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 1ao3_1_B DATA FIRST_RESID 1 DATA SEQUENCE cSQPLDVILL LDGSSSFPAS YFDEMKSFAK AFISKANIGP RLTQVSVLQY DATA SEQUENCE GSITTIDVPW NVVPEKAHLL SLVDVMQREG GPSQIGDALG FAVRYLTSEM DATA SEQUENCE HGARPGASKA VVILVTDVSV DSVDAAADAA RSNRVTVFPI GIGDRYDAAQ DATA SEQUENCE LRILAGPAGD SNVVKLQRIE DLPTMVTLGN SFLHKLc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.076 174.090 -0.024 0.000 1.270 1 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 1 c CB 0.000 42.484 42.510 -0.043 0.000 2.134 2 S N -0.522 115.168 115.700 -0.017 0.000 2.528 2 S HA 0.062 4.542 4.470 0.016 0.000 0.219 2 S C 0.437 175.029 174.600 -0.013 0.000 0.985 2 S CA 0.291 58.481 58.200 -0.017 0.000 0.914 2 S CB 0.201 63.391 63.200 -0.016 0.000 0.776 2 S HN 0.760 nan 8.310 nan 0.000 0.526 3 Q N 2.726 122.521 119.800 -0.009 0.000 2.235 3 Q HA 0.415 4.765 4.340 0.016 0.000 0.250 3 Q C -2.752 173.242 176.000 -0.011 0.000 0.909 3 Q CA -2.576 53.222 55.803 -0.008 0.000 0.910 3 Q CB 0.648 29.386 28.738 -0.002 0.000 1.223 3 Q HN 0.220 nan 8.270 nan 0.000 0.432 4 P HA 0.080 nan 4.420 nan 0.000 0.266 4 P C -0.821 176.467 177.300 -0.021 0.000 1.215 4 P CA -0.214 62.871 63.100 -0.026 0.000 0.763 4 P CB 0.467 32.143 31.700 -0.041 0.000 0.806 5 L N 3.847 125.063 121.223 -0.011 0.000 2.409 5 L HA 0.516 4.866 4.340 0.016 0.000 0.272 5 L C -1.126 175.758 176.870 0.022 0.000 0.980 5 L CA -0.350 54.497 54.840 0.012 0.000 0.826 5 L CB 1.872 43.950 42.059 0.033 0.000 1.268 5 L HN 0.078 nan 8.230 nan 0.000 0.407 6 D N 3.949 124.352 120.400 0.006 0.000 2.373 6 D HA 0.421 5.071 4.640 0.016 0.000 0.227 6 D C -0.875 175.557 176.300 0.221 0.000 1.091 6 D CA 0.306 54.314 54.000 0.012 0.000 0.840 6 D CB 2.027 42.696 40.800 -0.219 0.000 1.060 6 D HN 0.356 nan 8.370 nan 0.000 0.502 7 V N 3.994 124.117 119.914 0.348 0.000 2.604 7 V HA 0.539 4.669 4.120 0.016 0.000 0.305 7 V C -0.813 175.455 176.094 0.291 0.000 1.043 7 V CA -0.678 61.798 62.300 0.293 0.000 0.888 7 V CB 1.728 33.680 31.823 0.215 0.000 0.995 7 V HN 0.400 nan 8.190 nan 0.000 0.429 8 I N 6.792 127.486 120.570 0.207 0.000 2.362 8 I HA 0.350 4.529 4.170 0.016 0.000 0.289 8 I C -1.006 175.132 176.117 0.035 0.000 0.994 8 I CA -0.753 60.607 61.300 0.101 0.000 1.158 8 I CB 1.756 39.841 38.000 0.142 0.000 1.315 8 I HN 0.408 nan 8.210 nan 0.000 0.451 9 L N 7.654 128.854 121.223 -0.039 0.000 2.268 9 L HA 0.248 4.598 4.340 0.016 0.000 0.289 9 L C -0.354 176.540 176.870 0.040 0.000 1.064 9 L CA -0.215 54.599 54.840 -0.044 0.000 0.824 9 L CB 0.784 42.752 42.059 -0.152 0.000 1.202 9 L HN 0.392 nan 8.230 nan 0.000 0.433 10 L N 5.743 127.027 121.223 0.103 0.000 2.314 10 L HA 0.397 4.747 4.340 0.016 0.000 0.275 10 L C -0.303 176.690 176.870 0.205 0.000 1.068 10 L CA 0.043 54.977 54.840 0.157 0.000 0.894 10 L CB 0.067 42.230 42.059 0.172 0.000 1.275 10 L HN 0.351 nan 8.230 nan 0.000 0.432 11 L N 2.654 123.964 121.223 0.145 0.000 2.439 11 L HA 0.229 4.578 4.340 0.016 0.000 0.269 11 L C 0.401 177.282 176.870 0.018 0.000 1.179 11 L CA -0.362 54.530 54.840 0.086 0.000 0.828 11 L CB 0.413 42.473 42.059 0.002 0.000 1.106 11 L HN 0.486 nan 8.230 nan 0.000 0.467 12 D N 1.812 122.149 120.400 -0.106 0.000 2.352 12 D HA 0.135 4.784 4.640 0.016 0.000 0.245 12 D C 0.646 176.812 176.300 -0.225 0.000 1.224 12 D CA -0.074 53.593 54.000 -0.555 0.000 0.879 12 D CB 1.480 42.144 40.800 -0.227 0.000 1.057 12 D HN 0.686 nan 8.370 nan 0.000 