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 3fo0_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLLESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KMNSLQTDDT AVYYcAKHWG DATA SEQUENCE GYYIPYGMDH WGQGTTVTVS SASTKGPSVF PLAPXXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.267 176.300 -0.055 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.027 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 V N 3.338 123.166 119.914 -0.145 0.000 2.529 2 V HA 0.282 4.345 4.120 -0.095 0.000 0.292 2 V C 0.411 176.408 176.094 -0.162 0.000 1.028 2 V CA 0.578 62.752 62.300 -0.209 0.000 1.074 2 V CB 1.083 32.516 31.823 -0.650 0.000 0.958 2 V HN 0.517 nan 8.190 nan 0.000 0.481 3 Q N 4.219 124.016 119.800 -0.005 0.000 2.331 3 Q HA 0.690 4.973 4.340 -0.095 0.000 0.272 3 Q C -1.754 174.283 176.000 0.062 0.000 1.062 3 Q CA -0.741 55.072 55.803 0.018 0.000 0.806 3 Q CB 2.610 31.346 28.738 -0.002 0.000 1.312 3 Q HN 0.583 nan 8.270 nan 0.000 0.431 4 L N 2.567 123.830 121.223 0.066 0.000 2.410 4 L HA 0.636 4.919 4.340 -0.095 0.000 0.270 4 L C -1.476 175.411 176.870 0.028 0.000 0.983 4 L CA -0.559 54.302 54.840 0.036 0.000 0.822 4 L CB 1.935 44.018 42.059 0.039 0.000 1.285 4 L HN 0.431 nan 8.230 nan 0.000 0.409 5 L N 2.386 123.608 121.223 -0.001 0.000 2.482 5 L HA 0.565 4.847 4.340 -0.095 0.000 0.269 5 L C -0.780 176.104 176.870 0.023 0.000 0.967 5 L CA -0.246 54.605 54.840 0.018 0.000 0.851 5 L CB 1.718 43.783 42.059 0.010 0.000 1.242 5 L HN 0.503 nan 8.230 nan 0.000 0.404 6 E N 2.080 122.312 120.200 0.053 0.000 2.354 6 E HA 0.560 4.853 4.350 -0.095 0.000 0.269 6 E C -0.655 175.989 176.600 0.074 0.000 1.036 6 E CA 0.061 56.523 56.400 0.104 0.000 0.876 6 E CB 1.009 30.801 29.700 0.153 0.000 1.009 6 E HN 0.481 nan 8.360 nan 0.000 0.416 7 S N 1.343 117.095 115.700 0.087 0.000 2.745 7 S HA 0.622 5.034 4.470 -0.095 0.000 0.283 7 S C -0.328 174.289 174.600 0.027 0.000 1.170 7 S CA -0.738 57.489 58.200 0.045 0.000 1.119 7 S CB 1.184 64.413 63.200 0.048 0.000 1.035 7 S HN 0.589 nan 8.310 nan 0.000 0.483 8 G N 2.216 111.011 108.800 -0.009 0.000 2.685 8 G HA2 0.680 4.583 3.960 -0.095 0.000 0.298 8 G HA3 0.680 4.583 3.960 -0.095 0.000 0.298 8 G C -1.956 172.906 174.900 -0.064 0.000 1.277 8 G CA -1.364 43.705 45.100 -0.051 0.000 0.986 8 G HN 0.434 nan 8.290 nan 0.000 0.487 9 P HA 0.145 nan 4.420 nan 0.000 0.251 9 P C 1.374 178.621 177.300 -0.088 0.000 1.223 9 P CA 1.122 64.175 63.100 -0.079 0.000 0.796 9 P CB 0.694 32.346 31.700 -0.081 0.000 1.068 10 G N 0.450 109.192 108.800 -0.096 0.000 3.444 10 G HA2 -0.290 3.613 3.960 -0.095 0.000 0.222 10 G HA3 -0.290 3.613 3.960 -0.095 0.000 0.222 10 G C -0.305 174.527 174.900 -0.114 0.000 1.358 10 G CA 0.315 45.349 45.100 -0.110 0.000 0.880 10 G HN 0.545 nan 8.290 nan 0.000 0.555 11 L N 0.922 122.087 121.223 -0.097 0.000 2.385 11 L HA 0.841 5.124 4.340 -0.095 0.000 0.273 11 L C -0.523 176.323 176.870 -0.040 0.000 0.990 11 L CA -1.079 53.717 54.840 -0.073 0.000 0.821 11 L CB 2.309 44.330 42.059 -0.064 0.000 1.279 11 L HN 0.430 nan 8.230 nan 0.000 0.412 12 V N 4.311 124.212 119.914 -0.021 0.000 2.638 12 V HA 0.810 4.873 4.120 -0.095 0.000 0.306 12 V C 0.178 176.281 176.094 0.016 0.000 1.052 12 V CA -0.580 61.710 62.300 -0.017 0.000 0.885 12 V CB 1.665 33.459 31.823 -0.049 0.000 0.999 12 V HN 1.001 nan 8.190 nan 0.000 0.424 13 A N 6.421 129.251 122.820 0.017 0.000 2.407 13 A HA 0.710 4.972 4.320 -0.095 0.000 0.248 13 A C -2.470 175.124 177.584 0.017 0.000 1.082 13 A CA -1.234 50.820 52.037 0.029 0.000 0.785 13 A CB -0.096 18.918 19.000 0.023 0.000 1.020 13 A HN 0.640 nan 8.150 nan 0.000 0.489 14 P HA 0.066 nan 4.420 nan 0.000 0.266 14 P C 0.709 178.012 177.300 0.004 0.000 1.195 14 P CA 1.570 64.680 63.100 0.017 0.000 0.768 14 P CB 0.800 32.513 31.700 0.022 0.000 0.838 15 S N -0.549 115.150 115.700 -0.002 0.000 2.691 15 S HA -0.255 4.157 4.470 -0.095 0.000 0.262 15 S C 0.319 174.907 174.600 -0.020 0.000 1.284 15 S CA 1.152 59.346 58.200 -0.010 0.000 1.372 15 S CB -2.178 61.018 63.200 -0.007 0.000 1.693 15 S HN 0.598 nan 8.310 nan 0.000 0.647 16 Q N 0.805 120.592 119.800 -0.022 0.000 2.199 16 Q HA 0.756 5.038 4.340 -0.095 0.000 0.205 16 Q C -0.316 175.654 176.000 -0.050 0.000 1.001 16 Q CA -0.449 55.334 55.803 -0.033 0.000 1.019 16 Q CB 1.147 29.868 28.738 -0.027 0.000 1.132 16 Q HN 0.409 nan 8.270 nan 0.000 0.530 17 S N 0.475 116.138 115.700 -0.062 0.000 2.565 17 S HA 0.487 4.900 4.470 -0.095 0.000 0.290 17 S C -1.171 173.364 174.600 -0.107 0.000 1.150 17 S CA -0.641 57.508 58.200 -0.085 0.000 1.058 17 S CB 0.940 64.089 63.200 -0.084 0.000 1.032 17 S HN 0.340 nan 8.310 nan 0.000 0.510 18 L N 2.552 123.689 121.223 -0.144 0.000 2.307 18 L HA 0.642 4.925 4.340 -0.095 0.000 0.284 18 L C -0.811 175.937 176.870 -0.204 0.000 1.023 18 L CA 0.154 54.879 54.840 -0.191 0.000 0.810 18 L CB 1.489 43.387 42.059 -0.267 0.000 1.231 18 L HN 0.587 nan 8.230 nan 0.000 0.423 19 S N 6.292 121.883 115.700 -0.181 0.000 2.707 19 S HA 0.673 5.086 4.470 -0.095 0.000 0.303 19 S C -0.582 173.937 174.600 -0.134 0.000 1.132 19 S CA -0.403 57.704 58.200 -0.155 0.000 1.046 19 S CB 0.760 63.893 63.200 -0.112 0.000 1.004 19 S HN 0.488 nan 8.310 nan 0.000 0.483 20 I N 2.153 122.626 120.570 -0.161 0.000 2.474 20 I HA 0.448 4.561 4.170 -0.095 0.000 0.294 20 I C -0.136 176.044 176.117 0.105 0.000 1.005 20 I CA -0.546 60.706 61.300 -0.080 0.000 1.113 20 I CB 2.183 40.060 38.000 -0.205 0.000 1.289 20 I HN 0.361 nan 8.210 nan 0.000 0.436 21 T N 4.180 118.852 114.554 0.197 0.000 2.779 21 T HA 0.207 4.499 4.350 -0.095 0.000 0.280 21 T C -0.746 174.079 174.700 0.208 0.000 0.987 21 T CA -0.307 61.945 62.100 0.252 0.000 0.966 21 T CB 1.154 70.169 68.868 0.245 0.000 0.933 21 T HN 0.628 nan 8.240 nan 0.000 0.442 22 c N 4.836 123.536 118.600 0.168 0.000 2.265 22 c HA 0.562 5.075 4.570 -0.095 0.000 0.332 22 c C 0.600 174.625 174.090 -0.107 0.000 1.248 22 c CA -0.312 56.016 56.329 -0.002 0.000 1.727 22 c CB -1.300 41.088 42.510 -0.204 0.000 2.348 22 c HN 0.914 nan 8.230 nan 0.000 0.519 23 T N 5.636 120.143 114.554 -0.079 0.000 2.767 23 T HA 0.452 4.745 4.350 -0.095 0.000 0.288 23 T C -0.118 174.499 174.700 -0.140 0.000 0.963 23 T CA -0.252 61.781 62.100 -0.112 0.000 1.019 23 T CB 1.188 70.017 68.868 -0.065 0.000 0.923 23 T HN 0.558 nan 8.240 nan 0.000 0.468 24 V N 2.571 122.348 119.914 -0.228 0.000 2.769 24 V HA 0.835 4.898 4.120 -0.095 0.000 0.312 24 V C -0.079 175.788 176.094 -0.378 0.000 1.058 24 V CA -0.381 61.710 62.300 -0.348 0.000 0.952 24 V CB 2.215 33.694 31.823 -0.573 0.000 1.019 24 V HN 0.929 nan 8.190 nan 0.000 0.445 25 S N 1.606 117.091 115.700 -0.357 0.000 2.537 25 S HA 0.609 5.022 4.470 -0.095 0.000 0.271 25 S C 0.310 174.848 174.600 -0.103 0.000 1.148 25 S CA 0.505 58.569 58.200 -0.225 0.000 0.868 25 S CB 1.476 64.609 63.200 -0.113 0.000 1.115 25 S HN 2.067 nan 8.310 nan 0.000 0.461 26 G N 1.831 110.590 108.800 -0.068 0.000 2.159 26 G HA2 -0.173 3.730 3.960 -0.095 0.000 0.256 26 G HA3 -0.173 3.730 3.960 -0.095 0.000 0.256 26 G C -0.149 174.843 174.900 0.154 0.000 0.977 26 G CA 0.980 46.099 45.100 0.032 0.000 0.652 26 G HN 1.780 nan 8.290 nan 0.000 0.531 27 F N -1.741 118.137 119.950 -0.120 0.000 2.741 27 F HA 0.829 5.298 4.527 -0.096 0.000 0.313 27 F C -0.541 175.240 175.800 -0.031 0.000 1.153 