012 0.000 1.062 145 A CA 0.560 52.590 52.037 -0.013 0.000 0.686 145 A CB 1.295 20.284 19.000 -0.019 0.000 1.282 145 A HN 1.827 nan 8.150 nan 0.000 0.404 146 T N -0.886 113.664 114.554 -0.007 0.000 2.861 146 T HA 0.720 5.067 4.350 -0.005 0.000 0.287 146 T C -0.846 173.850 174.700 -0.007 0.000 1.003 146 T CA -0.376 61.718 62.100 -0.009 0.000 0.977 146 T CB 0.923 69.788 68.868 -0.005 0.000 0.996 146 T HN 0.491 nan 8.240 nan 0.000 0.448 147 I N 2.179 122.738 120.570 -0.018 0.000 2.420 147 I HA 0.446 4.613 4.170 -0.005 0.000 0.282 147 I C 0.220 176.314 176.117 -0.039 0.000 1.019 147 I CA -0.645 60.644 61.300 -0.018 0.000 1.130 147 I CB 1.590 39.577 38.000 -0.021 0.000 1.262 147 I HN 0.587 nan 8.210 nan 0.000 0.454 148 R N 5.543 126.018 120.500 -0.041 0.000 2.265 148 R HA 0.668 5.005 4.340 -0.005 0.000 0.319 148 R C -1.238 174.964 176.300 -0.164 0.000 1.006 148 R CA -0.516 55.504 56.100 -0.133 0.000 0.880 148 R CB 1.094 31.306 30.300 -0.146 0.000 1.077 148 R HN 0.426 nan 8.270 nan 0.000 0.454 149 V N 6.851 126.632 119.914 -0.222 0.000 2.333 149 V HA 0.200 4.317 4.120 -0.005 0.000 0.274 149 V C 0.209 176.167 176.094 -0.227 0.000 1.028 149 V CA -0.229 61.990 62.300 -0.135 0.000 0.851 149 V CB 0.933 32.705 31.823 -0.085 0.000 1.000 149 V HN 0.831 nan 8.190 nan 0.000 0.456 150 F N 1.918 121.876 119.950 0.013 0.000 2.530 150 F HA 0.249 4.774 4.527 -0.003 0.000 0.292 150 F C 1.340 177.145 175.800 0.009 0.000 1.109 150 F CA 0.606 58.633 58.000 0.045 0.000 1.450 150 F CB 0.557 39.627 39.000 0.117 0.000 1.114 150 F HN 0.534 nan 8.300 nan 0.000 0.560 151 S N -1.400 114.396 115.700 0.161 0.000 2.537 151 S HA 0.542 5.009 4.470 -0.005 0.000 0.271 151 S C -0.120 174.508 174.600 0.046 0.000 1.148 151 S CA -0.219 57.985 58.200 0.008 0.000 0.868 151 S CB 0.809 63.995 63.200 -0.023 0.000 1.115 151 S HN 0.687 nan 8.310 nan 0.000 0.461 152 G N 2.691 111.492 108.800 0.001 0.000 2.528 152 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.262 152 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.262 152 G C -0.070 174.845 174.900 0.026 0.000 1.200 152 G CA 0.468 45.600 45.100 0.053 0.000 0.951 152 G HN 2.217 nan 8.290 nan 0.000 0.566 153 S N -2.042 113.681 115.700 0.038 0.000 2.579 153 S HA 0.785 5.252 4.470 -0.005 0.000 0.272 153 S C -0.716 173.882 174.600 -0.003 0.000 1.141 153 S CA 0.602 58.804 58.200 0.002 0.000 0.843 153 S CB 2.053 65.247 63.200 -0.010 0.000 1.122 153 S HN 2.141 nan 8.310 nan 0.000 0.468 154 S N 1.088 116.776 115.700 -0.020 0.000 2.776 154 S HA 0.464 4.931 4.470 -0.005 0.000 0.284 154 S C -0.891 173.689 174.600 -0.033 0.000 1.160 154 S CA -0.635 57.550 58.200 -0.025 0.000 1.051 154 S CB 0.016 63.202 63.200 -0.022 0.000 1.037 154 S HN 0.761 nan 8.310 nan 0.000 0.485 155 K N 2.942 123.320 120.400 -0.038 0.000 3.177 155 K HA -0.228 4.089 4.320 -0.005 0.000 0.266 155 K C 0.980 177.559 176.600 -0.034 0.000 0.937 155 K CA 1.113 57.377 56.287 -0.038 0.000 0.702 155 K CB -1.994 30.484 32.500 -0.037 0.000 1.365 155 K HN 1.572 nan 8.250 nan 0.000 0.466 156 G N -1.661 107.119 108.800 -0.034 0.000 2.199 156 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.254 156 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.254 156 G C 0.198 175.080 174.900 -0.030 0.000 0.982 156 G CA 0.087 45.169 45.100 -0.030 0.000 0.632 156 G HN 0.272 nan 8.290 nan 0.000 0.529 157 V N 1.801 121.694 119.914 -0.033 0.000 2.439 157 V HA 0.457 4.574 4.120 -0.005 0.000 0.271 157 V C 