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 2wnl_1_A DATA FIRST_RESID -4 DATA SEQUENCE DDDKLHSQAN LMRLKSDLFN RSPMYPGPTK DDPLTVTLGF TLQDIVKADS DATA SEQUENCE STNEVDLVYY EQQRWKLNSL MWDPNEYGNI TDFRTSAADI WTPDITAYSS DATA SEQUENCE TRPVQVLSPQ IAVVTHDGSV MFIPAQRLSF McDPTGVDSE EGATcAVKFG DATA SEQUENCE SWVYSGFEID LKTDTDQVDL SSYYASSKYE ILSATQTRQV QHYSCCPEPY DATA SEQUENCE IDVNLVVKFR ERR 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 -4 D HA 0.000 nan 4.640 nan 0.000 0.175 -4 D C 0.000 176.311 176.300 0.018 0.000 2.045 -4 D CA 0.000 54.008 54.000 0.014 0.000 0.868 -4 D CB 0.000 40.805 40.800 0.008 0.000 0.688 -3 D N 1.345 121.753 120.400 0.014 0.000 2.116 -3 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 -3 D C 1.073 177.397 176.300 0.041 0.000 0.998 -3 D CA 1.393 55.401 54.000 0.013 0.000 0.836 -3 D CB -0.433 40.366 40.800 -0.002 0.000 0.951 -3 D HN 0.258 nan 8.370 nan 0.000 0.449 -2 D N 0.728 121.155 120.400 0.047 0.000 2.144 -2 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 -2 D C 2.085 178.429 176.300 0.072 0.000 0.978 -2 D CA 0.791 54.835 54.000 0.074 0.000 0.833 -2 D CB -0.080 40.751 40.800 0.051 0.000 0.961 -2 D HN 0.371 nan 8.370 nan 0.000 0.470 -1 K N 0.149 120.578 120.400 0.047 0.000 2.148 -1 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 -1 K C 2.109 178.735 176.600 0.043 0.000 1.050 -1 K CA 0.282 56.591 56.287 0.037 0.000 0.942 -1 K CB -0.093 32.422 32.500 0.025 0.000 0.724 -1 K HN 0.058 nan 8.250 nan 0.000 0.446 0 L N 0.322 121.578 121.223 0.054 0.000 2.093 0 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 0 L C 2.210 179.145 176.870 0.109 0.000 1.085 0 L CA 1.736 56.611 54.840 0.060 0.000 0.755 0 L CB -0.270 41.816 42.059 0.045 0.000 0.904 0 L HN 0.190 nan 8.230 nan 0.000 0.435 1 H N -1.629 117.438 119.070 -0.005 0.000 2.535 1 H HA 0.042 4.598 4.556 -0.000 0.000 0.273 1 H C 2.336 177.662 175.328 -0.003 0.000 0.983 1 H CA 0.825 56.869 56.048 -0.006 0.000 1.238 1 H CB 0.154 29.913 29.762 -0.005 0.000 1.412 1 H HN 0.520 nan 8.280 nan 0.000 0.562 2 S N -0.863 114.837 115.700 -0.000 0.000 2.387 2 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 2 S C 2.000 176.569 174.600 -0.051 0.000 1.026 2 S CA 0.836 59.007 58.200 -0.049 0.000 0.972 2 S CB -0.063 63.133 63.200 -0.007 0.000 0.814 2 S HN 0.485 nan 8.310 nan 0.000 0.477 3 Q N 0.908 120.696 119.800 -0.019 0.000 2.079 3 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 3 Q C 2.573 178.549 176.000 -0.040 0.000 0.974 3 Q CA 1.446 57.234 55.803 -0.024 0.000 0.840 3 Q CB -0.503 28.235 28.738 -0.001 0.000 0.898 3 Q HN 0.787 nan 8.270 nan 0.000 0.430 4 A N 1.166 123.977 122.820 -0.014 0.000 1.930 4 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 4 A C 1.733 179.274 177.584 -0.072 0.000 1.175 4 A CA 1.431 53.465 52.037 -0.005 0.000 0.627 4 A CB -0.440 18.630 19.000 0.117 0.000 0.815 4 A HN 0.307 nan 8.150 nan 0.000 0.443 5 N N -0.267 118.347 118.700 -0.143 0.000 2.188 5 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 5 N C 1.589 177.004 175.510 -0.158 0.000 1.018 5 N CA 1.416 54.387 53.050 -0.132 0.000 0.858 5 N CB -0.436 37.950 38.487 -0.168 0.000 0.989 5 N HN 0.440 nan 8.380 nan 0.000 0.426 6 L N 0.740 121.850 121.223 -0.188 0.000 2.044 6 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 6 L C 2.186 178.854 176.870 -0.337 0.000 1.075 6 L CA 1.310 55.974 54.840 -0.293 0.000 0.747 6 L CB -0.568 41.376 42.059 -0.192 0.000 0.903 6 L HN 0.024 nan 8.230 nan 0.000 0.435 7 M N -0.911 118.567 119.600 -0.204 0.000 2.108 7 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 7 M C 2.486 178.669 176.300 -0.195 0.000 1.066 7 M CA 1.821 57.018 55.300 -0.171 0.000 1.107 7 M CB -0.229 32.318 32.600 -0.088 0.000 1.356 7 M HN 0.186 nan 8.290 nan 0.000 0.406 8 R N -0.019 120.385 120.500 -0.160 0.000 2.075 8 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 8 R C 2.052 178.218 176.300 -0.222 0.000 1.126 8 R CA 1.196 57.233 56.100 -0.105 0.000 0.963 8 R CB -0.324 29.980 30.300 0.006 0.000 0.858 8 R HN 0.275 nan 8.270 nan 0.000 0.435 9 L N 1.472 122.411 121.223 -0.475 0.000 2.017 9 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 9 L C 1.651 177.951 176.870 -0.949 0.000 1.073 9 L CA 1.907 56.117 54.840 -1.052 0.000 0.745 9 L CB -0.357 40.840 42.059 -1.437 0.000 0.894 9 L HN 0.042 nan 8.230 nan 0.000 0.432 10 K N -0.812 119.077 120.400 -0.852 0.000 2.026 10 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 10 K C 2.078 178.300 176.600 -0.630 0.000 1.048 10 K CA 1.608 57.352 56.287 -0.905 0.000 0.929 10 K CB -0.281 31.901 32.500 -0.531 0.000 0.713 10 K HN 0.340 nan 8.250 nan 0.000 0.439 11 S N 1.586 117.095 115.700 -0.318 0.000 2.351 11 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 11 S C 1.471 175.970 174.600 -0.167 0.000 1.035 11 S CA 1.798 59.910 58.200 -0.147 0.000 1.031 11 S CB -0.471 62.679 63.200 -0.084 0.000 0.928 11 S HN 0.270 nan 8.310 nan 0.000 0.433 12 D N 1.226 121.505 120.400 -0.201 0.000 2.172 12 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 12 D C 1.783 177.982 176.300 -0.168 0.000 0.999 12 D CA 0.882 54.802 54.000 -0.134 0.000 0.856 12 D CB -0.311 40.441 40.800 -0.080 0.000 0.934 12 D HN 0.307 nan 8.370 nan 0.000 0.453 13 L N -1.219 119.782 121.223 -0.370 0.000 2.127 13 L HA 0.022 4.362 4.340 -0.000 0.000 0.203 13 L C 2.131 178.932 176.870 -0.114 0.000 1.080 13 L CA 0.584 55.223 54.840 -0.335 0.000 0.768 13 L CB -0.151 41.531 42.059 -0.629 0.000 0.924 13 L HN 0.029 nan 8.230 nan 0.000 0.444 14 F N -0.655 119.283 119.950 -0.021 0.000 2.262 14 F HA -0.026 4.500 4.527 -0.000 0.000 0.292 14 F C 2.218 178.029 175.800 0.018 0.000 1.081 14 F CA 0.017 58.026 58.000 0.014 0.000 1.355 14 F CB -0.119 38.883 39.000 0.002 0.000 1.069 14 F HN 0.102 nan 8.300 nan 0.000 0.506 15 N N 0.670 119.464 118.700 0.157 0.000 2.132 15 N HA -0.036 4.704 4.740 -0.000 0.000 0.187 15 N C 1.698 177.252 175.510 0.073 0.000 1.038 15 N CA 0.802 53.910 53.050 0.098 0.000 0.846 15 N CB -0.628 37.893 38.487 0.058 0.000 1.012 15 N HN 0.062 nan 8.380 nan 0.000 0.429 16 R N 0.232 120.760 120.500 0.048 0.000 2.140 16 R HA -0.010 4.330 4.340 -0.000 0.000 0.250 16 R C 0.476 176.809 176.300 0.055 0.000 1.150 16 R CA 1.029 57.155 56.100 0.042 0.000 0.966 16 R CB -0.168 30.151 30.300 0.032 0.000 0.869 16 R HN 0.099 nan 8.270 nan 0.000 0.445 17 S N -0.823 114.920 115.700 0.073 0.000 2.726 17 S HA 0.433 4.903 4.470 -0.000 0.000 0.308 17 S C -2.504 172.153 174.600 0.095 0.000 1.115 17 S CA -1.405 56.842 58.200 0.079 0.000 0.965 17 S CB 1.902 65.152 63.200 0.084 0.000 1.145 17 S HN 0.015 nan 8.310 nan 0.000 0.532 18 P HA 0.208 nan 4.420 nan 0.000 0.279 18 P C -0.575 176.797 177.300 0.119 0.000 1.239 18 P CA -0.408 62.745 63.100 0.089 0.000 0.789 18 P CB 0.316 32.056 31.700 0.067 0.000 0.933 19 M N 3.434 123.113 119.600 0.132 0.000 2.234 19 M HA -0.063 4.417 4.480 -0.000 0.000 0.326 19 M C -0.075 176.338 176.300 0.189 0.000 1.077 19 M CA -0.067 55.342 55.300 0.181 0.000 1.052 19 M CB -0.055 32.645 32.600 0.166 0.000 1.607 19 M HN 0.349 nan 8.290 nan 0.000 0.445 20 Y N 7.765 128.115 120.300 0.082 0.000 2.916 20 Y HA 0.012 4.562 4.550 -0.000 0.000 0.344 20 Y C -1.687 174.193 175.900 -0.034 0.000 1.282 20 Y CA -1.062 57.035 58.100 -0.006 0.000 1.604 20 Y CB 0.114 38.553 38.460 -0.034 0.000 1.207 20 Y HN 0.484 nan 8.280 nan 0.000 0.561 21 P HA 0.217 nan 4.420 nan 0.000 0.253 21 P C 0.168 177.132 177.300 -0.560 0.000 1.260 21 P CA 1.069 63.976 63.100 -0.322 0.000 0.800 21 P CB -0.005 31.577 31.700 -0.197 0.000 1.162 22 G N 1.271 109.199 108.800 -1.453 0.000 2.663 22 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 22 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 22 G C -3.198 170.998 174.900 -1.173 0.000 1.288 22 G CA -0.907 43.283 45.100 -1.517 0.000 0.836 22 G HN 0.012 nan 8.290 nan 0.000 0.584 23 P HA 0.428 nan 4.420 nan 0.000 0.272 23 P C 0.318 177.465 177.300 -0.256 0.000 1.223 23 P CA 0.603 63.436 63.100 -0.446 0.000 0.784 23 P CB 1.106 32.523 31.700 -0.471 0.000 0.923 24 T N -2.638 111.840 114.554 -0.126 0.000 2.887 24 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 24 T C 1.209 175.904 174.700 -0.008 0.000 1.087 24 T CA -0.911 61.170 62.100 -0.031 0.000 1.009 24 T CB 1.615 70.463 68.868 -0.033 0.000 1.203 24 T HN 0.408 nan 8.240 nan 0.000 0.518 25 K N 0.276 120.689 120.400 0.021 0.000 2.211 25 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 25 K C 0.667 177.235 176.600 -0.053 0.000 1.047 25 K CA 1.656 57.941 56.287 -0.005 0.000 0.935 25 K CB -0.355 32.127 32.500 -0.030 0.000 0.728 25 K HN 0.452 nan 8.250 nan 0.000 0.452 26 D N 1.099 121.474 120.400 -0.042 0.000 2.249 26 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 26 D C -0.069 176.214 176.300 -0.028 0.000 0.962 26 D CA 1.080 55.055 54.000 -0.042 0.000 0.860 26 D CB 0.061 40.841 40.800 -0.033 0.000 0.955 26 D HN 0.374 nan 8.370 nan 0.000 0.505 27 D N 0.409 120.795 120.400 -0.024 0.000 2.613 27 D HA 0.154 4.794 4.640 -0.000 0.000 0.312 27 D C -2.609 173.679 176.300 -0.019 0.000 1.202 27 D CA -1.860 52.134 54.000 -0.011 0.000 0.825 27 D CB 1.210 42.013 40.800 0.006 0.000 1.113 27 D HN -0.102 nan 8.370 nan 0.000 0.502 28 P HA 0.269 nan 4.420 nan 0.000 0.276 28 P C -0.966 176.326 177.300 -0.013 0.000 1.252 28 P CA -0.756 62.332 63.100 -0.020 0.000 0.802 28 P CB 1.586 33.294 31.700 0.014 0.000 1.035 29 L N 0.863 122.072 121.223 -0.023 0.000 2.386 29 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 29 L C -0.588 176.307 176.870 0.041 0.000 0.993 29 L CA -0.098 54.743 54.840 0.002 0.000 0.819 29 L CB 2.011 44.043 42.059 -0.045 0.000 1.294 29 L HN 0.248 nan 8.230 nan 0.000 0.414 30 T N 3.979 118.578 114.554 0.075 0.000 2.749 30 T HA 0.558 4.908 4.350 -0.000 0.000 0.287 30 T C -0.497 174.290 174.700 0.146 0.000 0.970 30 T CA -0.308 61.846 62.100 0.091 0.000 0.980 30 T CB 1.047 69.959 68.868 0.073 0.000 0.924 30 T HN 0.334 nan 8.240 nan 0.000 0.456 31 V N 4.240 124.240 119.914 0.144 0.000 2.427 31 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 31 V C 0.466 176.644 176.094 0.141 0.000 1.034 31 V CA -0.704 61.713 62.300 0.195 0.000 0.893 31 V CB 1.745 33.663 31.823 0.158 0.000 0.982 31 V HN 0.929 nan 8.190 nan 0.000 0.452 32 T N 6.694 121.335 114.554 0.145 0.000 2.767 32 T HA 0.640 4.990 4.350 -0.000 0.000 0.284 32 T C -0.305 174.419 174.700 0.040 0.000 0.973 32 T CA -0.262 61.883 62.100 0.076 0.000 0.996 32 T CB 0.791 69.692 68.868 0.054 0.000 0.927 32 T HN 0.326 nan 8.240 nan 0.000 0.456 33 L N 2.243 123.460 121.223 -0.010 0.000 2.331 33 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 33 L C 0.528 177.307 176.870 -0.152 0.000 1.022 33 L CA -0.772 53.995 54.840 -0.121 0.000 0.812 33 L CB 1.923 43.904 42.059 -0.129 0.000 1.257 33 L HN 0.835 nan 8.230 nan 0.000 0.435 34 G N 1.576 110.187 108.800 -0.316 0.000 2.728 34 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 34 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 34 G C -1.628 173.045 174.900 -0.378 0.000 1.398 34 G CA -0.359 44.611 45.100 -0.216 0.000 1.183 34 G HN 0.202 nan 8.290 nan 0.000 0.578 35 F N 1.123 120.985 119.950 -0.147 0.000 2.404 35 F HA 0.572 5.099 4.527 -0.000 0.000 0.339 35 F C 0.782 176.530 175.800 -0.086 0.000 1.105 35 F CA -0.376 57.523 58.000 -0.169 0.000 1.087 35 F CB 2.687 41.492 39.000 -0.324 0.000 1.143 35 F HN 0.217 nan 8.300 nan 0.000 0.491 36 T N 5.092 119.705 114.554 0.098 0.000 2.893 36 T HA 0.310 4.660 4.350 -0.000 0.000 0.324 36 T C -0.747 173.922 174.700 -0.051 0.000 1.082 36 T CA -0.424 61.680 62.100 0.007 0.000 0.983 36 T CB 0.385 69.234 68.868 -0.033 0.000 1.005 36 T HN 0.293 nan 8.240 nan 0.000 0.475 37 L N 3.917 125.171 121.223 0.051 0.000 2.319 37 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 37 L C 1.085 178.035 176.870 0.134 0.000 1.099 37 L CA 0.539 55.457 54.840 0.130 0.000 0.828 37 L CB 0.799 42.953 42.059 0.159 0.000 1.150 37 L HN 0.608 nan 8.230 nan 0.000 0.442 38 Q N 1.778 121.582 119.800 0.007 0.000 2.387 38 Q HA 0.200 4.540 4.340 -0.000 0.000 0.208 38 Q C -0.449 175.326 176.000 -0.375 0.000 0.935 38 Q CA 0.412 56.122 55.803 -0.155 0.000 0.891 38 Q CB 0.735 29.345 28.738 -0.214 0.000 1.007 38 Q HN 0.684 nan 8.270 nan 0.000 0.548 39 D N -0.972 119.311 120.400 -0.195 0.000 2.717 39 D HA 0.311 4.951 4.640 -0.000 0.000 0.223 39 D C -1.598 174.739 176.300 0.062 0.000 1.240 39 D CA -0.460 53.399 54.000 -0.235 0.000 0.801 39 D CB 1.716 42.428 40.800 -0.147 0.000 1.556 39 D HN -0.042 nan 8.370 nan 0.000 0.462 40 I N 3.451 124.123 120.570 0.171 0.000 2.306 40 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 40 I C 1.359 177.585 176.117 0.181 0.000 1.036 40 I CA -0.564 60.792 61.300 0.094 0.000 1.221 40 I CB 1.612 39.552 38.000 -0.101 0.000 1.385 40 I HN 0.240 nan 8.210 nan 0.000 0.472 41 V N 5.197 125.177 119.914 0.110 0.000 2.591 41 V HA 0.022 4.142 4.120 -0.000 0.000 0.249 41 V C 0.851 177.060 176.094 0.191 0.000 1.053 41 V CA 1.314 63.693 62.300 0.132 0.000 1.068 41 V CB -0.368 31.490 31.823 0.059 0.000 0.689 41 V HN 0.660 nan 8.190 nan 0.000 0.462 42 K N -0.433 120.043 120.400 0.126 0.000 2.557 42 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 42 K C -1.844 174.753 176.600 -0.004 0.000 0.933 42 K CA -0.180 56.178 56.287 0.118 0.000 0.820 42 K CB 2.267 34.806 32.500 0.066 0.000 1.330 42 K HN 0.086 nan 8.250 nan 0.000 0.432 43 A N 3.281 126.125 122.820 0.040 0.000 2.466 43 A HA 0.273 4.593 4.320 -0.000 0.000 0.291 43 A C -1.301 176.301 177.584 0.028 0.000 1.234 43 A CA -0.604 51.416 52.037 -0.028 0.000 0.752 43 A CB 0.812 19.772 19.000 -0.066 0.000 1.153 43 A HN 0.604 nan 8.150 nan 0.000 0.458 44 D N 2.738 123.131 120.400 -0.013 0.000 2.396 44 D HA 0.225 4.865 4.640 -0.000 0.000 0.225 44 D C 1.185 177.480 176.300 -0.009 0.000 1.121 44 D CA 0.383 54.382 54.000 -0.001 0.000 0.853 44 D CB 1.148 41.941 40.800 -0.013 0.000 1.043 44 D HN 0.459 nan 8.370 nan 0.000 0.500 45 S N 1.238 116.943 115.700 0.008 0.000 2.593 45 S HA -0.088 4.382 4.470 -0.000 0.000 0.217 45 S C 1.661 176.260 174.600 -0.001 0.000 0.966 45 S CA 0.246 58.447 58.200 0.002 0.000 0.914 45 S CB 0.219 63.425 63.200 0.012 0.000 0.776 45 S HN 0.307 nan 8.310 nan 0.000 0.523 46 S N 1.908 117.608 115.700 -0.000 0.000 2.470 46 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 46 S C 1.722 176.318 174.600 -0.007 0.000 1.024 46 S CA 0.965 59.164 58.200 -0.001 0.000 0.931 46 S CB -0.450 62.752 63.200 0.003 0.000 0.791 46 S HN 0.724 nan 8.310 nan 0.000 0.513 47 T N -2.108 112.438 114.554 -0.013 0.000 3.003 47 T HA 0.311 4.661 4.350 -0.000 0.000 0.261 47 T C 0.141 174.823 174.700 -0.029 0.000 1.003 47 T CA -0.023 62.066 62.100 -0.018 0.000 0.917 47 T CB -0.378 68.479 68.868 -0.018 0.000 1.084 47 T HN 0.256 nan 8.240 nan 0.000 0.522 48 N N 2.313 120.991 118.700 -0.036 0.000 2.708 48 N HA -0.123 4.617 4.740 -0.000 0.000 0.255 48 N C -1.055 174.397 175.510 -0.097 0.000 1.046 48 N CA 0.800 53.816 53.050 -0.056 0.000 0.715 48 N CB -1.261 37.202 38.487 -0.040 0.000 0.895 48 N HN 0.768 nan 8.380 