27 F CA -1.250 56.684 58.000 -0.110 0.000 0.931 27 F CB 1.094 39.905 39.000 -0.315 0.000 1.335 27 F HN 0.300 nan 8.300 nan 0.000 0.460 28 S N 1.298 117.120 115.700 0.203 0.000 2.437 28 S HA 0.513 4.925 4.470 -0.095 0.000 0.305 28 S C 0.507 175.231 174.600 0.207 0.000 1.109 28 S CA -0.749 57.505 58.200 0.091 0.000 1.099 28 S CB 0.777 64.051 63.200 0.123 0.000 1.004 28 S HN 0.784 nan 8.310 nan 0.000 0.475 29 L N 3.932 125.161 121.223 0.011 0.000 2.456 29 L HA -0.034 4.248 4.340 -0.095 0.000 0.224 29 L C 2.705 179.632 176.870 0.095 0.000 1.148 29 L CA 1.237 56.119 54.840 0.071 0.000 0.825 29 L CB -0.785 41.240 42.059 -0.057 0.000 0.937 29 L HN 0.832 nan 8.230 nan 0.000 0.450 30 T N -3.641 110.957 114.554 0.072 0.000 2.833 30 T HA -0.172 4.121 4.350 -0.095 0.000 0.269 30 T C 1.390 176.118 174.700 0.046 0.000 1.054 30 T CA 1.805 63.936 62.100 0.052 0.000 1.135 30 T CB -0.389 68.499 68.868 0.033 0.000 0.869 30 T HN 0.432 nan 8.240 nan 0.000 0.466 31 N N -0.653 118.096 118.700 0.081 0.000 2.356 31 N HA 0.208 4.891 4.740 -0.095 0.000 0.178 31 N C -0.825 174.533 175.510 -0.253 0.000 1.075 31 N CA -0.016 52.980 53.050 -0.091 0.000 0.889 31 N CB 0.330 38.748 38.487 -0.115 0.000 0.999 31 N HN 0.392 nan 8.380 nan 0.000 0.464 32 Y N 0.190 120.567 120.300 0.129 0.000 2.391 32 Y HA 0.495 4.987 4.550 -0.095 0.000 0.341 32 Y C 0.697 176.632 175.900 0.059 0.000 0.965 32 Y CA -1.428 56.747 58.100 0.125 0.000 1.067 32 Y CB 1.530 40.085 38.460 0.159 0.000 1.199 32 Y HN -0.152 nan 8.280 nan 0.000 0.450 33 G N 1.511 110.407 108.800 0.160 0.000 2.544 33 G HA2 0.435 4.338 3.960 -0.095 0.000 0.242 33 G HA3 0.435 4.338 3.960 -0.095 0.000 0.242 33 G C -1.019 173.493 174.900 -0.647 0.000 1.247 33 G CA -0.224 44.734 45.100 -0.236 0.000 0.840 33 G HN 0.445 nan 8.290 nan 0.000 0.578 34 V N 2.104 121.612 119.914 -0.676 0.000 2.709 34 V HA 0.324 4.387 4.120 -0.095 0.000 0.308 34 V C -0.752 174.974 176.094 -0.614 0.000 1.062 34 V CA -0.914 61.023 62.300 -0.605 0.000 0.901 34 V CB 2.098 33.688 31.823 -0.388 0.000 1.003 34 V HN 0.737 nan 8.190 nan 0.000 0.425 35 D N 1.929 122.021 120.400 -0.514 0.000 2.277 35 D HA 0.400 4.983 4.640 -0.095 0.000 0.250 35 D C -1.116 174.919 176.300 -0.442 0.000 1.032 35 D CA -0.085 53.747 54.000 -0.281 0.000 0.947 35 D CB 2.126 42.908 40.800 -0.030 0.000 1.159 35 D HN 0.462 nan 8.370 nan 0.000 0.460 36 W N 0.687 121.841 121.300 -0.243 0.000 2.587 36 W HA 0.481 5.084 4.660 -0.094 0.000 0.324 36 W C -0.665 175.739 176.519 -0.192 0.000 1.040 36 W CA -0.533 56.712 57.345 -0.166 0.000 1.222 36 W CB 1.590 30.968 29.460 -0.137 0.000 1.381 36 W HN -0.062 nan 8.180 nan 0.000 0.483 37 V N 3.920 123.986 119.914 0.253 0.000 2.925 37 V HA 0.645 4.707 4.120 -0.095 0.000 0.311 37 V C -0.411 175.849 176.094 0.276 0.000 1.104 37 V CA -1.268 61.174 62.300 0.235 0.000 0.954 37 V CB 2.225 34.250 31.823 0.336 0.000 1.022 37 V HN 0.599 nan 8.190 nan 0.000 0.427 38 R N 2.561 123.128 120.500 0.111 0.000 2.836 38 R HA 0.836 5.119 4.340 -0.095 0.000 0.269 38 R C -1.331 174.974 176.300 0.007 0.000 1.010 38 R CA -0.931 55.100 56.100 -0.115 0.000 0.930 38 R CB 2.312 32.192 30.300 -0.700 0.000 1.218 38 R HN 0.627 nan 8.270 nan 0.000 0.473 39 Q N 1.891 121.675 119.800 -0.026 0.000 2.483 39 Q HA 0.388 4.671 4.340 -0.095 0.000 0.245 39 Q C -2.620 173.389 176.000 0.015 0.000 0.902 39 Q CA -2.034 53.802 55.803 0.056 0.000 0.767 39 Q CB 2.383 31.227 28.738 0.177 0.000 1.341 39 Q HN 0.462 nan 8.270 nan 0.000 0.453 40 P HA 0.151 nan 4.420 nan 0.000 0.271 40 P C -2.518 174.815 177.300 0.054 0.000 1.216 40 P CA -1.040 62.080 63.100 0.034 0.000 0.776 40 P CB 0.019 31.743 31.700 0.040 0.000 0.881 41 P HA -0.103 nan 4.420 nan 0.000 0.259 41 P C 1.169 178.510 177.300 0.069 0.000 1.155 41 P CA 1.943 65.087 63.100 0.073 0.000 0.759 41 P CB -0.283 31.472 31.700 0.091 0.000 0.753 42 G N 1.259 110.098 108.800 0.065 0.000 2.189 42 G HA2 -0.285 3.618 3.960 -0.095 0.000 0.267 42 G HA3 -0.285 3.618 3.960 -0.095 0.000 0.267 42 G C 0.338 175.268 174.900 0.050 0.000 0.975 42 G CA 0.588 45.722 45.100 0.057 0.000 0.644 42 G HN 0.526 nan 8.290 nan 0.000 0.537 43 K N 0.216 120.647 120.400 0.051 0.000 2.280 43 K HA 0.719 4.981 4.320 -0.095 0.000 0.234 43 K C 1.097 177.725 176.600 0.047 0.000 1.028 43 K CA 0.155 56.470 56.287 0.047 0.000 0.882 43 K CB 0.735 33.264 32.500 0.048 0.000 1.194 43 K HN 0.390 nan 8.250 nan 0.000 0.458 44 G N 0.212 109.040 108.800 0.046 0.000 2.651 44 G HA2 0.263 4.166 3.960 -0.095 0.000 0.260 44 G HA3 0.263 4.166 3.960 -0.095 0.000 0.260 44 G C -0.519 174.417 174.900 0.061 0.000 1.216 44 G CA -0.606 44.522 45.100 0.046 0.000 0.913 44 G HN 0.405 nan 8.290 nan 0.000 0.535 45 L N 0.266 121.528 121.223 0.064 0.000 2.410 45 L HA 0.230 4.513 4.340 -0.095 0.000 0.273 45 L C 0.308 177.259 176.870 0.135 0.000 1.152 45 L CA 0.239 55.139 54.840 0.100 0.000 0.855 45 L CB 0.655 42.771 42.059 0.094 0.000 1.129 45 L HN 0.512 nan 8.230 nan 0.000 0.463 46 E N 2.385 122.673 120.200 0.146 0.000 2.165 46 E HA 0.136 4.429 4.350 -0.095 0.000 0.266 46 E C -1.251 175.489 176.600 0.233 0.000 0.889 46 E CA -0.685 55.817 56.400 0.170 0.000 0.756 46 E CB 1.535 31.299 29.700 0.107 0.000 1.131 46 E HN 0.380 nan 8.360 nan 0.000 0.411 47 W N 4.363 125.734 121.300 0.120 0.000 2.251 47 W HA 0.108 4.711 4.660 -0.094 0.000 0.327 47 W C -0.003 176.602 176.519 0.144 0.000 1.361 47 W CA 0.126 57.551 57.345 0.134 0.000 1.234 47 W CB 0.612 30.144 29.460 0.120 0.000 1.212 47 W HN 0.364 nan 8.180 nan 0.000 0.557 48 V N 5.173 124.752 119.914 -0.558 0.000 2.806 48 V HA 0.529 4.592 4.120 -0.095 0.000 0.239 48 V C 1.015 176.641 176.094 -0.781 0.000 1.113 48 V CA 0.965 63.015 62.300 -0.417 0.000 1.137 48 V CB -0.228 31.520 31.823 -0.124 0.000 0.865 48 V HN 0.792 nan 8.190 nan 0.000 0.482 49 G N -1.078 106.929 108.800 -1.322 0.000 2.349 49 G HA2 0.498 4.400 3.960 -0.095 0.000 0.294 49 G HA3 0.498 4.400 3.960 -0.095 0.000 0.294 49 G C -2.237 172.352 174.900 -0.519 0.000 1.380 49 G CA 0.320 44.864 45.100 -0.927 0.000 0.811 49 G HN 0.344 nan 8.290 nan 0.000 0.519 50 V N -0.360 119.468 119.914 -0.143 0.000 3.048 50 V HA 0.826 4.889 4.120 -0.095 0.000 0.303 50 V C -1.560 174.378 176.094 -0.260 0.000 1.214 50 V CA -0.870 61.342 62.300 -0.147 0.000 0.984 50 V CB 1.939 33.681 31.823 -0.135 0.000 1.054 50 V HN 1.091 nan 8.190 nan 0.000 0.430 51 I N 5.409 125.793 120.570 -0.310 0.000 2.439 51 I HA 0.507 4.620 4.170 -0.095 0.000 0.283 51 I C -0.650 175.308 176.117 -0.264 0.000 1.023 51 I CA -0.413 60.761 61.300 -0.211 0.000 1.100 51 I CB 0.974 38.959 38.000 -0.024 0.000 1.238 51 I HN 0.816 nan 8.210 nan 0.000 0.445 52 W N 5.063 126.389 121.300 0.043 0.000 2.079 52 W HA 0.094 4.697 4.660 -0.094 0.000 0.354 52 W C 1.916 178.449 176.519 0.024 0.000 1.302 52 W CA 0.210 57.586 57.345 0.052 0.000 1.281 52 W CB 0.405 29.898 29.460 0.054 0.000 1.165 52 W HN 0.647 nan 8.180 nan 0.000 0.603 53 S N 0.387 116.266 115.700 0.298 0.000 2.365 53 S HA -0.219 4.193 4.470 -0.095 0.000 0.225 53 S C 1.928 176.597 174.600 0.116 0.000 1.039 53 S CA 1.355 59.644 58.200 0.149 0.000 1.033 53 S CB -1.385 61.865 63.200 0.083 0.000 0.887 53 S HN 0.780 nan 8.310 nan 0.000 0.447 54 G N 0.701 109.575 108.800 0.123 0.000 2.535 54 G HA2 0.305 4.208 3.960 -0.095 0.000 0.218 54 G HA3 0.305 4.208 3.960 -0.095 0.000 0.218 