0.601 176.671 176.094 -0.040 0.000 1.040 157 V CA 0.503 62.780 62.300 -0.039 0.000 1.002 157 V CB 1.355 33.152 31.823 -0.044 0.000 1.000 157 V HN 0.447 nan 8.190 nan 0.000 0.477 158 K N 4.650 125.024 120.400 -0.043 0.000 2.323 158 K HA 0.739 5.056 4.320 -0.005 0.000 0.259 158 K C -0.135 176.430 176.600 -0.058 0.000 0.947 158 K CA -0.546 55.716 56.287 -0.042 0.000 0.819 158 K CB 1.588 34.067 32.500 -0.036 0.000 1.109 158 K HN 0.734 nan 8.250 nan 0.000 0.429 159 A N 4.524 127.304 122.820 -0.066 0.000 2.371 159 A HA 0.317 4.634 4.320 -0.005 0.000 0.257 159 A C -1.706 175.822 177.584 -0.092 0.000 1.089 159 A CA -1.221 50.763 52.037 -0.087 0.000 0.794 159 A CB 0.076 19.023 19.000 -0.090 0.000 1.029 159 A HN 0.772 nan 8.150 nan 0.000 0.488 160 P HA 0.020 nan 4.420 nan 0.000 0.249 160 P C 0.220 177.441 177.300 -0.133 0.000 1.229 160 P CA 0.311 63.354 63.100 -0.095 0.000 0.788 160 P CB -0.341 31.314 31.700 -0.076 0.000 1.072 161 T N 2.073 116.522 114.554 -0.174 0.000 2.849 161 T HA -0.029 4.318 4.350 -0.005 0.000 0.289 161 T C 0.512 175.012 174.700 -0.334 0.000 1.010 161 T CA 0.540 62.469 62.100 -0.284 0.000 1.161 161 T CB 0.151 68.788 68.868 -0.384 0.000 0.989 161 T HN 0.146 nan 8.240 nan 0.000 0.523 162 K N 3.922 124.122 120.400 -0.334 0.000 2.322 162 K HA 0.207 4.524 4.320 -0.005 0.000 0.283 162 K C 0.287 176.648 176.600 -0.399 0.000 1.042 162 K CA -0.030 56.089 56.287 -0.280 0.000 0.958 162 K CB 0.522 32.911 32.500 -0.185 0.000 0.984 162 K HN 0.587 nan 8.250 nan 0.000 0.473 163 N N 2.238 120.772 118.700 -0.276 0.000 2.272 163 N HA 0.318 5.055 4.740 -0.005 0.000 0.305 163 N C 0.285 175.697 175.510 -0.163 0.000 1.103 163 N CA -0.547 52.367 53.050 -0.227 0.000 0.791 163 N CB 1.622 40.008 38.487 -0.168 0.000 1.356 163 N HN 0.345 nan 8.380 nan 0.000 0.486 164 I N 0.514 120.995 120.570 -0.148 0.000 3.025 164 I HA 0.057 4.224 4.170 -0.005 0.000 0.236 164 I C 0.362 176.315 176.117 -0.274 0.000 1.063 164 I CA 0.251 61.354 61.300 -0.329 0.000 1.476 164 I CB 0.187 37.953 38.000 -0.390 0.000 1.331 164 I HN 0.212 nan 8.210 nan 0.000 0.457 165 V N 3.691 123.511 119.914 -0.157 0.000 2.521 165 V HA 0.079 4.196 4.120 -0.005 0.000 0.286 165 V C -2.207 173.856 176.094 -0.052 0.000 1.034 165 V CA -1.131 61.108 62.300 -0.101 0.000 1.045 165 V CB 0.039 31.811 31.823 -0.085 0.000 0.974 165 V HN 0.127 nan 8.190 nan 0.000 0.480 166 P HA 0.129 nan 4.420 nan 0.000 0.262 166 P C -0.814 176.447 177.300 -0.066 0.000 1.199 166 P CA 0.323 63.416 63.100 -0.011 0.000 0.763 166 P CB 0.422 32.170 31.700 0.081 0.000 0.790 167 V N 4.268 124.237 119.914 0.092 0.000 2.577 167 V HA 0.351 4.468 4.120 -0.005 0.000 0.303 167 V C 0.427 176.692 176.094 0.285 0.000 1.042 167 V CA -0.321 62.113 62.300 0.223 0.000 0.872 167 V CB 2.255 34.379 31.823 0.502 0.000 0.998 167 V HN 0.430 nan 8.190 nan 0.000 0.423 174 V N 4.649 124.566 119.914 0.006 0.000 2.531 174 V HA 0.451 4.568 4.120 -0.005 0.000 0.301 174 V C -0.055 176.032 176.094 -0.012 0.000 1.034 174 V CA -0.796 61.499 62.300 -0.009 0.000 0.865 174 V CB 2.124 33.934 31.823 -0.021 0.000 0.995 174 V HN 0.520 nan 8.190 nan 0.000 0.424 175 E N 4.371 124.562 120.200 -0.015 0.000 2.366 175 E HA 0.302 4.649 4.350 -0.005 0.000 0.266 175 E C -2.530 174.056 176.600 -0.023 0.000 1.051 175 E CA -2.319 54.072 56.400 -0.014 0.000 0.884 175 E CB 0.577 30.270 29.700 -0.012 0.000 1.006 175 E HN 0.366 nan 8.360 nan 0.000 0.417 176 P HA -0.004 nan 4.420 nan 0.000 0.262 176 