0.491 13 G N 2.512 111.078 108.800 -0.390 0.000 3.523 13 G HA2 0.072 4.042 3.960 0.016 0.000 0.270 13 G HA3 0.072 4.042 3.960 0.016 0.000 0.270 13 G C 0.670 175.400 174.900 -0.282 0.000 1.134 13 G CA -0.152 44.800 45.100 -0.247 0.000 0.825 13 G HN 0.464 nan 8.290 nan 0.000 0.534 14 S N -0.906 114.636 115.700 -0.264 0.000 2.624 14 S HA 0.324 4.803 4.470 0.016 0.000 0.263 14 S C 1.183 175.718 174.600 -0.109 0.000 1.287 14 S CA -0.087 58.025 58.200 -0.146 0.000 0.990 14 S CB 1.669 64.826 63.200 -0.073 0.000 0.950 14 S HN -0.055 nan 8.310 nan 0.000 0.561 15 S N 1.259 116.902 115.700 -0.096 0.000 2.701 15 S HA 0.063 4.542 4.470 0.016 0.000 0.220 15 S C 1.714 176.237 174.600 -0.128 0.000 0.954 15 S CA 0.105 58.242 58.200 -0.105 0.000 0.936 15 S CB -0.604 62.536 63.200 -0.100 0.000 0.777 15 S HN 0.671 nan 8.310 nan 0.000 0.518 16 S N 1.429 117.063 115.700 -0.111 0.000 2.359 16 S HA -0.027 4.453 4.470 0.016 0.000 0.222 16 S C 0.452 174.773 174.600 -0.464 0.000 1.038 16 S CA 1.307 59.377 58.200 -0.217 0.000 1.051 16 S CB -0.133 63.040 63.200 -0.044 0.000 0.944 16 S HN 0.496 nan 8.310 nan 0.000 0.433 17 F N 0.567 120.384 119.950 -0.223 0.000 2.613 17 F HA 0.499 5.037 4.527 0.018 0.000 0.342 17 F C -2.391 173.165 175.800 -0.407 0.000 1.066 17 F CA -2.533 55.196 58.000 -0.453 0.000 1.002 17 F CB 0.185 38.673 39.000 -0.853 0.000 1.319 17 F HN -0.172 nan 8.300 nan 0.000 0.495 18 P HA 0.073 nan 4.420 nan 0.000 0.268 18 P C -0.184 177.133 177.300 0.029 0.000 1.208 18 P CA 0.195 63.237 63.100 -0.097 0.000 0.777 18 P CB 0.616 32.303 31.700 -0.021 0.000 0.875 19 A N 1.922 124.773 122.820 0.052 0.000 2.186 19 A HA -0.159 4.171 4.320 0.016 0.000 0.219 19 A C 1.866 179.570 177.584 0.199 0.000 1.159 19 A CA 1.901 53.994 52.037 0.092 0.000 0.680 19 A CB -1.346 17.671 19.000 0.027 0.000 0.787 19 A HN 0.597 nan 8.150 nan 0.000 0.467 20 S N -2.002 113.841 115.700 0.239 0.000 2.527 20 S HA -0.032 4.448 4.470 0.016 0.000 0.222 20 S C 1.557 176.341 174.600 0.307 0.000 0.985 20 S CA 0.504 58.850 58.200 0.244 0.000 0.921 20 S CB -0.593 62.728 63.200 0.203 0.000 0.772 20 S HN 0.514 nan 8.310 nan 0.000 0.529 21 Y N 0.704 121.063 120.300 0.097 0.000 2.314 21 Y HA 0.201 4.761 4.550 0.017 0.000 0.293 21 Y C 1.906 177.857 175.900 0.085 0.000 1.129 21 Y CA -0.569 57.565 58.100 0.057 0.000 1.201 21 Y CB -0.881 37.608 38.460 0.049 0.000 0.999 21 Y HN 0.362 nan 8.280 nan 0.000 0.541 22 F N 1.211 121.251 119.950 0.151 0.000 2.216 22 F HA -0.184 4.354 4.527 0.017 0.000 0.300 22 F C 1.663 177.493 175.800 0.050 0.000 1.085 22 F CA 1.501 59.542 58.000 0.068 0.000 1.326 22 F CB -0.227 38.796 39.000 0.038 0.000 1.027 22 F HN -0.026 nan 8.300 nan 0.000 0.497 23 D N -0.151 120.328 120.400 0.132 0.000 2.219 23 D HA -0.142 4.508 4.640 0.016 0.000 0.205 23 D C 2.063 178.341 176.300 -0.036 0.000 0.970 23 D CA 0.922 54.942 54.000 0.034 0.000 0.851 23 D CB -0.198 40.645 40.800 0.071 0.000 0.943 23 D HN 0.282 nan 8.370 nan 0.000 0.488 24 E N -0.344 119.830 120.200 -0.043 0.000 2.158 24 E HA 0.027 4.387 4.350 0.016 0.000 0.191 24 E C 1.998 178.565 176.600 -0.056 0.000 0.982 24 E CA 0.545 56.907 56.400 -0.064 0.000 0.823 24 E CB 0.001 29.629 29.700 -0.121 0.000 0.766 24 E HN 0.273 nan 8.360 nan 0.000 0.468 25 M N -0.281 119.240 119.600 -0.131 0.000 2.254 25 M HA -0.096 4.394 4.480 0.016 0.000 0.265 25 M C 1.881 178.115 176.300 -0.110 0.000 1.066 25 M CA 1.275 56.495 55.300 -0.134 0.000 