nan 0.000 0.545 49 E N -0.662 119.468 120.200 -0.116 0.000 2.248 49 E HA 0.645 4.995 4.350 -0.000 0.000 0.267 49 E C -0.516 175.940 176.600 -0.241 0.000 0.877 49 E CA -0.899 55.393 56.400 -0.181 0.000 0.759 49 E CB 2.358 31.995 29.700 -0.105 0.000 1.182 49 E HN -0.040 nan 8.360 nan 0.000 0.418 50 V N 2.271 121.912 119.914 -0.455 0.000 2.680 50 V HA 0.309 4.429 4.120 -0.000 0.000 0.309 50 V C -0.996 174.928 176.094 -0.282 0.000 1.052 50 V CA -0.875 61.175 62.300 -0.416 0.000 0.908 50 V CB 2.153 33.647 31.823 -0.549 0.000 1.001 50 V HN 0.638 nan 8.190 nan 0.000 0.431 51 D N 3.840 124.182 120.400 -0.096 0.000 2.308 51 D HA 0.689 5.329 4.640 -0.000 0.000 0.242 51 D C -0.657 175.697 176.300 0.089 0.000 1.059 51 D CA -0.073 53.950 54.000 0.039 0.000 0.830 51 D CB 1.742 42.557 40.800 0.025 0.000 1.161 51 D HN 0.291 nan 8.370 nan 0.000 0.494 52 L N 0.877 122.222 121.223 0.203 0.000 2.341 52 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 52 L C -0.582 176.374 176.870 0.143 0.000 1.009 52 L CA -1.300 53.669 54.840 0.215 0.000 0.819 52 L CB 2.027 44.305 42.059 0.365 0.000 1.323 52 L HN -0.019 nan 8.230 nan 0.000 0.425 53 V N 1.883 121.847 119.914 0.084 0.000 2.487 53 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 53 V C -1.050 175.044 176.094 0.001 0.000 1.028 53 V CA -0.519 61.745 62.300 -0.060 0.000 0.860 53 V CB 1.348 33.127 31.823 -0.075 0.000 0.991 53 V HN 0.703 nan 8.190 nan 0.000 0.427 54 Y N 2.792 123.089 120.300 -0.004 0.000 2.670 54 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 54 Y C -1.514 174.392 175.900 0.011 0.000 1.185 54 Y CA -2.080 55.977 58.100 -0.072 0.000 1.053 54 Y CB 1.149 39.647 38.460 0.062 0.000 1.298 54 Y HN 0.500 nan 8.280 nan 0.000 0.459 55 Y N 0.224 120.658 120.300 0.223 0.000 2.420 55 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 55 Y C -0.127 175.822 175.900 0.082 0.000 1.094 55 Y CA -1.174 56.973 58.100 0.078 0.000 1.126 55 Y CB 2.058 40.506 38.460 -0.021 0.000 1.217 55 Y HN 0.653 nan 8.280 nan 0.000 0.462 56 E N 2.896 123.138 120.200 0.071 0.000 2.207 56 E HA 0.099 4.449 4.350 -0.000 0.000 0.250 56 E C -1.257 175.175 176.600 -0.281 0.000 0.890 56 E CA -0.618 55.582 56.400 -0.333 0.000 0.749 56 E CB 1.048 30.545 29.700 -0.338 0.000 1.193 56 E HN 0.651 nan 8.360 nan 0.000 0.423 57 Q N 3.570 123.215 119.800 -0.258 0.000 2.295 57 Q HA 0.110 4.450 4.340 -0.000 0.000 0.259 57 Q C -0.900 175.022 176.000 -0.130 0.000 0.976 57 Q CA 0.123 55.832 55.803 -0.156 0.000 0.923 57 Q CB 0.853 29.531 28.738 -0.100 0.000 1.185 57 Q HN 0.553 nan 8.270 nan 0.000 0.410 58 Q N 3.440 123.232 119.800 -0.012 0.000 2.337 58 Q HA 0.580 4.920 4.340 -0.000 0.000 0.266 58 Q C -1.008 175.124 176.000 0.220 0.000 1.023 58 Q CA -0.593 55.310 55.803 0.166 0.000 0.829 58 Q CB 2.441 31.399 28.738 0.366 0.000 1.306 58 Q HN 0.422 nan 8.270 nan 0.000 0.449 59 R N 1.621 122.282 120.500 0.268 0.000 2.604 59 R HA 0.603 4.943 4.340 -0.000 0.000 0.281 59 R C -1.675 174.832 176.300 0.345 0.000 1.020 59 R CA -0.601 55.568 56.100 0.116 0.000 0.899 59 R CB 1.714 32.016 30.300 0.002 0.000 1.205 59 R HN 0.774 nan 8.270 nan 0.000 0.450 60 W N 0.879 122.202 121.300 0.039 0.000 2.959 60 W HA 0.569 5.228 4.660 -0.000 0.000 0.358 60 W C -1.848 174.670 176.519 -0.003 0.000 1.228 60 W CA -0.983 56.385 57.345 0.040 0.000 1.183 60 W CB 1.076 30.604 29.460 0.113 0.000 1.467 60 W HN 0.151 nan 8.180 nan 0.000 0.578 61 K N 1.726 122.233 120.400 0.178 0.000 2.427 61 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 61 K C -1.760 174.860 176.600 0.033 0.000 0.931 61 K CA -0.790 55.504 56.287 0.012 0.000 0.793 61 K CB 1.784 34.271 32.500 -0.023 0.000 1.211 61 K HN 0.702 nan 8.250 nan 0.000 0.426 62 L N 3.626 124.828 121.223 -0.035 0.000 2.409 62 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 62 L C 0.825 177.653 176.870 -0.071 0.000 0.980 62 L CA -0.886 53.887 54.840 -0.112 0.000 0.826 62 L CB 1.786 43.731 42.059 -0.191 0.000 1.268 62 L HN 0.620 nan 8.230 nan 0.000 0.407 63 N N 0.450 119.112 118.700 -0.064 0.000 2.289 63 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 63 N C 1.529 177.046 175.510 0.012 0.000 1.016 63 N CA 1.290 54.328 53.050 -0.020 0.000 0.872 63 N CB 0.005 38.486 38.487 -0.010 0.000 0.973 63 N HN 0.601 nan 8.380 nan 0.000 0.433 64 S N 0.484 116.182 115.700 -0.003 0.000 2.442 64 S HA -0.004 4.466 4.470 -0.000 0.000 0.236 64 S C 1.650 176.306 174.600 0.094 0.000 1.007 64 S CA 0.612 58.841 58.200 0.049 0.000 0.965 64 S CB -0.080 63.150 63.200 0.049 0.000 0.773 64 S HN 0.286 nan 8.310 nan 0.000 0.504 65 L N 0.097 121.377 121.223 0.095 0.000 2.769 65 L HA 0.389 4.729 4.340 -0.000 0.000 0.240 65 L C 0.287 177.304 176.870 0.244 0.000 1.163 65 L CA -0.171 54.777 54.840 0.180 0.000 0.962 65 L CB -0.135 42.021 42.059 0.163 0.000 1.258 65 L HN 0.237 nan 8.230 nan 0.000 0.513 66 M N 0.250 119.948 119.600 0.163 0.000 2.255 66 M HA 0.290 4.769 4.480 -0.000 0.000 0.336 66 M C -0.721 175.774 176.300 0.326 0.000 1.135 66 M CA 0.085 55.463 55.300 0.131 0.000 1.145 66 M CB 1.062 33.686 32.600 0.040 0.000 1.473 66 M HN 0.162 nan 8.290 nan 0.000 0.462 67 W N 1.071 122.429 121.300 0.097 0.000 3.059 67 W HA 0.465 5.126 4.660 0.000 0.000 0.329 67 W C -2.142 174.483 176.519 0.176 0.000 1.246 67 W CA -0.986 56.441 57.345 0.137 0.000 1.190 67 W CB 0.446 29.956 29.460 0.083 0.000 1.423 67 W HN 0.405 nan 8.180 nan 0.000 0.571 68 D N 2.510 123.145 120.400 0.393 0.000 2.359 68 D HA 0.372 5.012 4.640 -0.000 0.000 0.230 68 D C -1.482 175.018 176.300 0.333 0.000 1.118 68 D CA -2.515 51.600 54.000 0.191 0.000 0.844 68 D CB 1.936 42.822 40.800 0.144 0.000 1.059 68 D HN 0.071 nan 8.370 nan 0.000 0.493 69 P HA -0.144 nan 4.420 nan 0.000 0.219 69 P C 1.071 178.463 177.300 0.153 0.000 1.144 69 P CA 0.761 63.964 63.100 0.172 0.000 0.806 69 P CB 0.324 31.925 31.700 -0.166 0.000 0.771 70 N N -0.437 118.304 118.700 0.070 0.000 2.244 70 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 70 N C 1.403 176.907 175.510 -0.011 0.000 1.016 70 N CA 1.050 54.114 53.050 0.022 0.000 0.866 70 N CB -0.185 38.300 38.487 -0.004 0.000 0.980 70 N HN 0.321 nan 8.380 nan 0.000 0.430 71 E N -0.951 119.231 120.200 -0.030 0.000 2.427 71 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 71 E C -0.127 176.150 176.600 -0.539 0.000 1.028 71 E CA 0.529 56.753 56.400 -0.293 0.000 0.864 71 E CB 0.176 29.636 29.700 -0.400 0.000 0.813 71 E HN 0.401 nan 8.360 nan 0.000 0.514 72 Y N -0.663 119.647 120.300 0.017 0.000 2.629 72 Y HA 0.316 4.866 4.550 -0.000 0.000 0.282 72 Y C 0.861 176.723 175.900 -0.064 0.000 0.994 72 Y CA -0.273 57.788 58.100 -0.065 0.000 1.126 72 Y CB 1.200 39.580 38.460 -0.134 0.000 1.187 72 Y HN 0.015 nan 8.280 nan 0.000 0.600 73 G N 1.372 110.185 108.800 0.021 0.000 2.160 73 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.251 73 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.251 73 G C 0.600 175.520 174.900 0.035 0.000 1.008 73 G CA 0.622 45.714 45.100 -0.013 0.000 0.724 73 G HN 0.619 nan 8.290 nan 0.000 0.514 74 N N -1.892 116.852 118.700 0.073 0.000 2.850 74 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 74 N C 0.402 175.977 175.510 0.109 0.000 1.060 74 N CA 1.226 54.315 53.050 0.065 0.000 0.825 74 N CB -1.482 37.020 38.487 0.026 0.000 1.132 74 N HN 0.830 nan 8.380 nan 0.000 0.564 75 I N 0.989 121.673 120.570 0.191 0.000 2.581 75 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 75 I C 1.582 177.971 176.117 0.453 0.000 1.129 75 I CA 0.937 62.396 61.300 0.264 0.000 1.397 75 I