P C 0.788 178.069 177.300 -0.031 0.000 1.182 176 P CA 1.077 64.161 63.100 -0.027 0.000 0.761 176 P CB 0.377 32.066 31.700 -0.017 0.000 0.795 177 G N 1.723 110.498 108.800 -0.042 0.000 2.241 177 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.244 177 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.244 177 G C 0.325 175.196 174.900 -0.048 0.000 0.998 177 G CA 0.108 45.183 45.100 -0.043 0.000 0.621 177 G HN 0.603 nan 8.290 nan 0.000 0.519 178 T N 2.162 116.687 114.554 -0.049 0.000 2.869 178 T HA 0.548 4.895 4.350 -0.005 0.000 0.295 178 T C 0.241 174.900 174.700 -0.068 0.000 0.987 178 T CA 0.712 62.782 62.100 -0.050 0.000 1.109 178 T CB 1.473 70.317 68.868 -0.039 0.000 0.932 178 T HN 0.220 nan 8.240 nan 0.000 0.518 179 T N 3.150 117.665 114.554 -0.065 0.000 2.794 179 T HA 0.582 4.929 4.350 -0.005 0.000 0.280 179 T C -0.325 174.337 174.700 -0.063 0.000 0.987 179 T CA -0.536 61.518 62.100 -0.077 0.000 0.993 179 T CB 1.064 69.889 68.868 -0.072 0.000 0.939 179 T HN 0.307 nan 8.240 nan 0.000 0.449 180 V N 3.285 123.159 119.914 -0.067 0.000 2.823 180 V HA 0.610 4.727 4.120 -0.005 0.000 0.312 180 V C -0.484 175.579 176.094 -0.053 0.000 1.072 180 V CA -0.795 61.474 62.300 -0.051 0.000 0.937 180 V CB 2.277 34.077 31.823 -0.038 0.000 1.013 180 V HN 0.677 nan 8.190 nan 0.000 0.430 181 V N 3.083 122.968 119.914 -0.049 0.000 2.495 181 V HA 0.523 4.640 4.120 -0.005 0.000 0.298 181 V C -0.515 175.547 176.094 -0.054 0.000 1.031 181 V CA -0.626 61.641 62.300 -0.056 0.000 0.871 181 V CB 1.743 33.532 31.823 -0.057 0.000 0.988 181 V HN 0.928 nan 8.190 nan 0.000 0.432 182 Q N 3.870 123.631 119.800 -0.065 0.000 2.307 182 Q HA 0.367 4.704 4.340 -0.005 0.000 0.262 182 Q C -0.679 175.269 176.000 -0.085 0.000 0.961 182 Q CA -0.557 55.209 55.803 -0.063 0.000 0.882 182 Q CB 1.345 30.052 28.738 -0.051 0.000 1.264 182 Q HN 0.861 nan 8.270 nan 0.000 0.446 183 D N 4.180 124.535 120.400 -0.075 0.000 2.302 183 D HA 0.338 4.975 4.640 -0.005 0.000 0.248 183 D C -0.616 175.620 176.300 -0.106 0.000 1.094 183 D CA -0.172 53.773 54.000 -0.092 0.000 0.897 183 D CB 1.050 41.801 40.800 -0.082 0.000 1.200 183 D HN 0.505 nan 8.370 nan 0.000 0.429 184 L N 1.260 122.404 121.223 -0.131 0.000 2.455 184 L HA 0.338 4.675 4.340 -0.005 0.000 0.264 184 L C -2.608 174.128 176.870 -0.222 0.000 0.968 184 L CA -2.267 52.464 54.840 -0.182 0.000 0.827 184 L CB 2.768 44.795 42.059 -0.055 0.000 1.317 184 L HN 0.130 nan 8.230 nan 0.000 0.407 185 P HA 0.025 nan 4.420 nan 0.000 0.266 185 P C 0.721 178.006 177.300 -0.026 0.000 1.195 185 P CA 0.037 63.002 63.100 -0.224 0.000 0.768 185 P CB 0.850 32.331 31.700 -0.365 0.000 0.838 186 G N 2.178 111.055 108.800 0.128 0.000 2.462 186 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.220 186 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.220 186 G C 1.102 176.188 174.900 0.309 0.000 1.121 186 G CA 0.577 45.797 45.100 0.202 0.000 0.758 186 G HN 0.726 nan 8.290 nan 0.000 0.559 187 H N -1.792 117.404 119.070 0.209 0.000 2.548 187 H HA 0.121 4.673 4.556 -0.005 0.000 0.265 187 H C -0.014 175.518 175.328 0.339 0.000 0.969 187 H CA -0.469 55.723 56.048 0.240 0.000 1.155 187 H CB -0.458 29.421 29.762 0.196 0.000 1.394 187 H HN 0.222 nan 8.280 nan 0.000 0.570 188 Y N 2.394 122.532 120.300 -0.269 0.000 2.480 188 Y HA 0.128 4.676 4.550 -0.005 0.000 0.338 188 Y C 0.752 176.709 175.900 0.096 0.000 1.220 188 Y CA -0.330 57.683 58.100 -0.145 0.000 1.430 188 Y CB 0.379 