1.123 25 M CB -0.079 32.328 32.600 -0.322 0.000 1.388 25 M HN -0.075 nan 8.290 nan 0.000 0.425 26 K N -0.091 120.163 120.400 -0.244 0.000 2.103 26 K HA -0.022 4.308 4.320 0.016 0.000 0.204 26 K C 2.098 178.663 176.600 -0.059 0.000 1.052 26 K CA 1.403 57.586 56.287 -0.173 0.000 0.945 26 K CB -0.095 32.309 32.500 -0.160 0.000 0.722 26 K HN 0.157 nan 8.250 nan 0.000 0.443 27 S N 0.921 116.609 115.700 -0.020 0.000 2.383 27 S HA -0.126 4.353 4.470 0.016 0.000 0.227 27 S C 1.611 176.238 174.600 0.045 0.000 1.026 27 S CA 0.997 59.203 58.200 0.011 0.000 0.981 27 S CB -0.290 62.919 63.200 0.015 0.000 0.818 27 S HN 0.328 nan 8.310 nan 0.000 0.472 28 F N 2.932 122.848 119.950 -0.057 0.000 2.102 28 F HA -0.060 4.475 4.527 0.014 0.000 0.298 28 F C 2.290 178.106 175.800 0.028 0.000 1.105 28 F CA 1.074 59.060 58.000 -0.023 0.000 1.239 28 F CB -0.890 38.070 39.000 -0.067 0.000 0.991 28 F HN 0.161 nan 8.300 nan 0.000 0.474 29 A N 0.742 123.369 122.820 -0.322 0.000 1.902 29 A HA -0.190 4.140 4.320 0.016 0.000 0.217 29 A C 2.283 179.766 177.584 -0.168 0.000 1.181 29 A CA 1.887 53.709 52.037 -0.359 0.000 0.623 29 A CB -0.744 18.159 19.000 -0.161 0.000 0.818 29 A HN 0.500 nan 8.150 nan 0.000 0.443 30 K N -0.358 119.986 120.400 -0.093 0.000 2.097 30 K HA -0.052 4.277 4.320 0.016 0.000 0.206 30 K C 2.321 178.900 176.600 -0.036 0.000 1.049 30 K CA 1.067 57.330 56.287 -0.041 0.000 0.933 30 K CB -0.317 32.169 32.500 -0.023 0.000 0.717 30 K HN 0.447 nan 8.250 nan 0.000 0.442 31 A N 1.181 123.970 122.820 -0.051 0.000 1.877 31 A HA -0.173 4.157 4.320 0.016 0.000 0.216 31 A C 2.000 179.557 177.584 -0.046 0.000 1.186 31 A CA 1.124 53.139 52.037 -0.036 0.000 0.620 31 A CB -0.711 18.284 19.000 -0.007 0.000 0.822 31 A HN 0.324 nan 8.150 nan 0.000 0.443 32 F N 0.606 120.392 119.950 -0.274 0.000 2.095 32 F HA -0.177 4.359 4.527 0.015 0.000 0.298 32 F C 1.997 177.706 175.800 -0.151 0.000 1.104 32 F CA 1.897 59.743 58.000 -0.257 0.000 1.232 32 F CB -0.186 38.536 39.000 -0.463 0.000 0.987 32 F HN 0.177 nan 8.300 nan 0.000 0.475 33 I N -0.710 119.927 120.570 0.111 0.000 2.286 33 I HA -0.311 3.869 4.170 0.016 0.000 0.248 33 I C 2.312 178.407 176.117 -0.037 0.000 1.115 33 I CA 1.395 62.730 61.300 0.060 0.000 1.392 33 I CB -0.565 37.472 38.000 0.062 0.000 1.065 33 I HN 0.068 nan 8.210 nan 0.000 0.418 34 S N 0.588 116.257 115.700 -0.051 0.000 2.423 34 S HA -0.102 4.377 4.470 0.016 0.000 0.231 34 S C 1.729 176.274 174.600 -0.092 0.000 1.014 34 S CA 1.024 59.189 58.200 -0.059 0.000 0.965 34 S CB -0.069 63.105 63.200 -0.043 0.000 0.785 34 S HN 0.484 nan 8.310 nan 0.000 0.495 35 K N 1.102 121.412 120.400 -0.150 0.000 2.352 35 K HA 0.368 4.698 4.320 0.016 0.000 0.194 35 K C 0.702 177.168 176.600 -0.224 0.000 1.038 35 K CA 0.154 56.337 56.287 -0.174 0.000 1.023 35 K CB 0.128 32.519 32.500 -0.183 0.000 0.840 35 K HN 0.225 nan 8.250 nan 0.000 0.519 36 A N 2.413 125.061 122.820 -0.286 0.000 2.425 36 A HA 0.015 4.344 4.320 0.016 0.000 0.242 36 A C -0.182 177.323 177.584 -0.131 0.000 1.077 36 A CA -0.223 51.655 52.037 -0.264 0.000 0.781 36 A CB -0.077 18.768 19.000 -0.257 0.000 1.020 36 A HN 0.360 nan 8.150 nan 0.000 0.494 37 N N 2.219 120.856 118.700 -0.104 0.000 2.968 37 N HA 0.156 4.906 4.740 0.016 0.000 0.271 37 N C -0.491 175.000 175.510 -0.032 0.000 1.174 37 N CA -0.496 52.516 53.050 -0.062 0.000 1.096 37 N CB -0.109 38.343 38.487 -0.058 0.000 1.403 37 N HN 0.466 nan 8.380 nan 0.000 