CB 0.582 38.699 38.000 0.195 0.000 1.399 75 I HN 0.294 nan 8.210 nan 0.000 0.537 76 T N 0.334 115.078 114.554 0.318 0.000 3.022 76 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 76 T C -0.164 174.765 174.700 0.381 0.000 1.060 76 T CA -0.253 61.990 62.100 0.238 0.000 1.013 76 T CB -0.133 68.787 68.868 0.085 0.000 0.982 76 T HN 0.723 nan 8.240 nan 0.000 0.508 77 D N 0.662 121.350 120.400 0.480 0.000 2.671 77 D HA 0.546 5.186 4.640 -0.000 0.000 0.273 77 D C -0.949 175.613 176.300 0.438 0.000 1.264 77 D CA -1.171 53.092 54.000 0.437 0.000 0.788 77 D CB 0.541 41.425 40.800 0.142 0.000 1.324 77 D HN 0.274 nan 8.370 nan 0.000 0.424 78 F N -2.700 117.356 119.950 0.176 0.000 2.711 78 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 78 F C -1.215 174.617 175.800 0.054 0.000 1.141 78 F CA -1.329 56.708 58.000 0.061 0.000 0.941 78 F CB 1.327 40.305 39.000 -0.037 0.000 1.349 78 F HN 0.212 nan 8.300 nan 0.000 0.464 79 R N 0.643 121.268 120.500 0.207 0.000 2.407 79 R HA 0.741 5.081 4.340 -0.000 0.000 0.303 79 R C -0.954 175.498 176.300 0.252 0.000 0.981 79 R CA -0.565 55.598 56.100 0.105 0.000 0.905 79 R CB 1.771 32.120 30.300 0.081 0.000 1.099 79 R HN 0.893 nan 8.270 nan 0.000 0.459 80 T N 0.374 115.020 114.554 0.153 0.000 2.923 80 T HA 0.265 4.615 4.350 -0.000 0.000 0.311 80 T C -0.859 173.867 174.700 0.044 0.000 1.183 80 T CA -0.589 61.625 62.100 0.190 0.000 1.020 80 T CB 1.102 70.214 68.868 0.407 0.000 1.165 80 T HN 0.565 nan 8.240 nan 0.000 0.482 81 S N 2.625 118.332 115.700 0.013 0.000 2.573 81 S HA 0.243 4.713 4.470 -0.000 0.000 0.297 81 S C 1.686 176.216 174.600 -0.115 0.000 1.280 81 S CA 0.316 58.489 58.200 -0.045 0.000 1.061 81 S CB 0.200 63.373 63.200 -0.044 0.000 0.812 81 S HN 0.992 nan 8.310 nan 0.000 0.500 82 A N 4.276 126.986 122.820 -0.183 0.000 2.216 82 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 82 A C 2.205 179.669 177.584 -0.201 0.000 1.160 82 A CA 1.363 53.218 52.037 -0.305 0.000 0.725 82 A CB -1.004 17.639 19.000 -0.594 0.000 0.784 82 A HN 1.289 nan 8.150 nan 0.000 0.472 83 A N -0.258 122.475 122.820 -0.145 0.000 2.067 83 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 83 A C 1.537 179.035 177.584 -0.143 0.000 1.156 83 A CA 1.283 53.251 52.037 -0.116 0.000 0.683 83 A CB -0.224 18.726 19.000 -0.085 0.000 0.808 83 A HN 0.397 nan 8.150 nan 0.000 0.455 84 D N 0.037 120.306 120.400 -0.218 0.000 2.269 84 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 84 D C 0.950 177.033 176.300 -0.363 0.000 0.963 84 D CA 1.045 54.795 54.000 -0.416 0.000 0.864 84 D CB -0.066 40.319 40.800 -0.692 0.000 0.936 84 D HN 0.721 nan 8.370 nan 0.000 0.505 85 I N -4.588 115.900 120.570 -0.137 0.000 3.067 85 I HA 0.502 4.672 4.170 -0.000 0.000 0.312 85 I C -0.590 175.637 176.117 0.184 0.000 1.073 85 I CA -1.471 59.879 61.300 0.083 0.000 1.016 85 I CB 1.651 39.761 38.000 0.184 0.000 1.227 85 I HN -0.241 nan 8.210 nan 0.000 0.456 86 W N 3.247 124.644 121.300 0.162 0.000 2.218 86 W HA 0.567 5.227 4.660 0.000 0.000 0.326 86 W C -0.448 176.140 176.519 0.116 0.000 1.276 86 W CA 0.580 58.020 57.345 0.158 0.000 1.210 86 W CB 1.027 30.672 29.460 0.309 0.000 1.143 86 W HN 0.779 nan 8.180 nan 0.000 0.563 87 T N 4.241 118.232 114.554 -0.939 0.000 2.909 87 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 87 T C -2.696 170.984 174.700 -1.701 0.000 1.073 87 T CA -2.106 59.368 62.100 -1.044 0.000 0.999 87 T CB 1.652 70.263 68.868 -0.427 0.000 1.098 87 T HN 0.320 nan 8.240 nan 0.000 0.477 88 P HA 0.214 nan 4.420 nan 0.000 0.271 88 P C -0.333 176.777 177.300 -0.317 0.000 1.216 88 P CA -0.124 62.506 63.100 -0.783 0.000 0.776 88 P CB 0.534 31.961 31.700 -0.455 0.000 0.881 89 D N 2.924 123.269 120.400 -0.091 0.000 3.085 89 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 89 D C 0.170 176.561 176.300 0.152 0.000 1.232 89 D CA -0.346 53.684 54.000 0.050 0.000 0.913 89 D CB -0.445 40.440 40.800 0.142 0.000 1.108 89 D HN 0.068 nan 8.370 nan 0.000 0.468 90 I N 1.435 122.075 120.570 0.117 0.000 2.517 90 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 90 I C 0.561 176.809 176.117 0.218 0.000 1.106 90 I CA 0.192 61.599 61.300 0.179 0.000 1.402 90 I CB 0.068 38.153 38.000 0.142 0.000 1.399 90 I HN 0.014 nan 8.210 nan 0.000 0.535 91 T N 5.230 119.935 114.554 0.251 0.000 2.876 91 T HA 0.640 4.990 4.350 -0.000 0.000 0.289 91 T C 0.110 174.847 174.700 0.061 0.000 1.014 91 T CA -0.629 61.600 62.100 0.216 0.000 0.986 91 T CB 2.012 71.054 68.868 0.290 0.000 1.021 91 T HN 0.682 nan 8.240 nan 0.000 0.458 92 A N 1.486 124.261 122.820 -0.074 0.000 2.440 92 A HA 0.435 4.755 4.320 -0.000 0.000 0.251 92 A C -0.071 177.479 177.584 -0.056 0.000 1.089 92 A CA -0.071 51.659 52.037 -0.512 0.000 0.779 92 A CB -0.071 18.639 19.000 -0.483 0.000 1.022 92 A HN 0.897 nan 8.150 nan 0.000 0.492 93 Y N 1.010 121.199 120.300 -0.184 0.000 2.457 93 Y HA 0.135 4.684 4.550 -0.000 0.000 0.263 93 Y C 1.517 177.433 175.900 0.027 0.000 1.164 93 Y CA 0.254 58.375 58.100 0.036 0.000 1.274 93 Y CB 0.078 38.559 38.460 0.034 0.000 1.097 93 Y HN 0.727 nan 8.280 nan 0.000 0.523 94 S N -1.815 113.950 115.700 0.107 0.000 3.025 94 S HA 0.177 4.647 4.470 -0.000 0.000 0.251 94 S C 0.148 174.822 174.600 0.123 0.000 0.954 94 S CA -0.499 57.769 58.200 0.113 0.000 1.092 94 S CB -0.669 62.605 63.200 0.123 0.000 1.079 94 S HN 0.128 nan 8.310 nan 0.000 0.543 95 S N 1.531 117.280 115.700 0.081 0.000 2.573 95 S HA 0.309 4.779 4.470 -0.000 0.000 0.277 95 S C 1.069 175.714 174.600 0.075 0.000 1.346 95 S CA 0.444 58.704 58.200 0.099 0.000 1.034 95 S CB 0.764 63.995 63.200 0.052 0.000 0.879 95 S HN 0.681 nan 8.310 nan 0.000 0.528 96 T N -0.949 113.647 114.554 0.070 0.000 3.010 96 T HA 0.368 4.718 4.350 -0.000 0.000 0.257 96 T C 0.436 175.148 174.700 0.020 0.000 1.020 96 T CA -0.527 61.594 62.100 0.034 0.000 0.938 96 T CB -0.179 68.701 68.868 0.019 0.000 1.049 96 T HN 0.711 nan 8.240 nan 0.000 0.522 97 R N 0.876 121.392 120.500 0.026 0.000 2.739 97 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 97 R C -3.263 173.044 176.300 0.011 0.000 1.010 97 R CA -2.047 54.062 56.100 0.014 0.000 0.897 97 R CB 0.816 31.126 30.300 0.018 0.000 1.236 97 R HN 0.029 nan 8.270 nan 0.000 0.466 98 P HA 0.045 nan 4.420 nan 0.000 0.268 98 P C -0.279 177.027 177.300 0.010 0.000 1.204 98 P CA -0.338 62.758 63.100 -0.007 0.000 0.768 98 P CB 0.508 32.199 31.700 -0.016 0.000 0.842 99 V N 3.897 123.823 119.914 0.021 0.000 2.763 99 V HA -0.066 4.054 4.120 -0.000 0.000 0.306 99 V C 0.730 176.829 176.094 0.008 0.000 1.059 99 V CA 0.529 62.849 62.300 0.033 0.000 1.138 99 V CB 0.046 31.905 31.823 0.059 0.000 0.940 99 V HN 0.517 nan 8.190 nan 0.000 0.489 100 Q N 2.958 122.754 119.800 -0.006 0.000 2.314 100 Q HA 0.425 4.765 4.340 -0.000 0.000 0.259 100 Q C -0.879 175.101 176.000 -0.033 0.000 0.951 100 Q CA -0.561 55.232 55.803 -0.018 0.000 0.909 100 Q CB 1.960 30.686 28.738 -0.020 0.000 1.236 100 Q HN 0.607 nan 8.270 nan 0.000 0.444 101 V N 5.223 125.124 119.914 -0.022 0.000 2.455 101 V HA 0.058 4.178 4.120 -0.000 0.000 0.273 101 V C 0.827 176.902 176.094 -0.031 0.000 1.045 101 V CA 0.241 62.526 62.300 -0.025 0.000 0.976 101 V CB 0.690 32.514 31.823 0.001 0.000 0.993 101 V HN 0.804 nan 8.190 nan 0.000 0.475 102 L N 3.841 125.036 121.223 -0.047 0.000 2.664 102 L HA 0.237 4.577 4.340 -0.000 0.000 0.233 102 L C 0.863 177.708 176.870 -0.041 0.000 1.113 102 L CA 0.252 55.067 54.840 -0.042 0.000 0.896 102 L CB 0.430 42.462 42.059 -0.046 0.000 1.163 102 L HN 0.783 nan 8.230 