38.797 38.460 -0.069 0.000 1.311 188 Y HN 0.240 nan 8.280 nan 0.000 0.575 189 N N 0.614 119.451 118.700 0.228 0.000 2.342 189 N HA 0.660 5.397 4.740 -0.005 0.000 0.293 189 N C -0.493 175.264 175.510 0.410 0.000 1.026 189 N CA -0.087 53.140 53.050 0.295 0.000 0.857 189 N CB 1.556 40.167 38.487 0.206 0.000 1.256 189 N HN 0.820 nan 8.380 nan 0.000 0.484 190 G N 0.743 109.795 108.800 0.420 0.000 2.619 190 G HA2 0.666 4.623 3.960 -0.005 0.000 0.305 190 G HA3 0.666 4.623 3.960 -0.005 0.000 0.305 190 G C -1.777 172.894 174.900 -0.382 0.000 1.330 190 G CA -0.646 44.595 45.100 0.235 0.000 0.789 190 G HN 0.593 nan 8.290 nan 0.000 0.487 191 F N -1.690 117.649 119.950 -1.018 0.000 2.858 191 F HA 0.805 5.330 4.527 -0.004 0.000 0.319 191 F C -1.759 173.537 175.800 -0.839 0.000 1.166 191 F CA -1.481 55.651 58.000 -1.446 0.000 0.899 191 F CB 1.024 39.336 39.000 -1.147 0.000 1.332 191 F HN 0.787 nan 8.300 nan 0.000 0.461 192 L N 0.457 121.410 121.223 -0.451 0.000 2.350 192 L HA 0.799 5.136 4.340 -0.005 0.000 0.260 192 L C -1.794 175.088 176.870 0.020 0.000 1.015 192 L CA -1.257 53.492 54.840 -0.151 0.000 0.821 192 L CB 1.748 43.809 42.059 0.004 0.000 1.370 192 L HN 0.852 nan 8.230 nan 0.000 0.416 193 Y N 1.585 121.850 120.300 -0.059 0.000 2.391 193 Y HA 0.754 5.301 4.550 -0.005 0.000 0.341 193 Y C -1.020 174.834 175.900 -0.077 0.000 0.965 193 Y CA -1.088 56.981 58.100 -0.052 0.000 1.067 193 Y CB 1.596 40.076 38.460 0.035 0.000 1.199 193 Y HN 0.669 nan 8.280 nan 0.000 0.450 194 I N 7.920 128.030 120.570 -0.768 0.000 2.315 194 I HA 0.147 4.314 4.170 -0.005 0.000 0.291 194 I C 0.479 176.243 176.117 -0.588 0.000 1.006 194 I CA -0.031 60.974 61.300 -0.492 0.000 1.265 194 I CB 1.352 39.175 38.000 -0.296 0.000 1.387 194 I HN 0.769 nan 8.210 nan 0.000 0.475 195 L N 4.640 125.705 121.223 -0.263 0.000 2.202 195 L HA 0.210 4.547 4.340 -0.005 0.000 0.205 195 L C 0.854 177.698 176.870 -0.044 0.000 1.083 195 L CA 0.912 55.689 54.840 -0.106 0.000 0.790 195 L CB 0.024 42.077 42.059 -0.011 0.000 0.942 195 L HN 0.625 nan 8.230 nan 0.000 0.452 196 E N -1.053 119.124 120.200 -0.038 0.000 2.335 196 E HA 0.442 4.789 4.350 -0.005 0.000 0.280 196 E C -0.421 176.182 176.600 0.005 0.000 0.918 196 E CA 0.145 56.546 56.400 0.002 0.000 0.765 196 E CB 1.861 31.576 29.700 0.026 0.000 1.218 196 E HN 0.105 nan 8.360 nan 0.000 0.425 197 G N 1.988 110.796 108.800 0.013 0.000 2.584 197 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.229 197 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.229 197 G C -0.613 174.308 174.900 0.036 0.000 1.320 197 G CA -0.148 44.965 45.100 0.022 0.000 0.891 197 G HN 1.348 nan 8.290 nan 0.000 0.573 198 S N -1.806 113.925 115.700 0.052 0.000 2.587 198 S HA 1.007 5.474 4.470 -0.005 0.000 0.269 198 S C -0.054 174.584 174.600 0.063 0.000 1.154 198 S CA 0.437 58.690 58.200 0.088 0.000 0.824 198 S CB 1.534 64.771 63.200 0.061 0.000 1.118 198 S HN 2.836 nan 8.310 nan 0.000 0.462 199 G N -0.439 108.414 108.800 0.088 0.000 2.489 199 G HA2 0.689 4.646 3.960 -0.005 0.000 0.305 199 G HA3 0.689 4.646 3.960 -0.005 0.000 0.305 199 G C -1.188 173.592 174.900 -0.200 0.000 1.311 199 G CA -0.024 44.979 45.100 -0.162 0.000 0.813 199 G HN 1.920 nan 8.290 nan 0.000 0.480 200 V N -2.591 117.039 119.914 -0.473 0.000 2.864 200 V HA 0.959 5.076 4.120 -0.005 0.000 0.314 200 V C -1.175 174.560 176.094 -0.597 0.000 1.073 200 V CA -1.224 60.906 62.300 -0.283 0.000 0.956 200 V CB 1.510 33.269 31.823 -0.106 0.000 1.023 200 V HN 0.678 nan 8.190 nan 0.000 0.435 201 F N 1.410 121.372 119.950 0.020 0.000 2.581 201 F HA 0.892 5.416 4.527 -0.005 0.000 0.311 201 F C 0.754 176.566 175.800 0.021 0.000 1.113 201 F CA 0.374 58.387 58.000 0.021 0.000 0.935 201 F CB 2.099 41.133 39.000 0.056 0.000 1.232 201 F HN 1.282 nan 8.300 nan 0.000 0.445 202 G N 1.034 109.925 108.800 0.152 0.000 2.741 202 G HA2 0.092 4.049 3.960 -0.005 0.000 0.222 202 G HA3 0.092 4.049 3.960 -0.005 0.000 0.222 202 G C 0.728 175.660 174.900 0.053 0.000 1.364 202 G CA -0.158 44.994 45.100 0.087 0.000 0.866 202 G HN 1.340 nan 8.290 nan 0.000 0.555 203 A N -1.365 121.485 122.820 0.050 0.000 1.978 203 A HA 0.074 4.391 4.320 -0.005 0.000 0.220 203 A C 1.751 179.359 177.584 0.041 0.000 1.170 203 A CA 2.509 54.568 52.037 0.037 0.000 0.636 203 A CB -0.215 18.812 19.000 0.046 0.000 0.810 203 A HN 0.674 nan 8.150 nan 0.000 0.448 204 D N -0.312 120.125 120.400 0.061 0.000 2.363 204 D HA 0.051 4.688 4.640 -0.005 0.000 0.214 204 D C -0.391 175.944 176.300 0.058 0.000 1.093 204 D CA -0.072 53.962 54.000 0.057 0.000 0.837 204 D CB -0.119 40.722 40.800 0.067 0.000 0.948 204 D HN 0.324 nan 8.370 nan 0.000 0.507 205 N N 1.394 120.128 118.700 0.058 0.000 2.714 205 N HA -0.165 4.572 4.740 -0.005 0.000 0.253 205 N C -0.268 175.293 175.510 0.086 0.000 1.024 205 N CA 0.451 53.529 53.050 0.047 0.000 0.726 205 N CB -0.972 37.522 38.487 0.010 0.000 0.908 205 N HN 0.311 nan 8.380 nan 0.000 0.542 206 I N 1.102 121.759 120.570 0.146 0.000 2.556 206 I HA 0.021 4.188 4.170 -0.005 0.000 0.284 206 I C 1.315 177.578 176.117 0.244 0.000 1.114 206 I CA 0.141 61.543 61.300 0.170 0.000 1.418 206 I CB 0.275 38.380 38.000 0.176 0.000 1.394 206 I HN 0.076 nan 8.210 nan 0.000 0.552 207 E N 3.629 123.937 120.200 0.180 0.000 2.373 207 E HA 0.483 4.830 4.350 -0.005 0.000 0.267 207 E C 0.262 177.004 176.600 0.236 0.000 1.032 207 E CA -0.169 56.350 56.400 0.200 0.000 0.889 207 E CB 1.062 30.830 29.700 0.113 0.000 0.984 207 E HN 0.814 nan 8.360 nan 0.000 0.425 208 G N 1.898 110.898 108.800 0.334 0.000 2.667 208 G HA2 0.519 4.476 3.960 -0.005 0.000 0.298 208 G HA3 0.519 4.476 3.960 -0.005 0.000 0.298 208 G C -1.288 173.714 174.900 0.170 0.000 1.377 208 G CA -0.778 44.422 45.100 0.167 0.000 0.964 208 G HN 0.442 nan 8.290 nan 0.000 0.493 209 K N -0.050 120.375 120.400 0.041 0.000 2.466 209 K HA 0.825 5.142 4.320 -0.005 0.000 0.260 209 K C -0.055 176.508 176.600 -0.061 0.000 1.011 209 K CA -0.899 55.401 56.287 0.021 0.000 0.871 209 K CB 1.979 34.495 32.500 0.027 0.000 1.404 209 K HN 0.837 nan 8.250 nan 0.000 0.450 210 A N 0.135 122.918 122.820 -0.061 0.000 2.584 210 A HA 0.363 4.680 4.320 -0.005 0.000 0.239 210 A C 1.233 178.744 177.584 -0.120 0.000 1.043 210 A CA 1.198 53.163 52.037 -0.120 0.000 0.756 210 A CB -1.387 17.584 19.000 -0.047 0.000 0.963 210 A HN 1.454 nan 8.150 nan 0.000 0.511 211 G N 1.300 109.952 108.800 -0.247 0.000 2.157 211 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.239 211 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.239 211 G C 0.023 174.913 174.900 -0.017 0.000 0.982 211 G CA 0.474 45.538 45.100 -0.060 0.000 0.650 211 G HN 0.990 nan 8.290 nan 0.000 0.527 212 Q N -0.175 119.511 119.800 -0.190 0.000 2.309 212 Q HA 0.716 5.053 4.340 -0.005 0.000 0.264 212 Q C -0.105 175.837 176.000 -0.096 0.000 1.008 212 Q CA -0.153 55.606 55.803 -0.073 0.000 0.853 212 Q CB 2.200 30.893 28.738 -0.075 0.000 1.314 212 