54 G C 1.134 176.092 174.900 0.097 0.000 1.122 54 G CA 0.409 45.559 45.100 0.083 0.000 0.769 54 G HN 1.533 nan 8.290 nan 0.000 0.549 55 G N -0.949 107.934 108.800 0.139 0.000 2.195 55 G HA2 -0.169 3.733 3.960 -0.095 0.000 0.224 55 G HA3 -0.169 3.733 3.960 -0.095 0.000 0.224 55 G C 0.684 175.669 174.900 0.142 0.000 0.990 55 G CA 0.748 45.920 45.100 0.121 0.000 0.639 55 G HN 1.502 nan 8.290 nan 0.000 0.514 56 S N 0.322 116.138 115.700 0.193 0.000 2.603 56 S HA 0.719 5.132 4.470 -0.095 0.000 0.268 56 S C 0.314 175.084 174.600 0.282 0.000 1.317 56 S CA 0.991 59.317 58.200 0.211 0.000 1.012 56 S CB 1.717 65.028 63.200 0.185 0.000 0.926 56 S HN 1.679 nan 8.310 nan 0.000 0.539 57 T N -0.444 114.196 114.554 0.142 0.000 2.901 57 T HA 0.700 4.993 4.350 -0.095 0.000 0.293 57 T C -1.200 173.417 174.700 -0.139 0.000 1.084 57 T CA -1.030 61.025 62.100 -0.074 0.000 1.008 57 T CB 1.051 69.727 68.868 -0.320 0.000 1.170 57 T HN 0.735 nan 8.240 nan 0.000 0.509 58 N N -0.182 118.376 118.700 -0.238 0.000 2.264 58 N HA 0.627 5.310 4.740 -0.095 0.000 0.288 58 N C -1.888 173.532 175.510 -0.151 0.000 1.094 58 N CA -0.709 52.287 53.050 -0.090 0.000 0.817 58 N CB 1.703 40.401 38.487 0.352 0.000 1.604 58 N HN 0.595 nan 8.380 nan 0.000 0.473 59 Y N -0.376 120.084 120.300 0.268 0.000 2.598 59 Y HA 0.421 4.915 4.550 -0.094 0.000 0.340 59 Y C 0.456 176.512 175.900 0.260 0.000 1.038 59 Y CA -1.148 57.028 58.100 0.127 0.000 1.100 59 Y CB 0.885 39.383 38.460 0.063 0.000 1.281 59 Y HN 0.447 nan 8.280 nan 0.000 0.488 60 N N 0.639 119.526 118.700 0.312 0.000 2.454 60 N HA -0.060 4.623 4.740 -0.095 0.000 0.260 60 N C 0.685 176.348 175.510 0.256 0.000 1.218 60 N CA 0.641 53.886 53.050 0.325 0.000 0.904 60 N CB 1.120 39.702 38.487 0.158 0.000 1.065 60 N HN 0.767 nan 8.380 nan 0.000 0.462 61 S N 3.526 119.372 115.700 0.242 0.000 2.378 61 S HA -0.245 4.167 4.470 -0.095 0.000 0.229 61 S C 1.805 176.478 174.600 0.121 0.000 1.052 61 S CA 1.983 60.283 58.200 0.166 0.000 1.084 61 S CB -0.397 62.888 63.200 0.141 0.000 0.950 61 S HN 0.813 nan 8.310 nan 0.000 0.440 62 A N 0.357 123.244 122.820 0.112 0.000 1.969 62 A HA 0.093 4.356 4.320 -0.095 0.000 0.218 62 A C 1.910 179.527 177.584 0.055 0.000 1.169 62 A CA 1.096 53.180 52.037 0.078 0.000 0.635 62 A CB -0.372 18.674 19.000 0.078 0.000 0.810 62 A HN 0.500 nan 8.150 nan 0.000 0.445 63 L N -0.754 120.500 121.223 0.053 0.000 2.664 63 L HA 0.114 4.396 4.340 -0.095 0.000 0.233 63 L C 2.404 179.250 176.870 -0.041 0.000 1.113 63 L CA 0.520 55.363 54.840 0.006 0.000 0.896 63 L CB -0.305 41.753 42.059 -0.002 0.000 1.163 63 L HN 0.586 nan 8.230 nan 0.000 0.497 64 M N -0.632 118.968 119.600 0.000 0.000 2.279 64 M HA -0.121 4.301 4.480 -0.095 0.000 0.264 64 M C 2.240 178.477 176.300 -0.105 0.000 1.062 64 M CA 2.148 57.420 55.300 -0.045 0.000 1.099 64 M CB -0.736 31.950 32.600 0.144 0.000 1.394 64 M HN 0.205 nan 8.290 nan 0.000 0.426 65 S N 0.570 116.243 115.700 -0.046 0.000 2.474 65 S HA -0.011 4.401 4.470 -0.095 0.000 0.235 65 S C 1.810 176.359 174.600 -0.084 0.000 0.997 65 S CA 0.546 58.718 58.200 -0.046 0.000 0.949 65 S CB -0.350 62.842 63.200 -0.013 0.000 0.766 65 S HN 0.720 nan 8.310 nan 0.000 0.517 66 R N -0.372 120.060 120.500 -0.113 0.000 2.476 66 R HA 0.472 4.755 4.340 -0.095 0.000 0.276 66 R C -0.248 175.938 176.300 -0.189 0.000 0.941 66 R CA -0.161 55.866 56.100 -0.121 0.000 1.088 66 R CB 0.416 30.667 30.300 -0.082 0.000 1.216 66 R HN 0.349 nan 8.270 nan 0.000 0.533 67 L N 1.607 122.649 121.223 -0.301 0.000 2.334 67 L HA 0.452 4.734 4.340 -0.095 0.000 0.276 67 L C -0.670 175.835 176.870 -0.608 0.000 1.014 67 L CA -0.506 54.074 54.840 -0.434 0.000 0.815 67 L CB 1.957 43.710 42.059 -0.511 0.000 1.268 67 L HN 0.048 nan 8.230 nan 0.000 0.428 68 S N 3.920 119.374 115.700 -0.410 0.000 2.603 68 S HA 0.584 4.996 4.470 -0.095 0.000 0.274 68 S C -1.041 173.558 174.600 -0.002 0.000 1.168 68 S CA -0.782 57.278 58.200 -0.232 0.000 0.963 68 S CB 1.337 64.483 63.200 -0.090 0.000 1.078 68 S HN 0.438 nan 8.310 nan 0.000 0.477 69 I N 3.370 124.098 120.570 0.263 0.000 2.377 69 I HA 0.661 4.774 4.170 -0.095 0.000 0.293 69 I C 0.337 176.594 176.117 0.233 0.000 0.987 69 I CA -0.244 61.191 61.300 0.225 0.000 1.185 69 I CB 1.999 40.177 38.000 0.298 0.000 1.341 69 I HN 0.967 nan 8.210 nan 0.000 0.455 70 S N 5.718 121.566 115.700 0.246 0.000 2.720 70 S HA 0.838 5.251 4.470 -0.095 0.000 0.287 70 S C -1.017 173.747 174.600 0.273 0.000 1.168 70 S CA -0.838 57.515 58.200 0.256 0.000 0.832 70 S CB 2.682 66.034 63.200 0.254 0.000 1.166 70 S HN 0.724 nan 8.310 nan 0.000 0.493 71 K N -0.406 120.134 120.400 0.233 0.000 2.578 71 K HA 0.590 4.853 4.320 -0.095 0.000 0.287 71 K C -2.373 174.307 176.600 0.132 0.000 1.010 71 K CA -0.762 55.554 56.287 0.050 0.000 0.889 71 K CB 1.665 34.141 32.500 -0.039 0.000 1.514 71 K HN 0.500 nan 8.250 nan 0.000 0.424 72 D N 0.617 121.028 120.400 0.018 0.000 2.473 72 D HA 0.270 4.852 4.640 -0.095 0.000 0.253 72 D C -0.373 175.919 176.300 -0.013 0.000 1.233 72 D CA -0.390 53.655 54.000 0.076 0.000 0.908 72 D CB 1.456 42.362 40.800 0.177 0.000 1.170 72 D HN 0.572 nan 8.370 nan 0.000 0.558 73 N N 0.795 119.494 118.700 -0.001 0.000 2.142 73 N HA -0.157 4.526 4.740 -0.095 0.000 0.186 73 N C 1.827 177.317 175.510 -0.034 0.000 1.023 73 N CA 1.232 54.267 53.050 -0.025 0.000 0.852 73 N CB -0.082 38.404 38.487 -0.001 0.000 0.998 73 N HN 0.487 nan 8.380 nan 0.000 0.424 74 S N 0.048 115.742 115.700 -0.010 0.000 2.442 74 S HA -0.007 4.406 4.470 -0.095 0.000 0.236 74 S C 1.495 176.081 174.600 -0.022 0.000 1.007 74 S CA 0.923 59.117 58.200 -0.011 0.000 0.965 74 S CB -0.055 63.148 63.200 0.005 0.000 0.773 74 S HN 0.233 nan 8.310 nan 0.000 0.504 75 K N 0.388 120.774 120.400 -0.023 0.000 2.358 75 K HA 0.313 4.575 4.320 -0.095 0.000 0.200 75 K C -0.123 176.429 176.600 -0.079 0.000 1.030 75 K CA 0.287 56.559 56.287 -0.026 0.000 1.097 75 K CB 0.416 32.934 32.500 0.029 0.000 0.862 75 K HN 0.245 nan 8.250 nan 0.000 0.534 76 S N 1.718 117.342 115.700 -0.126 0.000 3.682 76 S HA -0.173 4.240 4.470 -0.095 0.000 0.354 76 S C -0.622 173.837 174.600 -0.235 0.000 1.034 76 S CA 0.815 58.890 58.200 -0.209 0.000 1.084 76 S CB -1.070 61.994 63.200 -0.228 0.000 0.903 76 S HN 0.437 nan 8.310 nan 0.000 0.470 77 Q N -0.483 119.160 119.800 -0.260 0.000 2.372 77 Q HA 0.715 4.998 4.340 -0.095 0.000 0.273 77 Q C -0.793 174.823 176.000 -0.641 0.000 1.078 77 Q CA -0.837 54.716 55.803 -0.416 0.000 0.806 77 Q CB 2.503 31.009 28.738 -0.387 0.000 1.332 77 Q HN 0.208 nan 8.270 nan 0.000 0.435 78 V N 2.169 121.703 119.914 -0.632 0.000 2.656 78 V HA 0.573 4.635 4.120 -0.095 0.000 0.307 78 V C -1.281 174.602 176.094 -0.353 0.000 1.051 78 V CA -0.752 61.276 62.300 -0.453 0.000 0.893 78 V CB 1.393 33.146 31.823 -0.117 0.000 0.999 78 V HN 0.573 nan 8.190 nan 0.000 0.426 79 F N 4.092 124.182 119.950 0.232 0.000 2.477 79 F HA 0.643 5.112 4.527 -0.096 0.000 0.335 79 F C -0.242 175.533 175.800 -0.042 0.000 1.130 79 F CA -0.661 57.402 58.000 0.105 0.000 0.948 79 F CB 1.677 40.691 39.000 0.023 0.000 1.154 79 F HN 0.331 nan 8.300 nan 0.000 0.439 80 L N 5.073 126.162 121.223 -0.223 0.000 2.275 80 L HA 0.576 4.859 4.340 -0.095 0.000 0.288 80 L C -0.919 175.746 176.870 -0.341 0.000 1.046 80 L CA -0.241 54.243 54.840 -0.594 0.000 0.805 80 L CB 0.666 41.862 