0.522 38 I N 2.078 122.635 120.570 -0.021 0.000 2.533 38 I HA 0.250 4.429 4.170 0.016 0.000 0.284 38 I C 1.118 177.240 176.117 0.009 0.000 1.109 38 I CA 0.397 61.702 61.300 0.009 0.000 1.412 38 I CB 0.326 38.338 38.000 0.019 0.000 1.396 38 I HN 0.460 nan 8.210 nan 0.000 0.543 39 G N 7.964 116.776 108.800 0.019 0.000 2.519 39 G HA2 0.364 4.334 3.960 0.016 0.000 0.292 39 G HA3 0.364 4.334 3.960 0.016 0.000 0.292 39 G C -2.566 172.341 174.900 0.012 0.000 1.507 39 G CA -0.473 44.634 45.100 0.012 0.000 0.806 39 G HN 0.279 nan 8.290 nan 0.000 0.523 40 P HA -0.061 nan 4.420 nan 0.000 0.222 40 P C 1.019 178.305 177.300 -0.024 0.000 1.147 40 P CA 0.818 63.915 63.100 -0.005 0.000 0.790 40 P CB 0.375 32.074 31.700 -0.001 0.000 0.780 41 R N -2.132 118.356 120.500 -0.019 0.000 2.437 41 R HA 0.219 4.569 4.340 0.016 0.000 0.257 41 R C 0.861 177.147 176.300 -0.023 0.000 0.927 41 R CA -0.320 55.764 56.100 -0.026 0.000 1.078 41 R CB 0.224 30.511 30.300 -0.021 0.000 1.161 41 R HN 0.142 nan 8.270 nan 0.000 0.529 42 L N -0.532 120.681 121.223 -0.016 0.000 2.666 42 L HA 0.353 4.703 4.340 0.016 0.000 0.213 42 L C 0.583 177.451 176.870 -0.005 0.000 1.734 42 L CA 0.328 55.160 54.840 -0.013 0.000 2.979 42 L CB -0.252 41.800 42.059 -0.013 0.000 2.784 42 L HN -0.229 nan 8.230 nan 0.000 0.797 43 T N 1.925 116.484 114.554 0.009 0.000 2.837 43 T HA 0.483 4.843 4.350 0.016 0.000 0.285 43 T C -0.327 174.420 174.700 0.078 0.000 0.984 43 T CA -0.414 61.709 62.100 0.039 0.000 1.049 43 T CB 1.148 70.036 68.868 0.033 0.000 0.947 43 T HN 0.124 nan 8.240 nan 0.000 0.472 44 Q N 2.264 122.139 119.800 0.125 0.000 2.330 44 Q HA 0.518 4.868 4.340 0.016 0.000 0.269 44 Q C -1.145 175.101 176.000 0.410 0.000 1.022 44 Q CA -0.573 55.366 55.803 0.226 0.000 0.796 44 Q CB 2.591 31.414 28.738 0.143 0.000 1.271 44 Q HN 0.414 nan 8.270 nan 0.000 0.450 45 V N 1.400 121.536 119.914 0.370 0.000 2.495 45 V HA 0.548 4.678 4.120 0.016 0.000 0.298 45 V C -0.118 176.073 176.094 0.161 0.000 1.031 45 V CA -0.531 61.951 62.300 0.304 0.000 0.871 45 V CB 1.868 33.835 31.823 0.240 0.000 0.988 45 V HN 0.720 nan 8.190 nan 0.000 0.432 46 S N 3.506 119.167 115.700 -0.064 0.000 2.513 46 S HA 0.797 5.277 4.470 0.016 0.000 0.299 46 S C -1.040 173.457 174.600 -0.171 0.000 1.087 46 S CA -0.484 57.521 58.200 -0.325 0.000 1.012 46 S CB 1.790 64.372 63.200 -1.029 0.000 1.044 46 S HN 0.485 nan 8.310 nan 0.000 0.485 47 V N 5.373 125.209 119.914 -0.131 0.000 2.378 47 V HA 0.589 4.719 4.120 0.016 0.000 0.288 47 V C -0.949 175.102 176.094 -0.072 0.000 1.016 47 V CA -0.604 61.650 62.300 -0.077 0.000 0.840 47 V CB 0.973 32.767 31.823 -0.047 0.000 0.994 47 V HN 0.747 nan 8.190 nan 0.000 0.431 48 L N 4.524 125.726 121.223 -0.034 0.000 2.301 48 L HA 0.774 5.124 4.340 0.016 0.000 0.264 48 L C -0.158 176.750 176.870 0.063 0.000 1.016 48 L CA -0.274 54.558 54.840 -0.014 0.000 0.821 48 L CB 2.126 44.183 42.059 -0.002 0.000 1.346 48 L HN 0.867 nan 8.230 nan 0.000 0.429 49 Q N 0.519 120.360 119.800 0.068 0.000 2.416 49 Q HA 0.665 5.015 4.340 0.016 0.000 0.281 49 Q C -1.783 174.279 176.000 0.103 0.000 1.067 49 Q CA -0.959 54.915 55.803 0.118 0.000 0.809 49 Q CB 2.264 31.105 28.738 0.171 0.000 1.418 49 Q HN 0.485 nan 8.270 nan 0.000 0.411 50 Y N -0.786 119.517 120.300 0.005 0.000 2.549 50 Y HA 0.974 5.533 4.550 0.015 0.000 0.339 50 Y C 0.058 175.934 175.900 -0.040 0.000 1.053 50 Y CA -0.230 57.842 58.100 -0.047 0.000 1.105 50 