nan 0.000 0.497 103 S N -1.493 114.178 115.700 -0.047 0.000 2.599 103 S HA 0.685 5.155 4.470 -0.000 0.000 0.287 103 S C -2.818 171.777 174.600 -0.010 0.000 1.105 103 S CA -1.441 56.727 58.200 -0.052 0.000 0.899 103 S CB 1.655 64.790 63.200 -0.110 0.000 1.100 103 S HN -0.238 nan 8.310 nan 0.000 0.482 104 P HA 0.174 nan 4.420 nan 0.000 0.266 104 P C -0.699 176.676 177.300 0.125 0.000 1.195 104 P CA -0.140 62.987 63.100 0.045 0.000 0.768 104 P CB 0.227 31.945 31.700 0.029 0.000 0.838 105 Q N 2.953 122.835 119.800 0.137 0.000 3.027 105 Q HA 0.299 4.639 4.340 -0.000 0.000 0.260 105 Q C -0.156 175.906 176.000 0.103 0.000 1.379 105 Q CA 0.357 56.291 55.803 0.217 0.000 1.038 105 Q CB -0.264 28.544 28.738 0.117 0.000 1.578 105 Q HN 0.491 nan 8.270 nan 0.000 0.571 106 I N 0.099 120.776 120.570 0.179 0.000 2.619 106 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 106 I C -0.590 175.595 176.117 0.114 0.000 1.100 106 I CA -1.061 60.277 61.300 0.064 0.000 1.043 106 I CB 2.157 40.192 38.000 0.059 0.000 1.239 106 I HN 0.221 nan 8.210 nan 0.000 0.420 107 A N 5.104 127.914 122.820 -0.016 0.000 2.350 107 A HA 0.912 5.232 4.320 -0.000 0.000 0.318 107 A C -0.979 176.556 177.584 -0.081 0.000 1.132 107 A CA -0.622 51.410 52.037 -0.010 0.000 0.811 107 A CB 1.767 20.670 19.000 -0.160 0.000 1.313 107 A HN 0.398 nan 8.150 nan 0.000 0.454 108 V N 0.834 120.674 119.914 -0.123 0.000 2.435 108 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 108 V C -0.450 175.461 176.094 -0.306 0.000 1.030 108 V CA -0.449 61.733 62.300 -0.196 0.000 0.881 108 V CB 1.338 33.084 31.823 -0.129 0.000 0.983 108 V HN 0.620 nan 8.190 nan 0.000 0.445 109 V N 3.470 123.101 119.914 -0.471 0.000 2.495 109 V HA 0.574 4.694 4.120 -0.000 0.000 0.298 109 V C 0.169 176.109 176.094 -0.257 0.000 1.031 109 V CA -0.358 61.672 62.300 -0.451 0.000 0.871 109 V CB 2.001 33.417 31.823 -0.679 0.000 0.988 109 V HN 0.938 nan 8.190 nan 0.000 0.432 110 T N 2.722 117.160 114.554 -0.193 0.000 2.918 110 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 110 T C 1.210 175.591 174.700 -0.532 0.000 1.026 110 T CA -0.280 61.680 62.100 -0.233 0.000 1.031 110 T CB 1.037 69.736 68.868 -0.283 0.000 1.046 110 T HN 0.923 nan 8.240 nan 0.000 0.479 111 H N 1.738 120.226 119.070 -0.969 0.000 2.489 111 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 111 H C 1.071 175.924 175.328 -0.793 0.000 1.082 111 H CA 1.672 56.661 56.048 -1.765 0.000 1.295 111 H CB -0.203 28.524 29.762 -1.725 0.000 1.380 111 H HN 0.647 nan 8.280 nan 0.000 0.548 112 D N 0.097 119.902 120.400 -0.993 0.000 2.363 112 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 112 D C 1.527 177.644 176.300 -0.305 0.000 1.020 112 D CA 0.788 54.459 54.000 -0.548 0.000 0.892 112 D CB -0.575 39.907 40.800 -0.530 0.000 0.900 112 D HN 0.632 nan 8.370 nan 0.000 0.531 113 G N 0.205 108.846 108.800 -0.266 0.000 2.175 113 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 113 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 113 G C 0.290 175.091 174.900 -0.164 0.000 0.982 113 G CA 0.322 45.345 45.100 -0.128 0.000 0.641 113 G HN 0.780 nan 8.290 nan 0.000 0.527 114 S N -0.701 114.857 115.700 -0.236 0.000 2.586 114 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 114 S C -0.031 174.344 174.600 -0.375 0.000 1.281 114 S CA -0.300 57.732 58.200 -0.280 0.000 1.035 114 S CB 2.835 65.888 63.200 -0.244 0.000 0.962 114 S HN 1.044 nan 8.310 nan 0.000 0.512 115 V N 3.307 122.859 119.914 -0.603 0.000 2.680 115 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 115 V C -0.370 175.311 176.094 -0.688 0.000 1.052 115 V CA -0.766 61.087 62.300 -0.746 0.000 0.908 115 V CB 1.825 32.933 31.823 -1.192 0.000 1.001 115 V HN 1.030 nan 8.190 nan 0.000 0.431 116 M N 5.126 124.470 119.600 -0.425 0.000 2.142 116 M HA 0.612 5.092 4.480 -0.000 0.000 0.299 116 M C -2.314 173.955 176.300 -0.052 0.000 0.960 116 M CA -0.498 54.662 55.300 -0.234 0.000 0.920 116 M CB 1.410 33.917 32.600 -0.154 0.000 1.541 116 M HN 0.659 nan 8.290 nan 0.000 0.429 117 F N 6.985 126.836 119.950 -0.165 0.000 2.507 117 F HA 0.599 5.126 4.527 -0.000 0.000 0.328 117 F C -1.519 174.270 175.800 -0.018 0.000 1.136 117 F CA -1.242 56.732 58.000 -0.044 0.000 0.930 117 F CB 1.234 40.297 39.000 0.105 0.000 1.166 117 F HN 0.488 nan 8.300 nan 0.000 0.436 118 I N 8.441 128.816 120.570 -0.325 0.000 2.750 118 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 118 I C -2.491 173.336 176.117 -0.483 0.000 1.206 118 I CA -1.615 59.472 61.300 -0.355 0.000 1.101 118 I CB 0.921 38.792 38.000 -0.215 0.000 1.431 118 I HN 0.307 nan 8.210 nan 0.000 0.551 119 P HA 0.264 nan 4.420 nan 0.000 0.281 119 P C -0.383 176.795 177.300 -0.202 0.000 1.252 119 P CA -0.140 62.670 63.100 -0.483 0.000 0.778 119 P CB 1.702 33.074 31.700 -0.546 0.000 0.895 120 A N 4.220 126.957 122.820 -0.139 0.000 2.309 120 A HA 0.492 4.812 4.320 -0.000 0.000 0.298 120 A C -0.034 177.470 177.584 -0.132 0.000 1.165 120 A CA -0.299 51.721 52.037 -0.028 0.000 0.821 120 A CB 0.437 19.453 19.000 0.026 0.000 1.102 120 A HN 0.594 nan 8.150 nan 0.000 0.500 121 Q N 1.053 120.673 119.800 -0.299 0.000 2.456 121 Q HA 0.510 4.850 4.340 -0.000 0.000 0.284 121 Q C -0.936 174.825 176.000 -0.399 0.000 1.061 121 Q CA -0.918 54.682 55.803 -0.339 0.000 0.799 121 Q CB 2.561 31.091 28.738 -0.346 0.000 1.445 121 Q HN 0.733 nan 8.270 nan 0.000 0.411 122 R N 1.578 121.959 120.500 -0.197 0.000 2.338 122 R HA 0.533 4.873 4.340 -0.000 0.000 0.317 122 R C -1.657 174.632 176.300 -0.018 0.000 0.968 122 R CA -0.631 55.403 56.100 -0.110 0.000 0.849 122 R CB 0.918 31.189 30.300 -0.049 0.000 1.128 122 R HN 0.587 nan 8.270 nan 0.000 0.448 123 L N 2.580 123.859 121.223 0.094 0.000 2.362 123 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 123 L C -1.152 175.869 176.870 0.252 0.000 0.998 123 L CA -0.015 54.958 54.840 0.222 0.000 0.820 123 L CB 2.347 44.660 42.059 0.423 0.000 1.270 123 L HN 0.475 nan 8.230 nan 0.000 0.415 124 S N 5.200 121.014 115.700 0.189 0.000 2.442 124 S HA 0.776 5.246 4.470 -0.000 0.000 0.297 124 S C -0.813 173.918 174.600 0.217 0.000 1.131 124 S CA -0.342 57.944 58.200 0.143 0.000 1.092 124 S CB 0.423 63.655 63.200 0.053 0.000 0.998 124 S HN 0.518 nan 8.310 nan 0.000 0.478 125 F N 0.073 120.027 119.950 0.007 0.000 2.664 125 F HA 0.678 5.205 4.527 0.000 0.000 0.317 125 F C -0.872 174.925 175.800 -0.004 0.000 1.108 125 F CA -1.666 56.330 58.000 -0.007 0.000 0.957 125 F CB 0.958 39.941 39.000 -0.028 0.000 1.365 125 F HN 0.262 nan 8.300 nan 0.000 0.475 126 M N 2.971 122.607 119.600 0.060 0.000 2.251 126 M HA 0.335 4.815 4.480 -0.000 0.000 0.346 126 M C -0.864 175.367 176.300 -0.115 0.000 1.499 126 M CA 0.080 55.358 55.300 -0.035 0.000 1.128 126 M CB 0.350 32.989 32.600 0.064 0.000 1.809 126 M HN 0.688 nan 8.290 nan 0.000 0.464 127 c N 4.010 122.473 118.600 -0.228 0.000 2.716 127 c HA 0.331 4.901 4.570 -0.000 0.000 0.366 127 c C -1.075 172.958 174.090 -0.096 0.000 1.073 127 c CA -0.939 55.282 56.329 -0.180 0.000 1.260 127 c CB 1.275 43.535 42.510 -0.417 0.000 1.755 127 c HN 0.850 nan 8.230 nan 0.000 0.475 128 D N 6.801 127.181 120.400 -0.033 0.000 2.339 128 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 128 D C -1.304 174.983 176.300 -0.022 0.000 1.183 128 D CA -1.733 52.251 54.000 -0.026 0.000 0.859 128 D CB 1.489 42.280 40.800 -0.016 0.000 1.067 128 D HN 0.534 nan 8.370 nan 0.000 0.484 129 P HA 0.050 nan 4.420 nan 0.000 0.257 129 P C -0.087 177.161 177.300 -0.086 0.000 1.325 129 P CA -0.250 62.822 