42.059 -1.439 0.000 1.193 80 L HN 0.573 nan 8.230 nan 0.000 0.426 81 K N 6.597 126.846 120.400 -0.252 0.000 2.318 81 K HA 0.617 4.879 4.320 -0.095 0.000 0.249 81 K C -1.305 175.159 176.600 -0.227 0.000 0.942 81 K CA -0.779 55.383 56.287 -0.209 0.000 0.808 81 K CB 2.778 35.194 32.500 -0.139 0.000 1.189 81 K HN 0.646 nan 8.250 nan 0.000 0.428 82 M N 2.548 122.024 119.600 -0.206 0.000 2.255 82 M HA 0.275 4.698 4.480 -0.095 0.000 0.275 82 M C -1.781 174.437 176.300 -0.138 0.000 1.050 82 M CA -0.611 54.579 55.300 -0.182 0.000 0.978 82 M CB 1.680 34.163 32.600 -0.195 0.000 1.761 82 M HN 0.510 nan 8.290 nan 0.000 0.479 83 N N 1.378 120.010 118.700 -0.114 0.000 2.434 83 N HA 0.440 5.122 4.740 -0.095 0.000 0.266 83 N C -0.557 174.914 175.510 -0.065 0.000 1.223 83 N CA -0.065 52.934 53.050 -0.085 0.000 0.972 83 N CB 1.230 39.672 38.487 -0.075 0.000 1.207 83 N HN 0.810 nan 8.380 nan 0.000 0.525 84 S N -0.493 115.178 115.700 -0.049 0.000 3.608 84 S HA -0.172 4.240 4.470 -0.095 0.000 0.382 84 S C 0.091 174.675 174.600 -0.026 0.000 0.945 84 S CA 0.073 58.253 58.200 -0.033 0.000 1.256 84 S CB -1.645 61.538 63.200 -0.028 0.000 0.913 84 S HN 0.369 nan 8.310 nan 0.000 0.518 85 L N 1.201 122.407 121.223 -0.027 0.000 2.416 85 L HA 0.206 4.489 4.340 -0.095 0.000 0.272 85 L C 1.001 177.873 176.870 0.004 0.000 1.161 85 L CA 0.300 55.131 54.840 -0.016 0.000 0.845 85 L CB 0.375 42.419 42.059 -0.025 0.000 1.119 85 L HN 0.485 nan 8.230 nan 0.000 0.464 86 Q N 0.879 120.690 119.800 0.018 0.000 2.306 86 Q HA 0.319 4.602 4.340 -0.095 0.000 0.269 86 Q C 0.834 176.859 176.000 0.043 0.000 1.053 86 Q CA -0.805 55.015 55.803 0.028 0.000 0.879 86 Q CB 1.528 30.283 28.738 0.028 0.000 1.344 86 Q HN 0.576 nan 8.270 nan 0.000 0.464 87 T N 0.216 114.798 114.554 0.047 0.000 2.635 87 T HA -0.210 4.083 4.350 -0.095 0.000 0.267 87 T C 0.862 175.604 174.700 0.069 0.000 1.040 87 T CA 1.834 63.971 62.100 0.062 0.000 1.156 87 T CB -0.341 68.561 68.868 0.056 0.000 0.863 87 T HN 0.600 nan 8.240 nan 0.000 0.430 88 D N 1.250 121.686 120.400 0.060 0.000 2.345 88 D HA -0.150 4.433 4.640 -0.095 0.000 0.190 88 D C 1.662 178.008 176.300 0.078 0.000 1.024 88 D CA 1.281 55.319 54.000 0.062 0.000 0.893 88 D CB -0.381 40.450 40.800 0.052 0.000 0.907 88 D HN 0.424 nan 8.370 nan 0.000 0.452 89 D N -0.401 120.052 120.400 0.088 0.000 2.363 89 D HA -0.038 4.545 4.640 -0.095 0.000 0.220 89 D C 0.116 176.528 176.300 0.186 0.000 0.994 89 D CA 0.360 54.442 54.000 0.137 0.000 0.890 89 D CB -0.282 40.585 40.800 0.112 0.000 0.906 89 D HN 0.143 nan 8.370 nan 0.000 0.530 90 T N 1.612 116.248 114.554 0.136 0.000 2.792 90 T HA 0.349 4.641 4.350 -0.095 0.000 0.286 90 T C 0.282 175.067 174.700 0.142 0.000 0.970 90 T CA 0.105 62.291 62.100 0.142 0.000 1.187 90 T CB 0.537 69.477 68.868 0.119 0.000 0.915 90 T HN 0.150 nan 8.240 nan 0.000 0.529 91 A N 3.323 126.263 122.820 0.201 0.000 2.540 91 A HA 0.650 4.912 4.320 -0.095 0.000 0.291 91 A C -0.977 176.675 177.584 0.114 0.000 1.083 91 A CA -0.803 51.277 52.037 0.073 0.000 0.650 91 A CB 0.993 19.888 19.000 -0.175 0.000 1.292 91 A HN 0.535 nan 8.150 nan 0.000 0.435 92 V N 1.139 121.043 119.914 -0.016 0.000 2.432 92 V HA 0.388 4.451 4.120 -0.095 0.000 0.275 92 V C -1.182 174.812 176.094 -0.167 0.000 1.043 92 V CA 0.060 62.325 62.300 -0.058 0.000 0.925 92 V CB 0.434 32.167 31.823 -0.150 0.000 0.985 92 V HN 0.628 nan 8.190 nan 0.000 0.466 93 Y N 4.699 124.932 120.300 -0.112 0.000 2.331 93 Y HA 0.572 5.064 4.550 -0.097 0.000 0.338 93 Y C -0.250 175.675 175.900 0.040 0.000 0.976 93 Y CA -0.731 57.408 58.100 0.065 0.000 1.137 93 Y CB 0.973 39.497 38.460 0.107 0.000 1.172 93 Y HN 0.528 nan 8.280 nan 0.000 0.478 94 Y N 1.776 122.298 120.300 0.371 0.000 2.387 94 Y HA 0.539 5.032 4.550 -0.094 0.000 0.336 94 Y C 0.343 176.264 175.900 0.034 0.000 1.067 94 Y CA -1.353 56.904 58.100 0.261 0.000 1.114 94 Y CB 1.112 39.798 38.460 0.377 0.000 1.208 94 Y HN 0.649 nan 8.280 nan 0.000 0.458 95 c N 0.602 119.099 118.600 -0.171 0.000 2.365 95 c HA 0.999 5.512 4.570 -0.095 0.000 0.349 95 c C 0.019 173.828 174.090 -0.469 0.000 1.191 95 c CA -0.922 54.988 56.329 -0.697 0.000 2.114 95 c CB 0.239 42.078 42.510 -1.119 0.000 2.367 95 c HN 0.989 nan 8.230 nan 0.000 0.530 96 A N 1.982 124.411 122.820 -0.651 0.000 2.455 96 A HA 0.696 4.959 4.320 -0.095 0.000 0.300 96 A C -0.673 176.610 177.584 -0.501 0.000 1.040 96 A CA -0.539 51.033 52.037 -0.775 0.000 0.697 96 A CB 0.952 18.984 19.000 -1.614 0.000 1.265 96 A HN 1.022 nan 8.150 nan 0.000 0.407 97 K N 1.950 122.135 120.400 -0.358 0.000 2.218 97 K HA 0.276 4.538 4.320 -0.095 0.000 0.276 97 K C -0.611 175.947 176.600 -0.070 0.000 1.022 97 K CA -0.278 55.841 56.287 -0.280 0.000 0.946 97 K CB 0.270 32.449 32.500 -0.535 0.000 1.000 97 K HN 0.905 nan 8.250 nan 0.000 0.468 98 H N 2.168 121.204 119.070 -0.056 0.000 2.803 98 H HA -0.002 4.496 4.556 -0.095 0.000 0.330 98 H C -1.138 174.318 175.328 0.213 0.000 1.057 98 H CA -0.498 55.595 56.048 0.074 0.000 1.458 98 H CB 0.632 30.449 29.762 0.093 0.000 1.470 98 H HN 0.548 nan 8.280 nan 0.000 0.560 99 W N 4.057 125.426 121.300 0.115 0.000 2.538 99 W HA 0.420 5.022 4.660 -0.096 0.000 0.322 99 W C -0.183 176.332 176.519 -0.006 0.000 1.028 99 W CA 0.374 57.772 57.345 0.089 0.000 1.228 99 W CB 0.855 30.355 29.460 0.066 0.000 1.356 99 W HN 0.986 nan 8.180 nan 0.000 0.452 100 G N 3.068 111.306 108.800 -0.937 0.000 2.796 100 G HA2 0.418 4.321 3.960 -0.095 0.000 0.571 100 G HA3 0.418 4.321 3.960 -0.095 0.000 0.571 100 G C 0.228 174.385 174.900 -1.238 0.000 1.370 100 G CA -0.053 44.221 45.100 -1.377 0.000 0.856 100 G HN 2.273 nan 8.290 nan 0.000 0.538 101 G N -1.959 105.720 108.800 -1.869 0.000 2.880 101 G HA2 0.121 4.024 3.960 -0.095 0.000 0.617 101 G HA3 0.121 4.024 3.960 -0.095 0.000 0.617 101 G C 0.330 174.932 174.900 -0.497 0.000 1.493 101 G CA 0.759 45.142 45.100 -1.196 0.000 0.916 101 G HN 2.079 nan 8.290 nan 0.000 0.553 102 Y N 0.622 120.614 120.300 -0.514 0.000 2.226 102 Y HA 0.245 4.738 4.550 -0.095 0.000 0.275 102 Y C 2.706 178.434 175.900 -0.286 0.000 1.087 102 Y CA 2.681 60.547 58.100 -0.391 0.000 1.086 102 Y CB -0.376 37.815 38.460 -0.449 0.000 1.026 102 Y HN 0.815 nan 8.280 nan 0.000 0.484 103 Y N -1.744 118.527 120.300 -0.048 0.000 2.500 103 Y HA 0.548 5.040 4.550 -0.096 0.000 0.246 103 Y C -0.732 175.071 175.900 -0.162 0.000 1.146 103 Y CA -1.211 56.775 58.100 -0.190 0.000 1.230 103 Y CB -0.355 37.967 38.460 -0.230 0.000 1.214 103 Y HN -0.120 nan 8.280 nan 0.000 0.526 104 I N 4.503 125.028 120.570 -0.075 0.000 2.468 104 I HA 0.377 4.490 4.170 -0.095 0.000 0.285 104 I C -2.527 173.537 176.117 -0.090 0.000 1.039 104 I CA -2.533 58.795 61.300 0.046 0.000 1.074 104 I CB 2.229 40.283 38.000 0.090 0.000 1.228 104 I HN -0.159 nan 8.210 nan 0.000 0.436 105 P HA -0.020 nan 4.420 nan 0.000 0.267 105 P C -0.115 177.142 177.300 -0.072 0.000 1.200 105 P CA 0.086 63.038 63.100 -0.247 0.000 0.772 105 P CB 0.637 32.049 31.700 -0.479 0.000 0.855 106 Y N 1.231 121.488 120.300 -0.072 0.000 2.314 106 Y HA 0.167 4.659 4.550 -0.096 0.000 0.293 106 Y C 1.935 177.941 175.900 0.176 0.000 1.129 106 Y CA 1.045 59.166 58.100 0.034 0.000 1.201 106 Y CB -0.664 37.805 38.460 0.016 0.000 0.999 106 Y HN 0.545 nan 8.280 nan 0.000 0.541 107 G N -1.521 107.518 108.800 0.397 0.000 2.554 107 G HA2 