Y CB 1.985 40.425 38.460 -0.033 0.000 1.258 50 Y HN 0.955 nan 8.280 nan 0.000 0.478 51 G N 0.185 109.038 108.800 0.088 0.000 2.818 51 G HA2 0.107 4.077 3.960 0.016 0.000 0.109 51 G HA3 0.107 4.077 3.960 0.016 0.000 0.109 51 G C 0.079 174.991 174.900 0.021 0.000 1.206 51 G CA -0.107 44.994 45.100 0.002 0.000 1.243 51 G HN 0.534 nan 8.290 nan 0.000 0.609 52 S N 0.235 115.917 115.700 -0.029 0.000 2.383 52 S HA 0.080 4.560 4.470 0.016 0.000 0.229 52 S C 1.151 175.726 174.600 -0.040 0.000 1.030 52 S CA 1.667 59.848 58.200 -0.031 0.000 1.002 52 S CB -0.659 62.514 63.200 -0.045 0.000 0.829 52 S HN 0.722 nan 8.310 nan 0.000 0.467 53 I N -2.630 117.901 120.570 -0.066 0.000 3.095 53 I HA 0.522 4.702 4.170 0.016 0.000 0.310 53 I C -1.274 174.747 176.117 -0.160 0.000 1.196 53 I CA -1.010 60.219 61.300 -0.118 0.000 0.985 53 I CB 2.206 40.127 38.000 -0.132 0.000 1.250 53 I HN -0.335 nan 8.210 nan 0.000 0.446 54 T N 1.871 116.230 114.554 -0.324 0.000 2.767 54 T HA 0.438 4.798 4.350 0.016 0.000 0.288 54 T C -0.176 174.205 174.700 -0.530 0.000 0.963 54 T CA -0.193 61.659 62.100 -0.414 0.000 1.019 54 T CB 1.222 69.733 68.868 -0.595 0.000 0.923 54 T HN 0.650 nan 8.240 nan 0.000 0.468 55 T N 3.363 117.742 114.554 -0.293 0.000 2.823 55 T HA 0.542 4.902 4.350 0.016 0.000 0.279 55 T C 0.036 174.638 174.700 -0.163 0.000 0.998 55 T CA -0.534 61.437 62.100 -0.214 0.000 0.994 55 T CB 0.584 69.377 68.868 -0.124 0.000 0.960 55 T HN 0.426 nan 8.240 nan 0.000 0.448 56 I N 3.311 123.788 120.570 -0.154 0.000 2.306 56 I HA 0.257 4.437 4.170 0.016 0.000 0.288 56 I C 0.541 176.592 176.117 -0.110 0.000 1.036 56 I CA -0.306 60.881 61.300 -0.189 0.000 1.221 56 I CB 1.034 38.836 38.000 -0.331 0.000 1.385 56 I HN 0.662 nan 8.210 nan 0.000 0.472 57 D N 4.552 124.905 120.400 -0.078 0.000 2.380 57 D HA 0.098 4.748 4.640 0.016 0.000 0.212 57 D C 0.277 176.563 176.300 -0.024 0.000 1.021 57 D CA 1.049 55.030 54.000 -0.031 0.000 0.884 57 D CB 1.153 41.956 40.800 0.005 0.000 1.001 57 D HN 0.189 nan 8.370 nan 0.000 0.506 58 V N 4.289 124.175 119.914 -0.046 0.000 2.340 58 V HA 0.249 4.378 4.120 0.016 0.000 0.277 58 V C -2.258 173.795 176.094 -0.069 0.000 1.017 58 V CA -1.357 60.927 62.300 -0.027 0.000 0.820 58 V CB 2.236 34.051 31.823 -0.013 0.000 1.028 58 V HN -0.053 nan 8.190 nan 0.000 0.436 59 P HA 0.205 nan 4.420 nan 0.000 0.282 59 P C -0.405 176.940 177.300 0.075 0.000 1.287 59 P CA -0.757 62.354 63.100 0.019 0.000 0.792 59 P CB 1.089 32.868 31.700 0.132 0.000 1.163 60 W N 0.106 121.563 121.300 0.262 0.000 2.181 60 W HA 0.236 4.905 4.660 0.015 0.000 0.335 60 W C 0.876 177.459 176.519 0.106 0.000 1.310 60 W CA 0.040 57.459 57.345 0.122 0.000 1.226 60 W CB -0.047 29.424 29.460 0.018 0.000 1.155 60 W HN 0.396 nan 8.180 nan 0.000 0.565 61 N N 0.755 119.661 118.700 0.342 0.000 2.454 61 N HA 0.220 4.970 4.740 0.016 0.000 0.291 61 N C -0.000 175.604 175.510 0.157 0.000 1.079 61 N CA -0.469 52.707 53.050 0.210 0.000 0.893 61 N CB 1.632 40.224 38.487 0.174 0.000 1.512 61 N HN 0.211 nan 8.380 nan 0.000 0.497 62 V N 1.988 121.970 119.914 0.114 0.000 2.626 62 V HA -0.033 4.097 4.120 0.016 0.000 0.252 62 V C 0.555 176.684 176.094 0.059 0.000 1.067 62 V CA 0.967 63.309 62.300 0.070 0.000 1.081 62 V CB -0.049 31.804 31.823 0.050 0.000 0.686 62 V HN 0.572 nan 8.190 nan 0.000 0.468 63 V N 3.078 123.034 119.914 0.070 0.000 2.271 63 V HA 0.290 4.420 4.120 0.016 0.000 0.259 63 V C -2.278 173.859 