Q HN 0.702 nan 8.270 nan 0.000 0.448 213 A N 2.466 125.303 122.820 0.027 0.000 2.304 213 A HA 0.627 4.944 4.320 -0.005 0.000 0.323 213 A C -1.146 176.287 177.584 -0.250 0.000 1.195 213 A CA -0.502 51.468 52.037 -0.112 0.000 0.826 213 A CB 0.410 19.266 19.000 -0.240 0.000 1.184 213 A HN 0.522 nan 8.150 nan 0.000 0.496 214 L N 2.824 123.838 121.223 -0.350 0.000 2.319 214 L HA 0.536 4.873 4.340 -0.005 0.000 0.281 214 L C -0.863 175.818 176.870 -0.315 0.000 1.005 214 L CA 0.229 54.944 54.840 -0.209 0.000 0.828 214 L CB 0.901 42.830 42.059 -0.217 0.000 1.227 214 L HN 0.632 nan 8.230 nan 0.000 0.415 215 F N 2.958 122.916 119.950 0.013 0.000 2.399 215 F HA 0.556 5.081 4.527 -0.005 0.000 0.334 215 F C 0.032 175.933 175.800 0.169 0.000 1.097 215 F CA -0.400 57.586 58.000 -0.023 0.000 1.076 215 F CB 0.940 39.963 39.000 0.039 0.000 1.162 215 F HN 0.151 nan 8.300 nan 0.000 0.495 216 F N 0.238 120.393 119.950 0.342 0.000 2.397 216 F HA 0.378 4.902 4.527 -0.005 0.000 0.331 216 F C 0.592 176.533 175.800 0.234 0.000 1.090 216 F CA -2.031 56.121 58.000 0.254 0.000 1.065 216 F CB 0.585 39.725 39.000 0.234 0.000 1.184 216 F HN 0.401 nan 8.300 nan 0.000 0.499 217 S N 2.764 118.701 115.700 0.396 0.000 2.566 217 S HA 0.279 4.746 4.470 -0.005 0.000 0.280 217 S C 0.129 174.814 174.600 0.141 0.000 1.343 217 S CA -0.866 57.450 58.200 0.194 0.000 1.036 217 S CB 0.496 63.775 63.200 0.132 0.000 0.866 217 S HN 0.446 nan 8.310 nan 0.000 0.526 218 R N 1.655 122.113 120.500 -0.069 0.000 2.486 218 R HA 0.529 4.866 4.340 -0.005 0.000 0.286 218 R C 0.171 176.220 176.300 -0.419 0.000 0.999 218 R CA -0.412 55.654 56.100 -0.056 0.000 0.993 218 R CB 0.633 30.936 30.300 0.005 0.000 1.084 218 R HN 0.807 nan 8.270 nan 0.000 0.487 219 H N -0.063 119.084 119.070 0.130 0.000 3.043 219 H HA 0.384 4.938 4.556 -0.005 0.000 0.302 219 H C -0.310 175.089 175.328 0.118 0.000 1.506 219 H CA -0.925 55.188 56.048 0.108 0.000 1.282 219 H CB 1.362 31.182 29.762 0.096 0.000 1.914 219 H HN 0.354 nan 8.280 nan 0.000 0.625 220 N N 1.167 120.009 118.700 0.236 0.000 2.487 220 N HA 0.133 4.870 4.740 -0.005 0.000 0.292 220 N C 0.168 175.786 175.510 0.179 0.000 1.108 220 N CA -0.507 52.642 53.050 0.165 0.000 0.956 220 N CB 1.991 40.546 38.487 0.115 0.000 1.176 220 N HN 0.339 nan 8.380 nan 0.000 0.484 221 R N 0.264 120.855 120.500 0.151 0.000 2.585 221 R HA 0.077 4.414 4.340 -0.005 0.000 0.275 221 R C 0.941 177.272 176.300 0.052 0.000 1.018 221 R CA 1.389 57.540 56.100 0.086 0.000 1.072 221 R CB -0.108 30.160 30.300 -0.053 0.000 0.953 221 R HN 0.868 nan 8.270 nan 0.000 0.419 222 G N 2.593 111.421 108.800 0.047 0.000 2.195 222 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.246 222 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.246 222 G C -0.249 174.675 174.900 0.041 0.000 0.984 222 G CA 0.278 45.396 45.100 0.029 0.000 0.633 222 G HN 0.648 nan 8.290 nan 0.000 0.525 223 E N 0.880 121.119 120.200 0.065 0.000 2.301 223 E HA 0.453 4.800 4.350 -0.005 0.000 0.275 223 E C -0.237 176.370 176.600 0.011 0.000 1.030 223 E CA -0.362 56.062 56.400 0.040 0.000 0.852 223 E CB 0.966 30.702 29.700 0.059 0.000 1.060 223 E HN 0.466 nan 8.360 nan 0.000 0.401 224 E N 1.980 122.167 120.200 -0.021 0.000 2.130 224 E HA 0.130 4.477 4.350 -0.005 0.000 0.284 224 E C -0.443 176.106 176.600 -0.086 0.000 1.018 224 E CA -0.302 56.068 56.400 -0.050 0.000 0.817 224 E CB 1.091 30.765 29.700 -0.044 0.000 1.078 224 E HN 0.442 nan 8.360 nan 