0.456 4.359 3.960 -0.095 0.000 0.306 107 G HA3 0.456 4.359 3.960 -0.095 0.000 0.306 107 G C -1.382 173.687 174.900 0.281 0.000 1.320 107 G CA -1.052 44.247 45.100 0.333 0.000 0.800 107 G HN -0.116 nan 8.290 nan 0.000 0.481 108 M N 1.594 121.349 119.600 0.258 0.000 2.131 108 M HA 0.228 4.650 4.480 -0.095 0.000 0.345 108 M C 0.621 177.059 176.300 0.229 0.000 1.060 108 M CA -0.643 54.767 55.300 0.183 0.000 1.011 108 M CB 1.458 34.067 32.600 0.016 0.000 1.328 108 M HN 0.669 nan 8.290 nan 0.000 0.396 109 D N 1.879 122.357 120.400 0.129 0.000 2.421 109 D HA -0.192 4.391 4.640 -0.095 0.000 0.195 109 D C -0.149 176.075 176.300 -0.127 0.000 1.022 109 D CA 2.048 56.033 54.000 -0.026 0.000 0.871 109 D CB 0.207 41.062 40.800 0.092 0.000 1.026 109 D HN 0.584 nan 8.370 nan 0.000 0.462 110 H N -2.694 116.393 119.070 0.028 0.000 2.771 110 H HA 0.399 4.898 4.556 -0.096 0.000 0.361 110 H C -1.048 174.342 175.328 0.104 0.000 1.108 110 H CA -0.810 55.295 56.048 0.094 0.000 1.201 110 H CB 1.150 30.876 29.762 -0.060 0.000 1.681 110 H HN 0.011 nan 8.280 nan 0.000 0.534 111 W N 1.183 122.520 121.300 0.062 0.000 2.761 111 W HA 0.575 5.177 4.660 -0.097 0.000 0.340 111 W C 0.622 177.197 176.519 0.094 0.000 1.072 111 W CA -0.916 56.458 57.345 0.049 0.000 1.215 111 W CB 1.262 30.718 29.460 -0.007 0.000 1.420 111 W HN 0.744 nan 8.180 nan 0.000 0.519 112 G N 0.516 109.501 108.800 0.308 0.000 2.667 112 G HA2 0.075 3.978 3.960 -0.095 0.000 0.250 112 G HA3 0.075 3.978 3.960 -0.095 0.000 0.250 112 G C 0.329 175.438 174.900 0.348 0.000 1.212 112 G CA -0.385 44.862 45.100 0.245 0.000 0.874 112 G HN 0.640 nan 8.290 nan 0.000 0.561 113 Q N -0.345 119.583 119.800 0.214 0.000 2.436 113 Q HA 0.190 4.473 4.340 -0.095 0.000 0.209 113 Q C 1.343 177.418 176.000 0.126 0.000 0.965 113 Q CA 0.712 56.628 55.803 0.189 0.000 0.910 113 Q CB -0.047 28.749 28.738 0.096 0.000 0.980 113 Q HN 1.048 nan 8.270 nan 0.000 0.491 114 G N 0.237 109.036 108.800 -0.002 0.000 2.712 114 G HA2 -0.194 3.709 3.960 -0.095 0.000 0.686 114 G HA3 -0.194 3.709 3.960 -0.095 0.000 0.686 114 G C -0.734 174.088 174.900 -0.130 0.000 1.321 114 G CA -0.260 44.624 45.100 -0.359 0.000 0.813 114 G HN 0.075 nan 8.290 nan 0.000 0.599 115 T N 0.411 114.913 114.554 -0.087 0.000 2.886 115 T HA 0.732 5.025 4.350 -0.095 0.000 0.292 115 T C 0.217 174.922 174.700 0.008 0.000 1.012 115 T CA 0.403 62.493 62.100 -0.017 0.000 0.982 115 T CB 1.292 70.174 68.868 0.025 0.000 1.018 115 T HN 1.004 nan 8.240 nan 0.000 0.451 116 T N 3.714 118.260 114.554 -0.012 0.000 2.799 116 T HA 0.577 4.870 4.350 -0.095 0.000 0.286 116 T C -0.520 174.180 174.700 0.000 0.000 0.973 116 T CA -0.492 61.612 62.100 0.007 0.000 1.035 116 T CB 1.035 69.887 68.868 -0.028 0.000 0.932 116 T HN 0.442 nan 8.240 nan 0.000 0.469 117 V N 4.033 123.980 119.914 0.056 0.000 2.407 117 V HA 0.392 4.455 4.120 -0.095 0.000 0.291 117 V C 0.121 176.237 176.094 0.036 0.000 1.018 117 V CA -0.808 61.498 62.300 0.010 0.000 0.842 117 V CB 1.823 33.619 31.823 -0.046 0.000 0.996 117 V HN 0.977 nan 8.190 nan 0.000 0.426 118 T N 4.405 118.951 114.554 -0.014 0.000 2.767 118 T HA 0.478 4.770 4.350 -0.095 0.000 0.284 118 T C -0.128 174.599 174.700 0.045 0.000 0.973 118 T CA -0.377 61.736 62.100 0.022 0.000 0.996 118 T CB 1.568 70.405 68.868 -0.053 0.000 0.927 118 T HN 0.321 nan 8.240 nan 0.000 0.456 119 V N 3.608 123.572 119.914 0.084 0.000 2.334 119 V HA 0.657 4.720 4.120 -0.095 0.000 0.267 119 V C 0.248 176.415 176.094 0.123 0.000 1.040 119 V CA -0.223 62.123 62.300 0.077 0.000 0.866 119 V CB 0.686 32.545 31.823 0.060 0.000 1.019 119 V HN 0.960 nan 8.190 nan 0.000 0.468 120 S N 2.920 118.706 115.700 0.142 0.000 2.552 120 S HA 0.378 4.790 4.470 -0.095 0.000 0.272 120 S C 0.527 175.215 174.600 0.147 0.000 1.150 120 S CA 0.108 58.421 58.200 0.187 0.000 0.849 120 S CB 2.148 65.587 63.200 0.399 0.000 1.113 120 S HN 0.891 nan 8.310 nan 0.000 0.458 121 S N 1.875 117.633 115.700 0.097 0.000 2.577 121 S HA 0.548 4.961 4.470 -0.095 0.000 0.219 121 S C 0.722 175.361 174.600 0.065 0.000 0.962 121 S CA 0.147 58.387 58.200 0.067 0.000 0.921 121 S CB -0.109 63.109 63.200 0.031 0.000 0.789 121 S HN 1.079 nan 8.310 nan 0.000 0.497 122 A N 2.065 124.939 122.820 0.090 0.000 2.287 122 A HA 0.709 4.972 4.320 -0.095 0.000 0.273 122 A C 0.628 178.326 177.584 0.189 0.000 1.091 122 A CA -0.259 51.804 52.037 0.043 0.000 0.817 122 A CB 0.423 19.279 19.000 -0.241 0.000 1.069 122 A HN 0.688 nan 8.150 nan 0.000 0.492 123 S N -0.368 115.424 115.700 0.153 0.000 2.722 123 S HA 0.599 5.011 4.470 -0.095 0.000 0.292 123 S C 0.039 174.808 174.600 0.282 0.000 1.135 123 S CA -0.496 57.813 58.200 0.182 0.000 1.003 123 S CB 0.939 64.201 63.200 0.103 0.000 1.067 123 S HN 0.652 nan 8.310 nan 0.000 0.546 124 T N 1.746 116.428 114.554 0.215 0.000 2.851 124 T HA 0.334 4.627 4.350 -0.095 0.000 0.298 124 T C -0.228 174.611 174.700 0.233 0.000 0.977 124 T CA -0.008 62.230 62.100 0.230 0.000 1.126 124 T CB 0.075 69.018 68.868 0.124 0.000 0.916 124 T HN 0.569 nan 8.240 nan 0.000 0.529 125 K N 1.971 122.557 120.400 0.310 0.000 2.426 125 K HA 0.559 4.822 4.320 -0.095 0.000 0.254 125 K C 0.256 177.014 176.600 0.263 0.000 0.936 125 K CA -0.662 55.770 56.287 0.242 0.000 0.801 125 K CB 1.373 33.996 32.500 0.205 0.000 1.139 125 K HN 0.738 nan 8.250 nan 0.000 0.424 126 G N 3.829 112.745 108.800 0.193 0.000 2.503 126 G HA2 0.287 4.190 3.960 -0.095 0.000 0.257 126 G HA3 0.287 4.190 3.960 -0.095 0.000 0.257 126 G C -2.405 172.508 174.900 0.022 0.000 1.214 126 G CA -0.956 44.223 45.100 0.132 0.000 0.839 126 G HN 0.417 nan 8.290 nan 0.000 0.559 127 P HA 0.252 nan 4.420 nan 0.000 0.281 127 P C -0.349 176.887 177.300 -0.107 0.000 1.249 127 P CA -0.414 62.649 63.100 -0.061 0.000 0.810 127 P CB 1.477 33.056 31.700 -0.200 0.000 1.008 128 S N 0.574 116.194 115.700 -0.133 0.000 2.562 128 S HA 0.368 4.781 4.470 -0.095 0.000 0.275 128 S C 0.044 174.303 174.600 -0.568 0.000 1.281 128 S CA -0.543 57.431 58.200 -0.376 0.000 1.045 128 S CB 0.572 63.535 63.200 -0.395 0.000 0.962 128 S HN 0.229 nan 8.310 nan 0.000 0.503 129 V N 4.105 123.614 119.914 -0.675 0.000 2.407 129 V HA 0.515 4.577 4.120 -0.095 0.000 0.291 129 V C -1.153 174.594 176.094 -0.578 0.000 1.018 129 V CA -0.609 61.396 62.300 -0.492 0.000 0.842 129 V CB 0.476 32.142 31.823 -0.263 0.000 0.996 129 V HN 0.732 nan 8.190 nan 0.000 0.426 130 F N 5.996 125.961 119.950 0.026 0.000 2.495 130 F HA 0.654 5.122 4.527 -0.099 0.000 0.327 130 F C -2.112 173.719 175.800 0.050 0.000 1.103 130 F CA -2.946 55.075 58.000 0.035 0.000 0.949 130 F CB 1.905 40.928 39.000 0.038 0.000 1.142 130 F HN 0.278 nan 8.300 nan 0.000 0.457 131 P HA 0.221 nan 4.420 nan 0.000 0.272 131 P C -0.961 176.448 177.300 0.182 0.000 1.223 131 P CA -0.168 63.043 63.100 0.185 0.000 0.784 131 P CB 1.222 33.015 31.700 0.154 0.000 0.923 132 L N 1.747 123.079 121.223 0.183 0.000 2.301 132 L HA 0.500 4.783 4.340 -0.095 0.000 0.278 132 L C 0.622 177.562 176.870 0.116 0.000 1.022 132 L CA -0.835 54.089 54.840 0.141 0.000 0.854 132 L CB 1.091 43.240 42.059 0.149 0.000 1.226 132 L HN 0.343 nan 8.230 nan 0.000 0.429 133 A N 5.505 128.378 122.820 0.088 0.000 2.366 133 A HA 0.685 4.948 4.320 -0.095 0.000 0.272 133 A C -1.825 175.783 177.584 0.040 0.000 1.135 133 A CA -0.986 51.093 52.037 0.070 0.000 0.804 133 