176.094 0.072 0.000 1.030 63 V CA -1.336 60.999 62.300 0.058 0.000 0.957 63 V CB 0.659 32.516 31.823 0.056 0.000 1.186 63 V HN 0.376 nan 8.190 nan 0.000 0.471 64 P HA 0.358 nan 4.420 nan 0.000 0.281 64 P C -0.536 176.779 177.300 0.025 0.000 1.252 64 P CA -0.015 63.127 63.100 0.072 0.000 0.778 64 P CB 1.545 33.296 31.700 0.086 0.000 0.895 65 E N 2.732 122.931 120.200 -0.000 0.000 2.185 65 E HA 0.128 4.488 4.350 0.016 0.000 0.261 65 E C 0.730 177.280 176.600 -0.083 0.000 0.879 65 E CA -0.695 55.638 56.400 -0.112 0.000 0.756 65 E CB 2.050 31.545 29.700 -0.342 0.000 1.152 65 E HN 0.367 nan 8.360 nan 0.000 0.416 66 K N 1.591 121.956 120.400 -0.057 0.000 2.089 66 K HA -0.260 4.070 4.320 0.016 0.000 0.210 66 K C 1.812 178.400 176.600 -0.020 0.000 1.048 66 K CA 1.864 58.136 56.287 -0.025 0.000 0.926 66 K CB 0.007 32.490 32.500 -0.028 0.000 0.714 66 K HN 0.481 nan 8.250 nan 0.000 0.448 67 A N 1.101 123.878 122.820 -0.071 0.000 1.940 67 A HA -0.214 4.116 4.320 0.016 0.000 0.219 67 A C 1.749 179.395 177.584 0.103 0.000 1.176 67 A CA 1.710 53.733 52.037 -0.024 0.000 0.631 67 A CB -0.655 18.298 19.000 -0.078 0.000 0.814 67 A HN 0.286 nan 8.150 nan 0.000 0.446 68 H N -0.302 118.780 119.070 0.020 0.000 2.395 68 H HA 0.079 4.645 4.556 0.016 0.000 0.299 68 H C 2.042 177.385 175.328 0.025 0.000 1.070 68 H CA 1.162 57.224 56.048 0.024 0.000 1.356 68 H CB -0.548 29.231 29.762 0.028 0.000 1.401 68 H HN 0.418 nan 8.280 nan 0.000 0.524 69 L N 0.031 121.343 121.223 0.148 0.000 2.012 69 L HA -0.186 4.164 4.340 0.016 0.000 0.210 69 L C 2.440 179.351 176.870 0.068 0.000 1.073 69 L CA 1.060 55.956 54.840 0.095 0.000 0.748 69 L CB -0.581 41.523 42.059 0.074 0.000 0.891 69 L HN 0.189 nan 8.230 nan 0.000 0.431 70 L N -1.018 120.240 121.223 0.059 0.000 2.046 70 L HA -0.202 4.147 4.340 0.016 0.000 0.208 70 L C 2.727 179.624 176.870 0.045 0.000 1.077 70 L CA 1.150 56.014 54.840 0.040 0.000 0.747 70 L CB -0.623 41.454 42.059 0.030 0.000 0.896 70 L HN 0.208 nan 8.230 nan 0.000 0.432 71 S N 0.047 115.787 115.700 0.067 0.000 2.368 71 S HA -0.143 4.336 4.470 0.016 0.000 0.225 71 S C 1.889 176.513 174.600 0.041 0.000 1.030 71 S CA 1.108 59.341 58.200 0.056 0.000 0.999 71 S CB -0.242 62.999 63.200 0.069 0.000 0.844 71 S HN 0.160 nan 8.310 nan 0.000 0.459 72 L N 1.196 122.446 121.223 0.045 0.000 2.093 72 L HA -0.007 4.343 4.340 0.016 0.000 0.208 72 L C 2.266 179.155 176.870 0.031 0.000 1.085 72 L CA 1.189 56.049 54.840 0.034 0.000 0.755 72 L CB -1.027 41.055 42.059 0.039 0.000 0.904 72 L HN 0.164 nan 8.230 nan 0.000 0.435 73 V N -0.767 119.163 119.914 0.027 0.000 2.307 73 V HA -0.249 3.881 4.120 0.016 0.000 0.245 73 V C 2.212 178.322 176.094 0.026 0.000 1.045 73 V CA 1.525 63.834 62.300 0.016 0.000 1.024 73 V CB -0.544 31.277 31.823 -0.005 0.000 0.651 73 V HN 0.375 nan 8.190 nan 0.000 0.449 74 D N -0.033 120.384 120.400 0.027 0.000 2.149 74 D HA -0.184 4.465 4.640 0.016 0.000 0.194 74 D C 2.071 178.399 176.300 0.046 0.000 1.001 74 D CA 1.691 55.710 54.000 0.033 0.000 0.849 74 D CB -0.262 40.556 40.800 0.030 0.000 0.939 74 D HN 0.349 nan 8.370 nan 0.000 0.449 75 V N 0.513 120.454 119.914 0.044 0.000 3.041 75 V HA -0.053 4.077 4.120 0.016 0.000 0.260 75 V C 1.061 177.194 176.094 0.066 0.000 1.105 75 V CA 0.273 62.600 62.300 0.045 0.000 1.125 75 V CB -0.249 31.591 31.823 0.029 0.000 0.730 75 V HN 0.116 nan 8.190 nan 0.000 0.479 76 M N 1.093 120.750 119.600 0.094 0.000 2.250 76 