0.000 0.396 225 T N 0.603 115.087 114.554 -0.117 0.000 2.942 225 T HA 0.553 4.900 4.350 -0.005 0.000 0.289 225 T C -0.146 174.462 174.700 -0.154 0.000 1.044 225 T CA -0.911 61.079 62.100 -0.182 0.000 1.023 225 T CB 1.928 70.625 68.868 -0.285 0.000 1.123 225 T HN 0.309 nan 8.240 nan 0.000 0.512 226 E N 0.075 120.176 120.200 -0.166 0.000 2.340 226 E HA 0.570 4.917 4.350 -0.005 0.000 0.273 226 E C -1.738 174.760 176.600 -0.169 0.000 0.891 226 E CA -0.930 55.384 56.400 -0.143 0.000 0.757 226 E CB 2.673 32.309 29.700 -0.107 0.000 1.231 226 E HN 0.569 nan 8.360 nan 0.000 0.439 227 L N 2.728 123.838 121.223 -0.189 0.000 2.325 227 L HA 0.442 4.779 4.340 -0.005 0.000 0.281 227 L C -1.285 175.513 176.870 -0.121 0.000 1.004 227 L CA -0.507 54.203 54.840 -0.216 0.000 0.823 227 L CB 1.041 42.839 42.059 -0.435 0.000 1.236 227 L HN 0.369 nan 8.230 nan 0.000 0.415 228 N N 3.856 122.508 118.700 -0.079 0.000 2.499 228 N HA 0.474 5.211 4.740 -0.005 0.000 0.281 228 N C -1.152 174.322 175.510 -0.061 0.000 1.098 228 N CA -0.243 52.768 53.050 -0.065 0.000 0.979 228 N CB 2.072 40.522 38.487 -0.061 0.000 1.121 228 N HN 0.344 nan 8.380 nan 0.000 0.466 229 V N 1.632 121.483 119.914 -0.105 0.000 2.525 229 V HA 0.410 4.527 4.120 -0.005 0.000 0.299 229 V C -0.344 175.590 176.094 -0.265 0.000 1.034 229 V CA -0.593 61.570 62.300 -0.227 0.000 0.863 229 V CB 1.932 33.711 31.823 -0.073 0.000 0.999 229 V HN 0.611 nan 8.190 nan 0.000 0.423 230 T N 4.205 118.521 114.554 -0.396 0.000 2.809 230 T HA 0.655 5.002 4.350 -0.005 0.000 0.284 230 T C 0.138 174.664 174.700 -0.290 0.000 0.992 230 T CA -0.262 61.679 62.100 -0.264 0.000 0.957 230 T CB 1.582 70.334 68.868 -0.194 0.000 0.942 230 T HN 0.903 nan 8.240 nan 0.000 0.439 231 A N 3.264 125.975 122.820 -0.181 0.000 2.440 231 A HA 0.503 4.820 4.320 -0.005 0.000 0.251 231 A C 1.212 178.738 177.584 -0.096 0.000 1.089 231 A CA -0.334 51.626 52.037 -0.128 0.000 0.779 231 A CB 0.447 19.405 19.000 -0.070 0.000 1.022 231 A HN 0.713 nan 8.150 nan 0.000 0.492 232 R N 1.116 121.573 120.500 -0.072 0.000 2.102 232 R HA 0.145 4.482 4.340 -0.005 0.000 0.208 232 R C 0.269 176.556 176.300 -0.021 0.000 1.131 232 R CA 0.902 56.976 56.100 -0.042 0.000 1.054 232 R CB -0.407 29.873 30.300 -0.033 0.000 0.954 232 R HN 0.889 nan 8.270 nan 0.000 0.465 233 E N 0.982 121.176 120.200 -0.010 0.000 2.254 233 E HA 0.172 4.519 4.350 -0.005 0.000 0.261 233 E C -0.501 176.098 176.600 -0.001 0.000 1.051 233 E CA -0.918 55.481 56.400 -0.001 0.000 0.902 233 E CB 0.869 30.575 29.700 0.009 0.000 1.168 233 E HN -0.325 nan 8.360 nan 0.000 0.423 234 K N 1.640 122.042 120.400 0.003 0.000 2.437 234 K HA 0.008 4.325 4.320 -0.005 0.000 0.277 234 K C -1.279 175.329 176.600 0.013 0.000 1.073 234 K CA 0.213 56.504 56.287 0.006 0.000 1.105 234 K CB -0.240 32.267 32.500 0.011 0.000 0.881 234 K HN 0.274 nan 8.250 nan 0.000 0.475 235 L N 4.543 125.773 121.223 0.013 0.000 2.322 235 L HA 0.539 4.876 4.340 -0.005 0.000 0.281 235 L C -0.889 175.998 176.870 0.027 0.000 1.014 235 L CA -0.239 54.617 54.840 0.026 0.000 0.815 235 L CB 1.384 43.461 42.059 0.030 0.000 1.247 235 L HN 0.723 nan 8.230 nan 0.000 0.421 236 R N 4.993 125.508 120.500 0.024 0.000 2.513 236 R HA 0.819 5.156 4.340 -0.005 0.000 0.301 236 R C -1.872 174.420 176.300 -0.014 0.000 0.968 236 R CA -0.647 55.463 56.100 0.016 0.000 0.872 236 R CB 1.274 31.590 30.300 0.027 0.000 1.177 236 R HN 0.696 nan 8.270 nan 0.000 0.444 237 L N 1.264 122.470 