63.100 -0.046 0.000 0.850 129 P CB -0.081 31.622 31.700 0.006 0.000 1.324 130 T N 0.955 115.474 114.554 -0.058 0.000 2.866 130 T HA 0.267 4.617 4.350 -0.000 0.000 0.293 130 T C 1.510 176.160 174.700 -0.083 0.000 1.005 130 T CA 1.804 63.872 62.100 -0.053 0.000 1.162 130 T CB -0.244 68.603 68.868 -0.036 0.000 0.968 130 T HN 0.407 nan 8.240 nan 0.000 0.530 131 G N 2.281 111.036 108.800 -0.076 0.000 2.195 131 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.224 131 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.224 131 G C 1.130 175.956 174.900 -0.124 0.000 0.990 131 G CA 0.229 45.276 45.100 -0.089 0.000 0.639 131 G HN 0.733 nan 8.290 nan 0.000 0.514 132 V N 2.180 121.998 119.914 -0.160 0.000 2.469 132 V HA -0.107 4.013 4.120 -0.000 0.000 0.251 132 V C 2.346 178.419 176.094 -0.035 0.000 1.064 132 V CA 3.191 65.384 62.300 -0.178 0.000 1.066 132 V CB -0.243 31.502 31.823 -0.131 0.000 0.667 132 V HN 0.687 nan 8.190 nan 0.000 0.461 133 D N -0.092 120.301 120.400 -0.012 0.000 2.349 133 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 133 D C 1.063 177.357 176.300 -0.010 0.000 1.029 133 D CA 0.805 54.809 54.000 0.007 0.000 0.879 133 D CB -0.185 40.622 40.800 0.012 0.000 0.906 133 D HN 0.643 nan 8.370 nan 0.000 0.528 134 S N -1.183 114.501 115.700 -0.028 0.000 2.768 134 S HA 0.301 4.771 4.470 -0.000 0.000 0.300 134 S C 0.936 175.518 174.600 -0.029 0.000 1.122 134 S CA -0.746 57.437 58.200 -0.027 0.000 0.995 134 S CB 2.273 65.453 63.200 -0.033 0.000 1.195 134 S HN -0.049 nan 8.310 nan 0.000 0.547 135 E N 0.071 120.256 120.200 -0.025 0.000 2.170 135 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 135 E C 1.727 178.310 176.600 -0.028 0.000 0.981 135 E CA 0.512 56.900 56.400 -0.021 0.000 0.830 135 E CB -0.083 29.608 29.700 -0.016 0.000 0.775 135 E HN 0.741 nan 8.360 nan 0.000 0.470 136 E N -0.109 120.070 120.200 -0.035 0.000 2.031 136 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 136 E C 0.921 177.482 176.600 -0.064 0.000 0.994 136 E CA 0.804 57.179 56.400 -0.042 0.000 0.800 136 E CB 0.002 29.677 29.700 -0.041 0.000 0.752 136 E HN 0.288 nan 8.360 nan 0.000 0.447 137 G N -0.006 108.738 108.800 -0.094 0.000 2.525 137 G HA2 0.081 4.041 3.960 -0.000 0.000 0.685 137 G HA3 0.081 4.041 3.960 -0.000 0.000 0.685 137 G C -0.874 173.885 174.900 -0.234 0.000 1.290 137 G CA -0.573 44.426 45.100 -0.168 0.000 0.915 137 G HN 0.464 nan 8.290 nan 0.000 0.548 138 A N -0.877 121.672 122.820 -0.451 0.000 2.269 138 A HA 0.963 5.283 4.320 -0.000 0.000 0.319 138 A C 0.367 177.757 177.584 -0.322 0.000 1.110 138 A CA 0.554 52.325 52.037 -0.444 0.000 0.847 138 A CB 1.373 19.968 19.000 -0.675 0.000 1.161 138 A HN 1.677 nan 8.150 nan 0.000 0.497 139 T N 0.174 114.664 114.554 -0.106 0.000 2.881 139 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 139 T C -1.007 173.775 174.700 0.137 0.000 1.000 139 T CA -0.210 61.918 62.100 0.046 0.000 0.978 139 T CB 0.869 69.751 68.868 0.022 0.000 0.997 139 T HN 0.749 nan 8.240 nan 0.000 0.443 140 c N 2.188 120.937 118.600 0.248 0.000 2.994 140 c HA 1.004 5.574 4.570 -0.000 0.000 0.304 140 c C -0.555 173.672 174.090 0.230 0.000 1.273 140 c CA -0.447 56.049 56.329 0.277 0.000 1.537 140 c CB 1.424 44.167 42.510 0.388 0.000 2.001 140 c HN 1.104 nan 8.230 nan 0.000 0.471 141 A N 1.031 123.995 122.820 0.239 0.000 2.520 141 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 141 A C -1.574 176.013 177.584 0.005 0.000 1.051 141 A CA -0.422 51.659 52.037 0.073 0.000 0.690 141 A CB 1.574 20.604 19.000 0.049 0.000 1.281 141 A HN 1.471 nan 8.150 nan 0.000 0.402 142 V N 1.892 121.674 119.914 -0.220 0.000 2.851 142 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 142 V C -1.134 174.771 176.094 -0.316 0.000 1.129 142 V CA -0.705 61.384 62.300 -0.351 0.000 0.932 142 V CB 2.063 33.388 31.823 -0.830 0.000 1.024 142 V HN 0.929 nan 8.190 nan 0.000 0.426 143 K N 5.182 125.409 120.400 -0.287 0.000 2.156 143 K HA 0.673 4.993 4.320 -0.000 0.000 0.271 143 K C -1.429 174.779 176.600 -0.653 0.000 0.995 143 K CA -0.037 56.100 56.287 -0.250 0.000 0.890 143 K CB 1.490 33.972 32.500 -0.029 0.000 1.073 143 K HN 0.562 nan 8.250 nan 0.000 0.454 144 F N 0.538 120.242 119.950 -0.409 0.000 2.532 144 F HA 0.701 5.228 4.527 -0.000 0.000 0.321 144 F C 0.768 176.301 175.800 -0.445 0.000 1.089 144 F CA -0.385 57.362 58.000 -0.421 0.000 0.926 144 F CB 2.503 41.461 39.000 -0.070 0.000 1.168 144 F HN 0.632 nan 8.300 nan 0.000 0.459 145 G N 0.294 108.926 108.800 -0.280 0.000 2.430 145 G HA2 0.349 4.309 3.960 -0.000 0.000 0.300 145 G HA3 0.349 4.309 3.960 -0.000 0.000 0.300 145 G C -1.638 173.438 174.900 0.293 0.000 1.330 145 G CA -0.894 44.237 45.100 0.052 0.000 0.813 145 G HN 0.616 nan 8.290 nan 0.000 0.487 146 S N -0.674 115.250 115.700 0.373 0.000 2.572 146 S HA 0.159 4.629 4.470 -0.000 0.000 0.279 146 S C 0.960 175.878 174.600 0.530 0.000 1.341 146 S CA 0.078 58.535 58.200 0.428 0.000 1.043 146 S CB 0.330 63.786 63.200 0.427 0.000 0.887 146 S HN 0.582 nan 8.310 nan 0.000 0.516 147 W N 4.167 125.619 121.300 0.253 0.000 2.494 147 W HA -0.003 4.657 4.660 0.000 0.000 0.286 147 W C 1.431 177.991 176.519 0.067 0.000 1.218 147 W CA 1.393 58.829 57.345 0.151 0.000 1.313 147 W CB 0.005 29.519 29.460 0.090 0.000 1.105 147 W HN 0.723 nan 8.180 nan 0.000 0.561 148 V N -3.055 116.944 119.914 0.142 0.000 3.570 148 V HA 0.222 4.342 4.120 -0.000 0.000 0.257 148 V C 0.044 176.070 176.094 -0.114 0.000 1.272 148 V CA 0.005 62.261 62.300 -0.074 0.000 1.079 148 V CB -0.856 30.880 31.823 -0.145 0.000 0.829 148 V HN -0.072 nan 8.190 nan 0.000 0.454 149 Y N 2.454 122.851 120.300 0.163 0.000 2.335 149 Y HA 0.704 5.254 4.550 0.000 0.000 0.323 149 Y C 1.017 176.980 175.900 0.104 0.000 1.224 149 Y CA 0.174 58.352 58.100 0.130 0.000 1.241 149 Y CB 1.528 40.073 38.460 0.142 0.000 1.235 149 Y HN 0.337 nan 8.280 nan 0.000 0.492 150 S N -0.316 115.468 115.700 0.140 0.000 2.767 150 S HA 0.492 4.962 4.470 -0.000 0.000 0.300 150 S C 1.315 175.806 174.600 -0.182 0.000 1.123 150 S CA -0.303 57.714 58.200 -0.304 0.000 0.992 150 S CB 1.144 63.884 63.200 -0.767 0.000 1.138 150 S HN 0.879 nan 8.310 nan 0.000 0.550 151 G N -0.095 108.485 108.800 -0.367 0.000 2.479 151 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.220 151 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.220 151 G C 0.750 175.636 174.900 -0.024 0.000 1.115 151 G CA 0.490 45.477 45.100 -0.188 0.000 0.757 151 G HN 0.566 nan 8.290 nan 0.000 0.560 152 F N 0.748 120.648 119.950 -0.083 0.000 2.293 152 F HA 0.177 4.704 4.527 0.000 0.000 0.297 152 F C 2.497 178.281 175.800 -0.027 0.000 1.089 152 F CA 0.712 58.687 58.000 -0.042 0.000 1.377 152 F CB -0.219 38.759 39.000 -0.038 0.000 1.051 152 F HN 0.200 nan 8.300 nan 0.000 0.511 153 E N -0.413 119.887 120.200 0.167 0.000 2.127 153 E HA 0.195 4.545 4.350 -0.000 0.000 0.191 153 E C 0.179 176.754 176.600 -0.042 0.000 0.964 153 E CA 0.598 57.029 56.400 0.051 0.000 0.832 153 E CB 0.535 30.294 29.700 0.099 0.000 0.790 153 E HN 0.135 nan 8.360 nan 0.000 0.465 154 I N 1.227 121.800 120.570 0.005 0.000 2.447 154 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 154 I C -1.145 175.004 176.117 0.054 0.000 1.023 154 I CA -0.897 60.409 61.300 0.011 0.000 1.083 154 I CB 1.868 39.886 38.000 0.030 0.000 1.245 154 I HN -0.107 nan 8.210 nan 0.000 0.434 155 D N 6.924 127.358 120.400 0.056 0.000 2.193 155 D HA 0.513 5.153 4.640 -0.000 0.000 0.244 155 D C -0.785 175.558 176.300 0.072 0.000 1.064 155 D CA -0.094 53.943 