M HA 0.155 4.645 4.480 0.016 0.000 0.337 76 M C -0.140 176.294 176.300 0.224 0.000 1.161 76 M CA 1.276 56.672 55.300 0.159 0.000 1.088 76 M CB 0.264 32.994 32.600 0.216 0.000 1.639 76 M HN 0.221 nan 8.290 nan 0.000 0.447 77 Q N 1.976 121.860 119.800 0.141 0.000 2.345 77 Q HA 0.321 4.671 4.340 0.016 0.000 0.275 77 Q C -1.048 174.762 176.000 -0.317 0.000 1.063 77 Q CA -0.782 55.012 55.803 -0.014 0.000 0.819 77 Q CB 2.544 31.263 28.738 -0.032 0.000 1.356 77 Q HN 0.751 nan 8.270 nan 0.000 0.418 78 R N 1.202 121.212 120.500 -0.817 0.000 2.640 78 R HA 0.061 4.410 4.340 0.016 0.000 0.270 78 R C 0.328 176.360 176.300 -0.446 0.000 1.024 78 R CA 0.096 55.602 56.100 -0.990 0.000 1.085 78 R CB 0.686 30.266 30.300 -1.199 0.000 0.963 78 R HN 0.441 nan 8.270 nan 0.000 0.426 79 E N 1.654 121.645 120.200 -0.350 0.000 2.158 79 E HA 0.028 4.388 4.350 0.016 0.000 0.191 79 E C 0.925 177.418 176.600 -0.178 0.000 0.982 79 E CA 1.343 57.619 56.400 -0.207 0.000 0.823 79 E CB -0.323 29.283 29.700 -0.157 0.000 0.766 79 E HN 0.918 nan 8.360 nan 0.000 0.468 80 G N -0.293 108.386 108.800 -0.202 0.000 2.795 80 G HA2 0.140 4.110 3.960 0.016 0.000 0.664 80 G HA3 0.140 4.110 3.960 0.016 0.000 0.664 80 G C 0.320 175.156 174.900 -0.107 0.000 1.381 80 G CA -0.183 44.826 45.100 -0.150 0.000 0.853 80 G HN 0.764 nan 8.290 nan 0.000 0.545 81 G N -0.861 107.889 108.800 -0.083 0.000 2.498 81 G HA2 0.434 4.403 3.960 0.016 0.000 0.651 81 G HA3 0.434 4.403 3.960 0.016 0.000 0.651 81 G C -2.426 172.453 174.900 -0.035 0.000 1.284 81 G CA 0.472 45.540 45.100 -0.054 0.000 0.950 81 G HN 1.475 nan 8.290 nan 0.000 0.511 82 P HA 0.411 nan 4.420 nan 0.000 0.274 82 P C -0.137 177.207 177.300 0.073 0.000 1.246 82 P CA -0.155 62.953 63.100 0.015 0.000 0.795 82 P CB 1.067 32.773 31.700 0.010 0.000 1.006 83 S N 1.202 116.966 115.700 0.107 0.000 3.036 83 S HA 0.122 4.601 4.470 0.016 0.000 0.301 83 S C 0.211 174.897 174.600 0.144 0.000 1.205 83 S CA -0.179 58.157 58.200 0.226 0.000 0.999 83 S CB -0.727 62.608 63.200 0.225 0.000 1.337 83 S HN 0.303 nan 8.310 nan 0.000 0.515 84 Q N 2.643 122.514 119.800 0.118 0.000 2.655 84 Q HA 0.342 4.691 4.340 0.016 0.000 0.228 84 Q C 0.680 176.615 176.000 -0.109 0.000 1.186 84 Q CA -0.182 55.628 55.803 0.012 0.000 1.004 84 Q CB 0.397 29.143 28.738 0.012 0.000 1.242 84 Q HN 0.643 nan 8.270 nan 0.000 0.558 85 I N 0.280 120.754 120.570 -0.160 0.000 2.286 85 I HA -0.174 4.006 4.170 0.016 0.000 0.245 85 I C 2.161 178.157 176.117 -0.202 0.000 1.104 85 I CA 1.097 62.202 61.300 -0.325 0.000 1.397 85 I CB -0.168 37.708 38.000 -0.207 0.000 1.072 85 I HN 0.705 nan 8.210 nan 0.000 0.417 86 G N 0.531 109.271 108.800 -0.099 0.000 2.446 86 G HA2 -0.355 3.614 3.960 0.016 0.000 0.217 86 G HA3 -0.355 3.614 3.960 0.016 0.000 0.217 86 G C 1.270 176.144 174.900 -0.042 0.000 1.168 86 G CA 1.470 46.537 45.100 -0.055 0.000 0.771 86 G HN 0.364 nan 8.290 nan 0.000 0.551 87 D N 0.300 120.674 120.400 -0.044 0.000 2.097 87 D HA 0.065 4.715 4.640 0.016 0.000 0.197 87 D C 2.745 179.039 176.300 -0.009 0.000 0.984 87 D CA 1.405 55.397 54.000 -0.013 0.000 0.826 87 D CB -0.261 40.529 40.800 -0.017 0.000 0.973 87 D HN 0.248 nan 8.370 nan 0.000 0.460 88 A N 0.001 122.761 122.820 -0.100 0.000 1.902 88 A HA -0.111 4.219 4.320 0.016 0.000 0.217 88 A C 2.110 179.688 177.584 -0.009 0.000 1.181 88 A CA 1.207 53.180 52.037 -0.106 0.000 0.623 88 A CB -0.868 17.905 19.000 -0.378 0.000 0.818 88 A HN 