A CB -0.200 18.838 19.000 0.064 0.000 1.064 133 A HN 0.494 nan 8.150 nan 0.000 0.499 143 T N 0.853 115.396 114.554 -0.019 0.000 2.937 143 T HA 0.710 5.003 4.350 -0.095 0.000 0.297 143 T C -0.389 174.286 174.700 -0.041 0.000 0.991 143 T CA 0.162 62.243 62.100 -0.031 0.000 0.990 143 T CB 1.795 70.647 68.868 -0.027 0.000 0.991 143 T HN 0.805 nan 8.240 nan 0.000 0.440 144 A N 2.397 125.179 122.820 -0.065 0.000 2.350 144 A HA 0.927 5.190 4.320 -0.095 0.000 0.324 144 A C -0.227 177.287 177.584 -0.117 0.000 1.118 144 A CA -0.822 51.168 52.037 -0.078 0.000 0.783 144 A CB 1.056 20.008 19.000 -0.079 0.000 1.236 144 A HN 1.009 nan 8.150 nan 0.000 0.457 145 A N 1.707 124.473 122.820 -0.091 0.000 2.304 145 A HA 0.745 5.008 4.320 -0.095 0.000 0.323 145 A C -0.454 177.066 177.584 -0.106 0.000 1.195 145 A CA -0.404 51.571 52.037 -0.103 0.000 0.826 145 A CB 0.189 19.164 19.000 -0.041 0.000 1.184 145 A HN 1.791 nan 8.150 nan 0.000 0.496 146 L N 0.141 121.262 121.223 -0.169 0.000 2.341 146 L HA 1.095 5.378 4.340 -0.095 0.000 0.254 146 L C 0.086 176.926 176.870 -0.050 0.000 1.040 146 L CA -0.250 54.530 54.840 -0.100 0.000 0.837 146 L CB 1.585 43.556 42.059 -0.146 0.000 1.425 146 L HN 1.030 nan 8.230 nan 0.000 0.414 147 G N -1.382 107.521 108.800 0.172 0.000 2.619 147 G HA2 0.595 4.498 3.960 -0.095 0.000 0.305 147 G HA3 0.595 4.498 3.960 -0.095 0.000 0.305 147 G C -2.022 173.173 174.900 0.492 0.000 1.330 147 G CA -0.531 44.811 45.100 0.402 0.000 0.789 147 G HN 0.789 nan 8.290 nan 0.000 0.487 148 c N -0.371 118.482 118.600 0.422 0.000 2.482 148 c HA 0.678 5.191 4.570 -0.095 0.000 0.317 148 c C -0.505 173.704 174.090 0.197 0.000 1.197 148 c CA -0.563 55.895 56.329 0.215 0.000 1.432 148 c CB 0.650 43.169 42.510 0.014 0.000 2.062 148 c HN 0.780 nan 8.230 nan 0.000 0.471 149 L N 5.014 126.352 121.223 0.191 0.000 2.265 149 L HA 0.736 5.019 4.340 -0.095 0.000 0.289 149 L C -0.677 176.290 176.870 0.162 0.000 1.033 149 L CA 0.272 55.238 54.840 0.209 0.000 0.814 149 L CB 0.969 43.186 42.059 0.262 0.000 1.203 149 L HN 0.503 nan 8.230 nan 0.000 0.423 150 V N 5.609 125.607 119.914 0.139 0.000 2.334 150 V HA 0.520 4.582 4.120 -0.095 0.000 0.281 150 V C -0.115 176.102 176.094 0.205 0.000 1.016 150 V CA -0.653 61.692 62.300 0.075 0.000 0.832 150 V CB 1.087 32.903 31.823 -0.012 0.000 0.999 150 V HN 0.784 nan 8.190 nan 0.000 0.439 151 K N 2.826 123.334 120.400 0.181 0.000 2.371 151 K HA 0.528 4.791 4.320 -0.095 0.000 0.251 151 K C -1.006 175.730 176.600 0.225 0.000 0.934 151 K CA -0.531 55.901 56.287 0.242 0.000 0.798 151 K CB 1.360 34.040 32.500 0.300 0.000 1.204 151 K HN 0.600 nan 8.250 nan 0.000 0.427 152 D N 2.187 122.688 120.400 0.168 0.000 2.872 152 D HA -0.206 4.377 4.640 -0.095 0.000 0.248 152 D C -1.488 174.897 176.300 0.141 0.000 1.104 152 D CA 1.301 55.360 54.000 0.097 0.000 0.784 152 D CB -1.240 39.621 40.800 0.103 0.000 1.036 152 D HN 0.496 nan 8.370 nan 0.000 0.426 153 Y N -1.478 118.861 120.300 0.064 0.000 2.545 153 Y HA 0.798 5.296 4.550 -0.088 0.000 0.348 153 Y C -1.282 174.782 175.900 0.274 0.000 1.002 153 Y CA -1.716 56.386 58.100 0.004 0.000 1.039 153 Y CB 1.601 39.841 38.460 -0.367 0.000 1.271 153 Y HN -0.052 nan 8.280 nan 0.000 0.467 154 F N 4.311 124.396 119.950 0.225 0.000 2.628 154 F HA 0.756 5.280 4.527 -0.004 0.000 0.309 154 F C -2.982 173.058 175.800 0.398 0.000 1.108 154 F CA -2.464 55.706 58.000 0.283 0.000 0.971 154 F CB 2.545 41.641 39.000 0.160 0.000 1.279 154 F HN 0.447 nan 8.300 nan 0.000 0.441 155 P HA 0.236 nan 4.420 nan 0.000 0.310 155 P C -0.902 176.382 177.300 -0.027 0.000 1.309 155 P CA -0.278 62.412 63.100 -0.683 0.000 0.769 155 P CB 0.977 32.124 31.700 -0.922 0.000 1.327 156 E N 0.038 120.102 120.200 -0.226 0.000 2.409 156 E HA 0.180 4.473 4.350 -0.095 0.000 0.257 156 E C -1.852 174.718 176.600 -0.050 0.000 1.150 156 E CA -0.815 55.520 56.400 -0.109 0.000 0.942 156 E CB -0.583 28.949 29.700 -0.280 0.000 0.979 156 E HN 0.402 nan 8.360 nan 0.000 0.447 157 P HA 0.304 nan 4.420 nan 0.000 0.288 157 P C -0.742 176.582 177.300 0.040 0.000 1.297 157 P CA -0.641 62.468 63.100 0.015 0.000 0.864 157 P CB 0.988 32.676 31.700 -0.020 0.000 1.237 158 V N -0.219 119.653 119.914 -0.070 0.000 2.769 158 V HA 0.594 4.656 4.120 -0.095 0.000 0.312 158 V C 0.408 176.445 176.094 -0.093 0.000 1.058 158 V CA -0.379 61.822 62.300 -0.166 0.000 0.952 158 V CB 1.701 33.239 31.823 -0.474 0.000 1.019 158 V HN 0.796 nan 8.190 nan 0.000 0.445 159 T N 2.335 116.836 114.554 -0.088 0.000 2.807 159 T HA 0.740 5.032 4.350 -0.095 0.000 0.279 159 T C -1.093 173.556 174.700 -0.084 0.000 0.993 159 T CA -0.453 61.609 62.100 -0.063 0.000 0.970 159 T CB 1.392 70.232 68.868 -0.046 0.000 0.950 159 T HN 0.394 nan 8.240 nan 0.000 0.441 160 V N 4.573 124.448 119.914 -0.064 0.000 2.588 160 V HA 0.796 4.859 4.120 -0.095 0.000 0.304 160 V C 0.056 176.105 176.094 -0.075 0.000 1.042 160 V CA -0.715 61.521 62.300 -0.106 0.000 0.877 160 V CB 1.709 33.483 31.823 -0.081 0.000 0.996 160 V HN 1.213 nan 8.190 nan 0.000 0.425 161 S N 2.862 118.468 115.700 -0.156 0.000 2.661 161 S HA 0.824 5.237 4.470 -0.095 0.000 0.285 161 S C -1.873 172.598 174.600 -0.217 0.000 1.138 161 S CA -0.798 57.368 58.200 -0.056 0.000 0.855 161 S CB 1.925 65.120 63.200 -0.008 0.000 1.136 161 S HN 0.502 nan 8.310 nan 0.000 0.484 162 W N 0.922 122.235 121.300 0.021 0.000 2.587 162 W HA 0.563 5.166 4.660 -0.095 0.000 0.324 162 W C -0.149 176.397 176.519 0.044 0.000 1.040 162 W CA -0.238 57.136 57.345 0.049 0.000 1.222 162 W CB 0.816 30.322 29.460 0.075 0.000 1.381 162 W HN 0.856 nan 8.180 nan 0.000 0.483 163 N N 1.727 120.562 118.700 0.225 0.000 2.740 163 N HA -0.239 4.444 4.740 -0.095 0.000 0.248 163 N C 0.187 175.739 175.510 0.070 0.000 1.062 163 N CA 1.562 54.690 53.050 0.129 0.000 0.704 163 N CB -1.760 36.810 38.487 0.138 0.000 0.968 163 N HN 0.533 nan 8.380 nan 0.000 0.547 164 S N -3.158 112.563 115.700 0.036 0.000 3.521 164 S HA -0.140 4.273 4.470 -0.095 0.000 0.328 164 S C 1.367 175.983 174.600 0.026 0.000 1.165 164 S CA 1.755 59.962 58.200 0.012 0.000 0.941 164 S CB -1.603 61.598 63.200 0.002 0.000 0.951 164 S HN 1.771 nan 8.310 nan 0.000 0.539 165 G N -0.541 108.292 108.800 0.054 0.000 2.176 165 G HA2 -0.072 3.830 3.960 -0.095 0.000 0.232 165 G HA3 -0.072 3.830 3.960 -0.095 0.000 0.232 165 G C 0.876 175.812 174.900 0.060 0.000 0.986 165 G CA 0.908 46.042 45.100 0.056 0.000 0.643 165 G HN 1.652 nan 8.290 nan 0.000 0.522 166 A N -0.726 122.132 122.820 0.064 0.000 1.930 166 A HA 0.515 4.777 4.320 -0.095 0.000 0.217 166 A C 1.294 178.916 177.584 0.064 0.000 1.175 166 A CA 1.721 53.789 52.037 0.051 0.000 0.627 166 A CB -0.017 19.007 19.000 0.040 0.000 0.815 166 A HN 1.283 nan 8.150 nan 0.000 0.443 167 L N -0.448 120.840 121.223 0.108 0.000 2.262 167 L HA 0.483 4.766 4.340 -0.095 0.000 0.288 167 L C 0.751 177.678 176.870 0.096 0.000 1.035 167 L CA 0.368 55.274 54.840 0.109 0.000 0.820 167 L CB 1.469 43.633 42.059 0.175 0.000 1.204 167 L HN 0.143 nan 8.230 nan 0.000 0.424 168 T N 0.785 115.361 114.554 0.035 0.000 3.058 168 T HA 0.180 4.473 4.350 -0.095 0.000 0.247 168 T C 0.577 175.247 174.700 -0.050 0.000 0.987 168 T CA 0.121 62.227 62.100 0.009 0.000 1.062 168 T CB 0.308 69.180 68.868 0.007 0.000 1.048 168 T HN 0.534 nan 8.240 nan 0.000 0.468 169 S N 0.915 116.582 