121.223 -0.027 0.000 2.568 237 L HA 0.625 4.962 4.340 -0.005 0.000 0.257 237 L C -1.917 174.878 176.870 -0.125 0.000 1.024 237 L CA -0.951 53.848 54.840 -0.068 0.000 0.854 237 L CB 1.569 43.621 42.059 -0.013 0.000 1.460 237 L HN 0.451 nan 8.230 nan 0.000 0.409 238 L N 2.124 123.241 121.223 -0.177 0.000 2.322 238 L HA 0.661 4.998 4.340 -0.005 0.000 0.281 238 L C -0.798 175.867 176.870 -0.342 0.000 1.014 238 L CA -0.545 54.087 54.840 -0.346 0.000 0.815 238 L CB 1.893 43.637 42.059 -0.525 0.000 1.247 238 L HN 0.665 nan 8.230 nan 0.000 0.421 239 L N 3.429 124.424 121.223 -0.379 0.000 2.322 239 L HA 0.551 4.888 4.340 -0.005 0.000 0.281 239 L C -1.504 175.074 176.870 -0.486 0.000 1.014 239 L CA -0.257 54.414 54.840 -0.281 0.000 0.815 239 L CB 1.147 43.198 42.059 -0.014 0.000 1.247 239 L HN 0.417 nan 8.230 nan 0.000 0.421 240 Y N 4.087 124.043 120.300 -0.573 0.000 2.361 240 Y HA 0.784 5.331 4.550 -0.004 0.000 0.337 240 Y C 0.014 175.721 175.900 -0.322 0.000 0.965 240 Y CA -0.654 57.098 58.100 -0.581 0.000 1.091 240 Y CB 2.162 39.880 38.460 -1.237 0.000 1.182 240 Y HN 0.650 nan 8.280 nan 0.000 0.450 241 A N 1.853 124.858 122.820 0.308 0.000 2.520 241 A HA 0.913 5.230 4.320 -0.005 0.000 0.298 241 A C -0.720 177.078 177.584 0.357 0.000 1.051 241 A CA -0.237 52.079 52.037 0.465 0.000 0.690 241 A CB 1.458 20.761 19.000 0.505 0.000 1.281 241 A HN 0.942 nan 8.150 nan 0.000 0.402 242 G N -0.180 108.612 108.800 -0.014 0.000 2.695 242 G HA2 0.561 4.518 3.960 -0.005 0.000 0.290 242 G HA3 0.561 4.518 3.960 -0.005 0.000 0.290 242 G C -1.232 173.125 174.900 -0.905 0.000 1.410 242 G CA -0.499 44.239 45.100 -0.604 0.000 0.844 242 G HN 0.849 nan 8.290 nan 0.000 0.478 243 E N 0.898 120.549 120.200 -0.914 0.000 2.180 243 E HA 0.351 4.698 4.350 -0.005 0.000 0.283 243 E C -2.150 174.323 176.600 -0.212 0.000 1.061 243 E CA -1.538 54.562 56.400 -0.500 0.000 0.861 243 E CB 0.821 30.397 29.700 -0.206 0.000 1.056 243 E HN 0.024 nan 8.360 nan 0.000 0.407 244 P HA -0.105 nan 4.420 nan 0.000 0.266 244 P C 0.343 177.671 177.300 0.047 0.000 1.195 244 P CA -0.065 63.036 63.100 0.002 0.000 0.768 244 P CB 0.934 32.683 31.700 0.082 0.000 0.838 245 V N 1.838 121.784 119.914 0.055 0.000 2.488 245 V HA -0.117 4.000 4.120 -0.005 0.000 0.246 245 V C 0.620 176.771 176.094 0.095 0.000 1.046 245 V CA 0.999 63.335 62.300 0.060 0.000 1.053 245 V CB -1.176 30.665 31.823 0.030 0.000 0.679 245 V HN 0.717 nan 8.190 nan 0.000 0.458 246 N N 1.127 119.925 118.700 0.164 0.000 2.740 246 N HA -0.176 4.561 4.740 -0.005 0.000 0.248 246 N C -0.141 175.445 175.510 0.127 0.000 1.062 246 N CA 0.881 54.048 53.050 0.194 0.000 0.704 246 N CB -0.938 37.633 38.487 0.141 0.000 0.968 246 N HN 0.698 nan 8.380 nan 0.000 0.547 247 E N 0.014 120.235 120.200 0.035 0.000 2.266 247 E HA 0.401 4.748 4.350 -0.005 0.000 0.268 247 E C -2.411 173.974 176.600 -0.359 0.000 0.879 247 E CA -1.907 54.436 56.400 -0.096 0.000 0.762 247 E CB 1.502 31.141 29.700 -0.102 0.000 1.199 247 E HN -0.066 nan 8.360 nan 0.000 0.422 248 P HA -0.051 nan 4.420 nan 0.000 0.262 248 P C -0.505 176.434 177.300 -0.601 0.000 1.182 248 P CA 0.177 63.052 63.100 -0.374 0.000 0.761 248 P CB 0.408 32.029 31.700 -0.132 0.000 0.795 249 V N 0.000 119.315 119.914 -0.998 0.000 2.409 249 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 249 V CA 0.000 61.816 62.300 -0.806 0.000 1.235 249 V CB 0.000 31.060 31.823 -1.271 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556