54.000 0.061 0.000 0.845 155 D CB 1.357 42.192 40.800 0.059 0.000 1.148 155 D HN 0.288 nan 8.370 nan 0.000 0.464 156 L N 3.225 124.492 121.223 0.073 0.000 2.360 156 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 156 L C 0.389 177.296 176.870 0.062 0.000 1.057 156 L CA -0.657 54.229 54.840 0.076 0.000 0.803 156 L CB 1.255 43.365 42.059 0.085 0.000 1.207 156 L HN 0.458 nan 8.230 nan 0.000 0.445 157 K N 0.040 120.476 120.400 0.059 0.000 2.607 157 K HA 0.613 4.933 4.320 -0.000 0.000 0.287 157 K C -1.407 175.215 176.600 0.038 0.000 0.996 157 K CA -0.783 55.532 56.287 0.046 0.000 0.876 157 K CB 2.102 34.627 32.500 0.042 0.000 1.496 157 K HN 0.567 nan 8.250 nan 0.000 0.415 158 T N -1.633 112.939 114.554 0.031 0.000 2.908 158 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 158 T C -0.061 174.650 174.700 0.017 0.000 1.034 158 T CA -0.686 61.428 62.100 0.023 0.000 1.010 158 T CB 1.559 70.444 68.868 0.029 0.000 1.068 158 T HN 0.504 nan 8.240 nan 0.000 0.481 159 D N 0.571 120.977 120.400 0.011 0.000 2.194 159 D HA 0.110 4.750 4.640 -0.000 0.000 0.204 159 D C 0.809 177.115 176.300 0.009 0.000 0.964 159 D CA 1.220 55.225 54.000 0.008 0.000 0.846 159 D CB 0.419 41.221 40.800 0.002 0.000 0.962 159 D HN 0.718 nan 8.370 nan 0.000 0.490 160 T N -1.171 113.390 114.554 0.012 0.000 2.853 160 T HA 0.182 4.532 4.350 -0.000 0.000 0.311 160 T C -0.783 173.926 174.700 0.015 0.000 1.307 160 T CA -0.683 61.425 62.100 0.012 0.000 1.019 160 T CB 1.678 70.552 68.868 0.010 0.000 1.264 160 T HN -0.403 nan 8.240 nan 0.000 0.497 161 D N 1.231 121.637 120.400 0.012 0.000 2.355 161 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 161 D C 0.251 176.554 176.300 0.005 0.000 1.004 161 D CA 0.662 54.667 54.000 0.009 0.000 0.880 161 D CB 0.333 41.137 40.800 0.006 0.000 0.911 161 D HN 0.316 nan 8.370 nan 0.000 0.528 162 Q N 0.703 120.507 119.800 0.006 0.000 2.303 162 Q HA 0.245 4.585 4.340 -0.000 0.000 0.257 162 Q C -0.148 175.857 176.000 0.009 0.000 0.941 162 Q CA -0.501 55.303 55.803 0.002 0.000 0.931 162 Q CB 1.862 30.601 28.738 0.002 0.000 1.215 162 Q HN -0.060 nan 8.270 nan 0.000 0.437 163 V N 2.468 122.383 119.914 0.001 0.000 2.763 163 V HA -0.075 4.045 4.120 -0.000 0.000 0.306 163 V C 0.584 176.688 176.094 0.017 0.000 1.059 163 V CA -0.007 62.301 62.300 0.013 0.000 1.138 163 V CB 0.719 32.529 31.823 -0.021 0.000 0.940 163 V HN 0.642 nan 8.190 nan 0.000 0.489 164 D N 3.888 124.309 120.400 0.035 0.000 2.339 164 D HA 0.176 4.816 4.640 -0.000 0.000 0.256 164 D C 0.340 176.665 176.300 0.042 0.000 1.214 164 D CA 0.140 54.161 54.000 0.036 0.000 0.877 164 D CB 0.880 41.705 40.800 0.042 0.000 1.111 164 D HN 0.452 nan 8.370 nan 0.000 0.478 165 L N 3.043 124.290 121.223 0.039 0.000 2.910 165 L HA 0.052 4.392 4.340 -0.000 0.000 0.252 165 L C 1.848 178.773 176.870 0.093 0.000 1.195 165 L CA -0.095 54.782 54.840 0.061 0.000 1.003 165 L CB 0.120 42.179 42.059 -0.000 0.000 1.328 165 L HN 0.338 nan 8.230 nan 0.000 0.540 166 S N -2.259 113.485 115.700 0.074 0.000 2.562 166 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 166 S C 1.240 175.892 174.600 0.087 0.000 0.975 166 S CA 0.301 58.545 58.200 0.073 0.000 0.918 166 S CB 0.073 63.307 63.200 0.057 0.000 0.772 166 S HN 0.279 nan 8.310 nan 0.000 0.531 167 S N 0.194 115.948 115.700 0.090 0.000 2.754 167 S HA 0.306 4.776 4.470 -0.000 0.000 0.247 167 S C -0.518 174.133 174.600 0.084 0.000 1.031 167 S CA -0.696 57.549 58.200 0.076 0.000 1.014 167 S CB -0.266 62.959 63.200 0.041 0.000 0.918 167 S HN 0.599 nan 8.310 nan 0.000 0.519 168 Y N 3.065 123.383 120.300 0.031 0.000 2.496 168 Y HA 0.207 4.757 4.550 -0.000 0.000 0.334 168 Y C 0.208 176.178 175.900 0.117 0.000 1.080 168 Y CA -1.000 57.135 58.100 0.057 0.000 1.355 168 Y CB 0.055 38.539 38.460 0.041 0.000 1.193 168 Y HN 0.341 nan 8.280 nan 0.000 0.523 169 Y N 6.185 126.204 120.300 -0.470 0.000 2.852 169 Y HA 0.014 4.564 4.550 -0.000 0.000 0.343 169 Y C 1.013 176.863 175.900 -0.084 0.000 1.280 169 Y CA -0.096 57.842 58.100 -0.271 0.000 1.604 169 Y CB 0.296 38.555 38.460 -0.335 0.000 1.216 169 Y HN 0.807 nan 8.280 nan 0.000 0.541 170 A N 3.695 126.408 122.820 -0.179 0.000 1.972 170 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 170 A C 1.756 179.101 177.584 -0.397 0.000 1.169 170 A CA 1.697 53.626 52.037 -0.179 0.000 0.635 170 A CB -0.383 18.568 19.000 -0.082 0.000 0.810 170 A HN 0.646 nan 8.150 nan 0.000 0.446 171 S N -0.160 114.943 115.700 -0.994 0.000 2.561 171 S HA 0.243 4.713 4.470 -0.000 0.000 0.245 171 S C 0.523 174.680 174.600 -0.738 0.000 1.001 171 S CA 0.070 57.812 58.200 -0.764 0.000 1.002 171 S CB -0.088 62.779 63.200 -0.555 0.000 0.805 171 S HN 0.508 nan 8.310 nan 0.000 0.458 172 S N 1.695 117.034 115.700 -0.602 0.000 2.576 172 S HA 0.112 4.582 4.470 -0.000 0.000 0.272 172 S C 1.356 175.937 174.600 -0.032 0.000 1.352 172 S CA -0.206 57.954 58.200 -0.067 0.000 1.021 172 S CB 0.429 63.698 63.200 0.115 0.000 0.887 172 S HN 0.199 nan 8.310 nan 0.000 0.542 173 K N 1.536 121.913 120.400 -0.037 0.000 2.365 173 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 173 K C -0.501 175.790 176.600 -0.514 0.000 1.045 173 K CA 0.934 57.036 56.287 -0.308 0.000 0.962 173 K CB -0.196 32.025 32.500 -0.465 0.000 0.759 173 K HN 0.631 nan 8.250 nan 0.000 0.469 174 Y N 0.927 121.336 120.300 0.182 0.000 2.462 174 Y HA 0.197 4.747 4.550 -0.000 0.000 0.346 174 Y C 0.086 176.135 175.900 0.249 0.000 0.976 174 Y CA -1.525 56.718 58.100 0.240 0.000 1.044 174 Y CB 1.462 40.124 38.460 0.337 0.000 1.230 174 Y HN -0.029 nan 8.280 nan 0.000 0.455 175 E N 2.280 122.666 120.200 0.311 0.000 2.202 175 E HA 0.570 4.919 4.350 -0.000 0.000 0.272 175 E C -1.200 175.452 176.600 0.088 0.000 0.951 175 E CA -0.873 55.621 56.400 0.157 0.000 0.813 175 E CB 1.649 31.401 29.700 0.086 0.000 1.151 175 E HN 0.349 nan 8.360 nan 0.000 0.398 176 I N 4.121 124.612 120.570 -0.131 0.000 2.312 176 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 176 I C 1.070 177.150 176.117 -0.061 0.000 1.031 176 I CA -0.305 60.908 61.300 -0.144 0.000 1.293 176 I CB 0.531 38.284 38.000 -0.412 0.000 1.403 176 I HN 0.809 nan 8.210 nan 0.000 0.484 177 L N 4.394 125.620 121.223 0.006 0.000 2.068 177 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 177 L C 0.865 177.726 176.870 -0.014 0.000 1.076 177 L CA 0.900 55.739 54.840 -0.001 0.000 0.753 177 L CB -0.284 41.781 42.059 0.009 0.000 0.910 177 L HN 0.791 nan 8.230 nan 0.000 0.439 178 S N -1.474 114.221 115.700 -0.007 0.000 2.547 178 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 178 S C -1.038 173.550 174.600 -0.020 0.000 1.150 178 S CA -0.443 57.747 58.200 -0.017 0.000 0.850 178 S CB 2.465 65.660 63.200 -0.008 0.000 1.118 178 S HN 0.128 nan 8.310 nan 0.000 0.461 179 A N 1.602 124.401 122.820 -0.036 0.000 2.442 179 A HA 0.838 5.158 4.320 -0.000 0.000 0.284 179 A C -0.190 177.366 177.584 -0.046 0.000 1.058 179 A CA -0.288 51.719 52.037 -0.049 0.000 0.738 179 A CB 1.042 19.998 19.000 -0.073 0.000 1.242 179 A HN 1.737 nan 8.150 nan 0.000 0.421 180 T N -0.447 114.075 114.554 -0.052 0.000 2.916 180 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 180 T C -0.539 174.124 174.700 -0.062 0.000 1.064 180 T CA -0.604 61.471 62.100 -0.042 0.000 1.011 180 T CB 1.810 70.663 68.868 -0.024 0.000 1.152 180 T HN 0.517 nan 8.240 nan 0.000 0.510 181 Q N 0.878 120.660 119.800 -0.031 0.000 2.932 181 Q HA 0.356 4.696 4.340 -0.000 0.000 0.248 181 Q C -1.220 174.785 176.000 0.008 0.000 0.982 181 Q CA -0.408 55.387 55.803 -0.014 0.000 0.730 181 Q CB 1.431 30.190 28.738 0.036 0.000 1.249 181 Q HN 0.774 nan 8.270 nan 0.000 0.476 182 T N 1.738 116.293 114.554 0.002 0.000 2.770 182 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 182 T C -0.202 174.512 174.700 0.023 0.000 0.997 182 T CA -0.561 61.546 62.100 0.012 0.000 0.949 182 T CB 0.768 69.639 68.868 0.005 0.000 0.941 182 T HN 0.380 nan 8.240 nan 0.000 0.457 183 R N 3.629 124.146 120.500 0.030 0.000 2.458 183 R HA 0.115 4.454 4.340 -0.000 0.000 0.303 183 R C -0.475 175.839 176.300 0.023 0.000 1.013 183 R CA 0.351 56.471 56.100 0.034 0.000 1.026 183 R CB 0.351 30.672 30.300 0.035 0.000 0.948 183 R HN 0.624 nan 8.270 nan 0.000 0.417 184 Q N 2.786 122.600 119.800 0.024 0.000 2.394 184 Q HA 0.421 4.761 4.340 -0.000 0.000 0.273 184 Q C -1.275 174.715 176.000 -0.016 0.000 1.089 184 Q CA -1.123 54.682 55.803 0.004 0.000 0.812 184 Q CB 3.038 31.781 28.738 0.008 0.000 1.353 184 Q HN 0.421 nan 8.270 nan 0.000 0.438 185 V N 2.248 122.121 119.914 -0.068 0.000 2.459 185 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 185 V C -0.474 175.440 176.094 -0.300 0.000 1.029 185 V CA -0.769 61.432 62.300 -0.164 0.000 0.874 185 V CB 1.613 33.322 31.823 -0.189 0.000 0.985 185 V HN 0.673 nan 8.190 nan 0.000 0.438 186 Q N 3.622 123.212 119.800 -0.351 0.000 2.337 186 Q HA 0.542 4.882 4.340 -0.000 0.000 0.266 186 Q C -1.326 174.257 176.000 -0.695 0.000 1.023 186 Q CA -0.708 54.803 55.803 -0.487 0.000 0.829 186 Q CB 2.669 31.178 28.738 -0.381 0.000 1.306 186 Q HN 0.721 nan 8.270 nan 0.000 0.449 187 H N 1.815 120.638 119.070 -0.410 0.000 2.489 187 H HA 0.382 4.938 4.556 -0.000 0.000 0.343 187 H C -1.046 174.018 175.328 -0.440 0.000 1.086 187 H CA -0.360 55.507 56.048 -0.302 0.000 1.198 187 H CB 0.957 30.637 29.762 -0.137 0.000 1.490 187 H HN 0.521 nan 8.280 nan 0.000 0.504 188 Y N 0.117 120.500 120.300 0.138 0.000 2.393 188 Y HA 0.089 4.639 4.550 -0.000 0.000 0.341 188 Y C 1.738 177.668 175.900 0.051 0.000 0.988 188 Y CA -0.576 57.556 58.100 0.053 0.000 1.078 188 Y CB 1.953 40.407 38.460 -0.011 0.000 1.203 188 Y HN 0.589 nan 8.280 nan 0.000 0.453 189 S N 0.963 116.770 115.700 0.177 0.000 2.381 189 S HA -0.280 4.190 4.470 -0.000 0.000 0.230 189 S C 2.072 176.728 174.600 0.094 0.000 1.052 189 S CA 2.418 60.679 58.200 0.102 0.000 1.068 189 S CB -0.465 62.778 63.200 0.072 0.000 0.918 189 S HN 0.976 nan 8.310 nan 0.000 0.448 190 C N 0.476 119.835 119.300 0.098 0.000 2.429 190 C HA 0.153 4.613 4.460 -0.000 0.000 0.277 190 C C 1.292 176.329 174.990 0.079 0.000 1.262 190 C CA -0.871 58.183 59.018 0.059 0.000 1.733 190 C CB -1.742 26.006 27.740 0.014 0.000 2.010 190 C HN 0.570 nan 8.230 nan 0.000 0.483 191 C N 1.140 120.519 119.300 0.131 0.000 2.369 191 C HA 0.503 4.963 4.460 -0.000 0.000 0.322 191 C C -1.440 173.648 174.990 0.162 0.000 1.258 191 C CA -0.616 58.491 59.018 0.148 0.000 1.487 191 C CB 0.940 28.796 27.740 0.194 0.000 2.165 191 C HN 0.345 nan 8.230 nan 0.000 0.483 192 P HA -0.033 nan 4.420 nan 0.000 0.233 192 P C 0.378 177.717 177.300 0.066 0.000 1.167 192 P CA 1.040 64.210 63.100 0.116 0.000 0.770 192 P CB 0.118 31.899 31.700 0.135 0.000 0.837 193 E N 1.090 121.274 120.200 -0.027 0.000 2.266 193 E HA 0.266 4.616 4.350 -0.000 0.000 0.277 193 E C -2.650 173.719 176.600 -0.384 0.000 1.018 193 E CA -2.671 53.442 56.400 -0.478 0.000 0.840 193 E CB 0.616 29.998 29.700 -0.529 0.000 1.082 193 E HN 0.073 nan 8.360 nan 0.000 0.395 194 P HA 0.248 nan 4.420 nan 0.000 0.279 194 P C -1.261 175.745 177.300 -0.490 0.000 1.252 194 P CA -0.438 62.468 63.100 -0.323 0.000 0.811 194 P CB 0.399 31.943 31.700 -0.259 0.000 1.035 195 Y N 0.491 120.712 120.300 -0.132 0.000 2.361 195 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 195 Y C 0.279 176.166 175.900 -0.022 0.000 0.965 195 Y CA -0.899 57.191 58.100 -0.016 0.000 1.091 195 Y CB 1.681 40.215 38.460 0.123 0.000 1.182 195 Y HN 0.094 nan 8.280 nan 0.000 0.450 196 I N 3.737 124.392 120.570 0.143 0.000 2.377 196 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 196 I C -0.538 175.684 176.117 0.175 0.000 0.987 196 I CA -0.906 60.458 61.300 0.107 0.000 1.185 196 I CB 1.131 39.171 38.000 0.067 0.000 1.341 196 I HN 0.705 nan 8.210 nan 0.000 0.455 197 D N 4.533 125.017 120.400 0.140 0.000 2.531 197 D HA 0.628 5.268 4.640 -0.000 0.000 0.244 197 D C -1.145 175.203 176.300 0.082 0.000 1.090 197 D CA -0.647 53.424 54.000 0.118 0.000 0.989 197 D CB 1.985 42.872 40.800 0.144 0.000 1.433 197 D HN 0.115 nan 8.370 nan 0.000 0.492 198 V N 0.804 120.769 119.914 0.085 0.000 2.448 198 V HA 0.387 4.507 4.120 -0.000 0.000 0.295 198 V C -0.483 175.661 176.094 0.084 0.000 1.025 198 V CA -0.893 61.462 62.300 0.092 0.000 0.859 198 V CB 1.244 33.145 31.823 0.130 0.000 0.988 198 V HN 0.668 nan 8.190 nan 0.000 0.431 199 N N 4.186 122.906 118.700 0.033 0.000 2.437 199 N HA 0.401 5.141 4.740 -0.000 0.000 0.259 199 N C -1.150 174.328 175.510 -0.055 0.000 0.983 199 N CA -0.643 52.405 53.050 -0.003 0.000 0.937 199 N CB 1.379 39.866 38.487 -0.000 0.000 1.122 199 N HN 0.547 nan 8.380 nan 0.000 0.499 200 L N 5.600 126.751 121.223 -0.119 0.000 2.262 200 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 200 L C -1.307 175.457 176.870 -0.176 0.000 1.035 200 L CA -0.444 54.248 54.840 -0.246 0.000 0.820 200 L CB 1.115 42.850 42.059 -0.540 0.000 1.204 200 L HN 0.174 nan 8.230 nan 0.000 0.424 201 V N 5.995 125.843 119.914 -0.111 0.000 2.448 201 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 201 V C -0.343 175.738 176.094 -0.021 0.000 1.025 201 V CA -0.640 61.636 62.300 -0.041 0.000 0.859 201 V CB 1.752 33.568 31.823 -0.012 0.000 0.988 201 V HN 0.522 nan 8.190 nan 0.000 0.431 202 V N 4.829 124.767 119.914 0.041 0.000 2.604 202 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 202 V C -0.272 175.958 176.094 0.228 0.000 1.043 202 V CA -0.959 61.391 62.300 0.083 0.000 0.888 202 V CB 2.016 33.858 31.823 0.031 0.000 0.995 202 V HN 0.823 nan 8.190 nan 0.000 0.429 203 K N 4.943 125.463 120.400 0.201 0.000 2.450 203 K HA 0.731 5.051 4.320 -0.000 0.000 0.257 203 K C -1.144 175.607 176.600 0.253 0.000 0.953 203 K CA -0.287 56.115 56.287 0.192 0.000 0.844 203 K CB 1.765 34.300 32.500 0.059 0.000 1.103 203 K HN 0.670 nan 8.250 nan 0.000 0.429 204 F N 0.067 120.009 119.950 -0.012 0.000 2.692 204 F HA 0.701 5.228 4.527 -0.000 0.000 0.320 204 F C -0.792 175.039 175.800 0.051 0.000 1.123 204 F CA -1.390 56.617 58.000 0.012 0.000 0.961 204 F CB 1.422 40.431 39.000 0.015 0.000 1.383 204 F HN 0.415 nan 8.300 nan 0.000 0.483 205 R N -0.450 120.136 120.500 0.143 0.000 2.733 205 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 205 R C -1.784 174.691 176.300 0.292 0.000 1.029 205 R CA -1.119 55.029 56.100 0.078 0.000 0.888 205 R CB 1.444 31.750 30.300 0.009 0.000 1.251 205 R HN 0.736 nan 8.270 nan 0.000 0.464 206 E N 1.309 121.634 120.200 0.208 0.000 2.414 206 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 206 E C -0.493 176.128 176.600 0.035 0.000 1.000 206 E CA -0.055 56.401 56.400 0.093 0.000 0.914 206 E CB 0.851 30.568 29.700 0.029 0.000 0.948 206 E HN 0.196 nan 8.360 nan 0.000 0.444 207 R N 3.049 123.532 120.500 -0.028 0.000 2.390 207 R HA 0.169 4.509 4.340 -0.000 0.000 0.291 207 R C -0.017 176.262 176.300 -0.034 0.000 1.070 207 R CA -0.141 55.949 56.100 -0.016 0.000 1.014 207 R CB 0.382 30.663 30.300 -0.031 0.000 1.007 207 R HN 0.598 nan 8.270 nan 0.000 0.466 208 R N 0.000 120.489 120.500 -0.019 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535