115.700 -0.054 0.000 2.533 169 S HA 0.419 4.832 4.470 -0.095 0.000 0.282 169 S C 1.229 175.746 174.600 -0.138 0.000 1.304 169 S CA 0.612 58.762 58.200 -0.085 0.000 1.063 169 S CB 0.454 63.621 63.200 -0.055 0.000 0.881 169 S HN 0.776 nan 8.310 nan 0.000 0.493 170 G N 2.188 110.877 108.800 -0.186 0.000 2.198 170 G HA2 -0.218 3.684 3.960 -0.095 0.000 0.260 170 G HA3 -0.218 3.684 3.960 -0.095 0.000 0.260 170 G C 0.014 174.710 174.900 -0.340 0.000 1.025 170 G CA 0.052 45.004 45.100 -0.246 0.000 0.769 170 G HN 0.671 nan 8.290 nan 0.000 0.507 171 V N 1.710 121.414 119.914 -0.350 0.000 2.509 171 V HA 0.533 4.596 4.120 -0.095 0.000 0.284 171 V C 0.144 175.975 176.094 -0.438 0.000 1.047 171 V CA -0.671 61.443 62.300 -0.310 0.000 0.952 171 V CB 1.539 33.288 31.823 -0.124 0.000 0.988 171 V HN 0.378 nan 8.190 nan 0.000 0.469 172 H N 2.242 121.229 119.070 -0.139 0.000 2.970 172 H HA 0.341 4.839 4.556 -0.096 0.000 0.315 172 H C -0.500 174.678 175.328 -0.251 0.000 0.992 172 H CA -0.407 55.477 56.048 -0.274 0.000 1.363 172 H CB 1.826 31.315 29.762 -0.454 0.000 1.532 172 H HN 0.539 nan 8.280 nan 0.000 0.514 173 T N 5.103 119.622 114.554 -0.059 0.000 2.738 173 T HA 0.248 4.540 4.350 -0.095 0.000 0.298 173 T C 0.463 175.137 174.700 -0.043 0.000 0.962 173 T CA -0.453 61.663 62.100 0.028 0.000 0.972 173 T CB -0.055 68.867 68.868 0.090 0.000 0.928 173 T HN 0.167 nan 8.240 nan 0.000 0.474 174 F N 3.872 123.903 119.950 0.135 0.000 2.418 174 F HA 0.330 4.799 4.527 -0.096 0.000 0.341 174 F C -1.518 174.344 175.800 0.104 0.000 1.120 174 F CA -2.220 55.844 58.000 0.107 0.000 1.232 174 F CB -0.100 38.956 39.000 0.093 0.000 1.175 174 F HN 0.349 nan 8.300 nan 0.000 0.569 175 P HA 0.079 nan 4.420 nan 0.000 0.265 175 P C -0.705 176.732 177.300 0.228 0.000 1.187 175 P CA -0.198 63.025 63.100 0.205 0.000 0.766 175 P CB 0.313 32.117 31.700 0.173 0.000 0.820 176 A N 2.815 125.762 122.820 0.212 0.000 2.492 176 A HA 0.291 4.554 4.320 -0.095 0.000 0.236 176 A C -0.047 177.692 177.584 0.259 0.000 1.078 176 A CA 0.176 52.369 52.037 0.260 0.000 0.773 176 A CB 0.025 19.174 19.000 0.248 0.000 1.023 176 A HN 0.395 nan 8.150 nan 0.000 0.504 177 V N 1.596 121.663 119.914 0.255 0.000 2.735 177 V HA 0.401 4.464 4.120 -0.095 0.000 0.310 177 V C -0.699 175.448 176.094 0.090 0.000 1.061 177 V CA -0.595 61.801 62.300 0.161 0.000 0.913 177 V CB 1.712 33.585 31.823 0.083 0.000 1.005 177 V HN 0.832 nan 8.190 nan 0.000 0.428 178 L N 4.681 125.874 121.223 -0.051 0.000 2.264 178 L HA 0.505 4.788 4.340 -0.095 0.000 0.289 178 L C 0.129 176.878 176.870 -0.202 0.000 1.044 178 L CA 0.506 55.144 54.840 -0.335 0.000 0.807 178 L CB 1.226 43.024 42.059 -0.434 0.000 1.192 178 L HN 0.713 nan 8.230 nan 0.000 0.425 179 Q N 1.804 121.477 119.800 -0.213 0.000 2.256 179 Q HA 0.246 4.528 4.340 -0.095 0.000 0.232 179 Q C 1.209 177.126 176.000 -0.138 0.000 0.965 179 Q CA 0.198 55.922 55.803 -0.132 0.000 0.908 179 Q CB 1.123 29.801 28.738 -0.099 0.000 1.209 179 Q HN 0.816 nan 8.270 nan 0.000 0.489 180 S N -0.528 115.115 115.700 -0.096 0.000 2.488 180 S HA -0.189 4.224 4.470 -0.095 0.000 0.246 180 S C 1.540 176.079 174.600 -0.102 0.000 0.992 180 S CA 1.418 59.565 58.200 -0.089 0.000 0.963 180 S CB -0.359 62.803 63.200 -0.063 0.000 0.754 180 S HN 0.655 nan 8.310 nan 0.000 0.519 181 S N -0.053 115.579 115.700 -0.114 0.000 2.558 181 S HA 0.471 4.884 4.470 -0.095 0.000 0.217 181 S C 1.639 176.137 174.600 -0.171 0.000 0.975 181 S CA 0.384 58.515 58.200 -0.115 0.000 0.912 181 S CB -0.451 62.697 63.200 -0.088 0.000 0.776 181 S HN 1.441 nan 8.310 nan 0.000 0.526 182 G N 0.772 109.436 108.800 -0.226 0.000 2.176 182 G HA2 -0.209 3.694 3.960 -0.095 0.000 0.253 182 G HA3 -0.209 3.694 3.960 -0.095 0.000 0.253 182 G C -0.117 174.540 174.900 -0.406 0.000 0.979 182 G CA 0.321 45.218 45.100 -0.337 0.000 0.641 182 G HN 0.533 nan 8.290 nan 0.000 0.530 183 L N -0.335 120.715 121.223 -0.288 0.000 2.344 183 L HA 0.707 4.989 4.340 -0.095 0.000 0.272 183 L C 0.526 177.205 176.870 -0.318 0.000 1.035 183 L CA -1.492 53.221 54.840 -0.212 0.000 0.807 183 L CB 0.949 42.952 42.059 -0.094 0.000 1.237 183 L HN 0.071 nan 8.230 nan 0.000 0.442 184 Y N 0.221 120.307 120.300 -0.355 0.000 2.374 184 Y HA 0.480 4.976 4.550 -0.091 0.000 0.322 184 Y C 0.494 176.152 175.900 -0.403 0.000 1.275 184 Y CA -0.086 57.724 58.100 -0.483 0.000 1.307 184 Y CB 1.852 39.816 38.460 -0.827 0.000 1.282 184 Y HN 0.465 nan 8.280 nan 0.000 0.509 185 S N 2.198 117.948 115.700 0.085 0.000 2.592 185 S HA 0.697 5.110 4.470 -0.095 0.000 0.275 185 S C -1.769 172.985 174.600 0.257 0.000 1.169 185 S CA -0.682 57.640 58.200 0.204 0.000 0.958 185 S CB 0.158 63.431 63.200 0.121 0.000 1.095 185 S HN 0.595 nan 8.310 nan 0.000 0.471 186 L N 1.951 123.358 121.223 0.307 0.000 2.301 186 L HA 1.054 5.337 4.340 -0.095 0.000 0.249 186 L C -0.557 176.451 176.870 0.230 0.000 1.069 186 L CA -0.718 54.278 54.840 0.259 0.000 0.865 186 L CB 1.464 43.695 42.059 0.286 0.000 1.467 186 L HN 0.603 nan 8.230 nan 0.000 0.419 187 S N -0.912 114.949 115.700 0.268 0.000 2.549 187 S HA 0.818 5.231 4.470 -0.095 0.000 0.280 187 S C -0.772 174.082 174.600 0.423 0.000 1.109 187 S CA -0.385 57.993 58.200 0.296 0.000 0.905 187 S CB 1.470 64.810 63.200 0.235 0.000 1.081 187 S HN 1.051 nan 8.310 nan 0.000 0.477 188 S N 1.231 117.157 115.700 0.376 0.000 2.482 188 S HA 0.791 5.204 4.470 -0.095 0.000 0.303 188 S C -0.449 174.449 174.600 0.497 0.000 1.091 188 S CA -0.389 58.063 58.200 0.421 0.000 1.057 188 S CB 0.612 64.066 63.200 0.423 0.000 1.031 188 S HN 1.743 nan 8.310 nan 0.000 0.485 189 V N 2.252 122.373 119.914 0.345 0.000 3.040 189 V HA 0.975 5.038 4.120 -0.095 0.000 0.312 189 V C -0.779 175.226 176.094 -0.148 0.000 1.115 189 V CA -0.748 61.644 62.300 0.154 0.000 0.998 189 V CB 1.439 33.385 31.823 0.205 0.000 1.042 189 V HN 0.768 nan 8.190 nan 0.000 0.433 190 V N 1.790 121.444 119.914 -0.434 0.000 2.760 190 V HA 0.696 4.759 4.120 -0.095 0.000 0.309 190 V C -0.106 175.764 176.094 -0.374 0.000 1.077 190 V CA 0.150 62.131 62.300 -0.532 0.000 0.910 190 V CB 2.510 33.745 31.823 -0.980 0.000 1.008 190 V HN 1.187 nan 8.190 nan 0.000 0.424 191 T N 6.263 120.667 114.554 -0.251 0.000 2.771 191 T HA 0.640 4.933 4.350 -0.095 0.000 0.291 191 T C -0.338 174.238 174.700 -0.206 0.000 0.954 191 T CA -0.077 61.913 62.100 -0.183 0.000 1.045 191 T CB 1.034 69.847 68.868 -0.092 0.000 0.917 191 T HN 1.112 nan 8.240 nan 0.000 0.484 192 V N 1.800 121.588 119.914 -0.210 0.000 3.102 192 V HA 0.779 4.842 4.120 -0.095 0.000 0.312 192 V C -3.055 172.983 176.094 -0.093 0.000 1.135 192 V CA -3.376 58.817 62.300 -0.179 0.000 1.022 192 V CB 1.687 33.299 31.823 -0.350 0.000 1.056 192 V HN 0.460 nan 8.190 nan 0.000 0.436 193 P HA 0.311 nan 4.420 nan 0.000 0.271 193 P C 0.801 178.101 177.300 0.000 0.000 1.220 193 P CA 0.231 63.326 63.100 -0.008 0.000 0.768 193 P CB 1.179 32.890 31.700 0.018 0.000 0.848 194 S N 2.169 117.865 115.700 -0.007 0.000 2.374 194 S HA -0.184 4.228 4.470 -0.095 0.000 0.227 194 S C 1.880 176.493 174.600 0.022 0.000 1.037 194 S CA 2.140 60.340 58.200 0.001 0.000 1.024 194 S CB -0.780 62.419 63.200 -0.002 0.000 0.861 194 S HN 0.701 nan 8.310 nan 0.000 0.456 195 S N 1.561 117.275 115.700 0.023 0.000 2.442 195 S HA -0.089 4.324 4.470 -0.095 0.000 0.236 195 S C 1.829 176.456 174.600 0.046 0.000 1.007 195 S CA 1.221 59.438 58.200 0.029 0.000 0.965 195 S CB -0.550 62.663 63.200 0.021 0.000 0.773 195 S HN 0.616 nan 8.310 nan 0.000 0.504 196 S N 0.929 116.670 115.700 0.068 0.000 2.527 196 S HA 0.186 4.599 4.470 -0.095 0.000 0.222 196 S C 1.544 176.233 174.600 0.147 0.000 0.985 196 S CA 0.013 58.274 58.200 0.101 0.000 0.921 196 S CB -0.563 62.719 63.200 0.137 0.000 0.772 196 S HN 0.308 nan 8.310 nan 0.000 0.529 197 L N 2.092 123.398 121.223 0.138 0.000 2.187 197 L HA 0.118 4.401 4.340 -0.095 0.000 0.213 197 L C 2.591 179.525 176.870 0.107 0.000 1.100 197 L CA 1.728 56.657 54.840 0.149 0.000 0.765 197 L CB -1.071 41.038 42.059 0.084 0.000 0.904 197 L HN 0.538 nan 8.230 nan 0.000 0.437 198 G N -2.269 106.573 108.800 0.070 0.000 2.453 198 G HA2 -0.145 3.758 3.960 -0.095 0.000 0.215 198 G HA3 -0.145 3.758 3.960 -0.095 0.000 0.215 198 G C 1.570 176.492 174.900 0.037 0.000 1.147 198 G CA 1.013 46.142 45.100 0.048 0.000 0.802 198 G HN 0.455 nan 8.290 nan 0.000 0.535 199 T N -2.665 111.910 114.554 0.035 0.000 3.033 199 T HA 0.231 4.524 4.350 -0.095 0.000 0.248 199 T C 1.076 175.766 174.700 -0.017 0.000 1.040 199 T CA 0.136 62.242 62.100 0.011 0.000 1.133 199 T CB 0.180 69.053 68.868 0.009 0.000 0.895 199 T HN 0.255 nan 8.240 nan 0.000 0.465 200 Q N 2.113 121.896 119.800 -0.028 0.000 2.266 200 Q HA 0.512 4.794 4.340 -0.095 0.000 0.261 200 Q C -0.719 175.148 176.000 -0.222 0.000 0.985 200 Q CA -0.735 54.971 55.803 -0.161 0.000 0.873 200 Q CB 1.698 30.278 28.738 -0.264 0.000 1.306 200 Q HN 0.478 nan 8.270 nan 0.000 0.447 201 T N 0.004 114.390 114.554 -0.280 0.000 2.907 201 T HA 0.513 4.806 4.350 -0.095 0.000 0.284 201 T C -1.003 173.470 174.700 -0.379 0.000 1.004 201 T CA -0.359 61.629 62.100 -0.188 0.000 1.063 201 T CB 0.562 69.390 68.868 -0.067 0.000 0.992 201 T HN 0.436 nan 8.240 nan 0.000 0.483 202 Y N 1.477 121.849 120.300 0.120 0.000 2.338 202 Y HA 0.616 5.108 4.550 -0.096 0.000 0.333 202 Y C -0.173 175.871 175.900 0.240 0.000 0.968 202 Y CA -1.222 57.005 58.100 0.212 0.000 1.123 202 Y CB 1.500 40.098 38.460 0.229 0.000 1.165 202 Y HN 0.614 nan 8.280 nan 0.000 0.452 203 I N 3.753 124.519 120.570 0.328 0.000 2.465 203 I HA 0.429 4.542 4.170 -0.095 0.000 0.291 203 I C -0.472 175.597 176.117 -0.080 0.000 1.014 203 I CA -0.922 60.447 61.300 0.115 0.000 1.093 203 I CB 1.376 39.394 38.000 0.030 0.000 1.267 203 I HN 0.667 nan 8.210 nan 0.000 0.431 204 c N 2.804 121.118 118.600 -0.478 0.000 2.388 204 c HA 0.569 5.082 4.570 -0.095 0.000 0.362 204 c C -0.154 173.644 174.090 -0.486 0.000 1.266 204 c CA -0.815 54.931 56.329 -0.971 0.000 2.028 204 c CB -0.500 41.125 42.510 -1.475 0.000 2.440 204 c HN 0.824 nan 8.230 nan 0.000 0.547 205 N N 2.087 120.537 118.700 -0.417 0.000 2.501 205 N HA 0.519 5.202 4.740 -0.095 0.000 0.245 205 N C -1.015 174.359 175.510 -0.226 0.000 0.974 205 N CA -0.435 52.472 53.050 -0.239 0.000 0.941 205 N CB 1.604 39.997 38.487 -0.156 0.000 1.122 205 N HN 0.638 nan 8.380 nan 0.000 0.507 206 V N 2.158 121.952 119.914 -0.200 0.000 2.370 206 V HA 0.368 4.430 4.120 -0.095 0.000 0.283 206 V C -0.231 175.785 176.094 -0.131 0.000 1.023 206 V CA -0.724 61.468 62.300 -0.180 0.000 0.857 206 V CB 1.092 32.797 31.823 -0.196 0.000 0.985 206 V HN 0.654 nan 8.190 nan 0.000 0.443 207 N N 2.295 120.929 118.700 -0.111 0.000 2.354 207 N HA 0.322 5.005 4.740 -0.095 0.000 0.287 207 N C -0.868 174.619 175.510 -0.039 0.000 1.016 207 N CA -0.498 52.510 53.050 -0.071 0.000 0.871 207 N CB 1.145 39.592 38.487 -0.067 0.000 1.299 207 N HN 0.790 nan 8.380 nan 0.000 0.482 208 H N 3.733 122.717 119.070 -0.143 0.000 2.530 208 H HA 0.229 4.725 4.556 -0.100 0.000 0.246 208 H C 0.209 175.483 175.328 -0.091 0.000 1.346 208 H CA -0.279 55.680 56.048 -0.149 0.000 1.424 208 H CB 0.698 30.357 29.762 -0.171 0.000 1.445 208 H HN 0.604 nan 8.280 nan 0.000 0.511 209 K N 2.151 122.405 120.400 -0.244 0.000 2.113 209 K HA -0.114 4.148 4.320 -0.095 0.000 0.208 209 K C -1.014 175.416 176.600 -0.283 0.000 1.047 209 K CA 1.424 57.582 56.287 -0.215 0.000 0.928 209 K CB -0.507 31.904 32.500 -0.149 0.000 0.716 209 K HN 0.462 nan 8.250 nan 0.000 0.446 210 P HA -0.131 nan 4.420 nan 0.000 0.220 210 P C 0.943 178.099 177.300 -0.240 0.000 1.148 210 P CA 1.390 64.277 63.100 -0.355 0.000 0.803 210 P CB 0.131 31.572 31.700 -0.432 0.000 0.782 211 S N -3.406 112.138 115.700 -0.260 0.000 2.539 211 S HA 0.150 4.563 4.470 -0.095 0.000 0.221 211 S C 0.553 175.139 174.600 -0.023 0.000 0.987 211 S CA -0.337 57.845 58.200 -0.030 0.000 0.929 211 S CB -0.919 62.381 63.200 0.167 0.000 0.832 211 S HN -0.095 nan 8.310 nan 0.000 0.492 212 N N 2.306 120.963 118.700 -0.072 0.000 2.727 212 N HA -0.123 4.559 4.740 -0.095 0.000 0.249 212 N C -0.525 174.975 175.510 -0.017 0.000 1.048 212 N CA 1.500 54.523 53.050 -0.046 0.000 0.714 212 N CB -1.897 36.569 38.487 -0.036 0.000 0.959 212 N HN 0.886 nan 8.380 nan 0.000 0.544 213 T N -2.390 112.167 114.554 0.006 0.000 2.772 213 T HA 0.558 4.851 4.350 -0.095 0.000 0.288 213 T C -0.018 174.675 174.700 -0.012 0.000 0.994 213 T CA -0.815 61.292 62.100 0.012 0.000 0.951 213 T CB 1.871 70.765 68.868 0.043 0.000 0.933 213 T HN 0.071 nan 8.240 nan 0.000 0.447 214 K N 2.734 123.115 120.400 -0.031 0.000 2.307 214 K HA 0.656 4.918 4.320 -0.095 0.000 0.263 214 K C -1.186 175.378 176.600 -0.059 0.000 0.973 214 K CA -0.864 55.394 56.287 -0.049 0.000 0.846 214 K CB 2.172 34.644 32.500 -0.046 0.000 1.100 214 K HN 0.457 nan 8.250 nan 0.000 0.438 215 V N 3.045 122.910 119.914 -0.083 0.000 2.588 215 V HA 0.261 4.324 4.120 -0.095 0.000 0.304 215 V C -0.988 175.039 176.094 -0.112 0.000 1.042 215 V CA -0.966 61.278 62.300 -0.094 0.000 0.877 215 V CB 2.024 33.778 31.823 -0.114 0.000 0.996 215 V HN 0.711 nan 8.190 nan 0.000 0.425 216 D N 3.543 123.886 120.400 -0.095 0.000 2.308 216 D HA 0.541 5.124 4.640 -0.095 0.000 0.242 216 D C -0.490 175.757 176.300 -0.089 0.000 1.059 216 D CA -0.536 53.404 54.000 -0.101 0.000 0.830 216 D CB 2.411 43.169 40.800 -0.070 0.000 1.161 216 D HN 0.329 nan 8.370 nan 0.000 0.494 217 K N 1.412 121.747 120.400 -0.109 0.000 2.426 217 K HA 0.300 4.563 4.320 -0.095 0.000 0.254 217 K C -0.740 175.852 176.600 -0.014 0.000 0.936 217 K CA -0.615 55.633 56.287 -0.064 0.000 0.801 217 K CB 1.295 33.746 32.500 -0.082 0.000 1.139 217 K HN 0.019 nan 8.250 nan 0.000 0.424 218 K N 2.432 122.851 120.400 0.031 0.000 2.312 218 K HA 0.241 4.503 4.320 -0.095 0.000 0.287 218 K C -0.813 175.861 176.600 0.122 0.000 1.062 218 K CA -0.515 55.823 56.287 0.084 0.000 0.934 218 K CB 0.955 33.496 32.500 0.068 0.000 1.027 218 K HN 0.255 nan 8.250 nan 0.000 0.478 219 V N 3.778 123.812 119.914 0.200 0.000 2.364 219 V HA 0.224 4.287 4.120 -0.095 0.000 0.272 219 V C -0.129 176.080 176.094 0.191 0.000 1.036 219 V CA -0.602 61.826 62.300 0.213 0.000 0.880 219 V CB 0.913 32.924 31.823 0.313 0.000 0.991 219 V HN 0.730 nan 8.190 nan 0.000 0.460 220 E N 4.871 125.153 120.200 0.137 0.000 2.238 220 E HA 0.544 4.837 4.350 -0.095 0.000 0.267 220 E C -2.346 174.307 176.600 0.088 0.000 0.887 220 E CA -1.737 54.732 56.400 0.114 0.000 0.769 220 E CB 1.894 31.649 29.700 0.091 0.000 1.187 220 E HN 0.513 nan 8.360 nan 0.000 0.416 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.133 63.100 0.055 0.000 0.800 221 P CB 0.000 31.731 31.700 0.051 0.000 0.726