0.381 nan 8.150 nan 0.000 0.443 89 L N 0.007 121.194 121.223 -0.061 0.000 2.093 89 L HA 0.033 4.383 4.340 0.016 0.000 0.208 89 L C 2.358 179.263 176.870 0.058 0.000 1.085 89 L CA 2.149 56.988 54.840 -0.001 0.000 0.755 89 L CB -0.937 41.101 42.059 -0.034 0.000 0.904 89 L HN 0.295 nan 8.230 nan 0.000 0.435 90 G N -1.325 107.512 108.800 0.061 0.000 2.408 90 G HA2 -0.331 3.639 3.960 0.016 0.000 0.217 90 G HA3 -0.331 3.639 3.960 0.016 0.000 0.217 90 G C 1.572 176.544 174.900 0.119 0.000 1.150 90 G CA 0.782 45.928 45.100 0.076 0.000 0.776 90 G HN 0.458 nan 8.290 nan 0.000 0.542 91 F N 2.319 122.273 119.950 0.006 0.000 2.102 91 F HA 0.051 4.588 4.527 0.016 0.000 0.298 91 F C 2.813 178.644 175.800 0.051 0.000 1.105 91 F CA 1.544 59.553 58.000 0.015 0.000 1.239 91 F CB -0.179 38.810 39.000 -0.018 0.000 0.991 91 F HN 0.219 nan 8.300 nan 0.000 0.474 92 A N -0.241 122.737 122.820 0.264 0.000 1.933 92 A HA -0.142 4.188 4.320 0.016 0.000 0.218 92 A C 2.274 179.946 177.584 0.147 0.000 1.175 92 A CA 1.924 54.084 52.037 0.205 0.000 0.628 92 A CB -1.391 17.723 19.000 0.189 0.000 0.814 92 A HN 0.290 nan 8.150 nan 0.000 0.444 93 V N -0.299 119.676 119.914 0.101 0.000 2.407 93 V HA -0.259 3.871 4.120 0.016 0.000 0.248 93 V C 2.647 178.774 176.094 0.056 0.000 1.055 93 V CA 2.345 64.693 62.300 0.079 0.000 1.049 93 V CB -0.760 31.096 31.823 0.054 0.000 0.662 93 V HN 0.533 nan 8.190 nan 0.000 0.455 94 R N -1.495 119.010 120.500 0.008 0.000 2.115 94 R HA -0.104 4.246 4.340 0.016 0.000 0.226 94 R C 2.243 178.535 176.300 -0.014 0.000 1.100 94 R CA 1.247 57.330 56.100 -0.028 0.000 0.980 94 R CB -0.385 29.864 30.300 -0.085 0.000 0.875 94 R HN 0.590 nan 8.270 nan 0.000 0.445 95 Y N 0.104 120.289 120.300 -0.192 0.000 2.373 95 Y HA -0.048 4.512 4.550 0.016 0.000 0.293 95 Y C 1.586 177.636 175.900 0.251 0.000 1.129 95 Y CA 0.772 58.801 58.100 -0.118 0.000 1.226 95 Y CB 0.139 38.438 38.460 -0.269 0.000 1.000 95 Y HN -0.022 nan 8.280 nan 0.000 0.549 96 L N -0.330 121.021 121.223 0.214 0.000 2.341 96 L HA 0.012 4.361 4.340 0.016 0.000 0.214 96 L C 1.939 178.831 176.870 0.037 0.000 1.115 96 L CA 2.033 57.011 54.840 0.230 0.000 0.820 96 L CB -0.649 41.554 42.059 0.240 0.000 0.944 96 L HN 0.387 nan 8.230 nan 0.000 0.452 97 T N -5.197 109.370 114.554 0.022 0.000 3.085 97 T HA 0.171 4.530 4.350 0.016 0.000 0.264 97 T C 0.836 175.525 174.700 -0.018 0.000 1.019 97 T CA 0.008 62.099 62.100 -0.014 0.000 0.910 97 T CB -0.194 68.676 68.868 0.002 0.000 1.059 97 T HN 0.078 nan 8.240 nan 0.000 0.542 98 S N 2.930 118.626 115.700 -0.006 0.000 2.400 98 S HA 0.163 4.642 4.470 0.016 0.000 0.295 98 S C 1.663 176.262 174.600 -0.001 0.000 1.113 98 S CA -0.668 57.561 58.200 0.048 0.000 1.064 98 S CB 0.435 63.747 63.200 0.187 0.000 0.990 98 S HN 0.512 nan 8.310 nan 0.000 0.502 99 E N 6.751 126.935 120.200 -0.026 0.000 2.077 99 E HA -0.226 4.134 4.350 0.016 0.000 0.193 99 E C 1.782 178.348 176.600 -0.057 0.000 0.989 99 E CA 1.189 57.553 56.400 -0.061 0.000 0.800 99 E CB -0.613 29.056 29.700 -0.051 0.000 0.746 99 E HN 0.876 nan 8.360 nan 0.000 0.452 100 M N -0.472 119.096 119.600 -0.055 0.000 2.630 100 M HA 0.037 4.527 4.480 0.016 0.000 0.254 100 M C 0.992 177.178 176.300 -0.191 0.000 1.092 100 M CA 1.339 56.568 55.300 -0.119 0.000 1.087 100 M CB -0.577 31.933 32.600 -0.150 0.000 1.453 100 M HN 0.010 nan 8.290 nan 0.000 0.509 101 H N 0.394 119.472 119.070 0.014 0.000 2.582 101 H HA 0.315 4.881 4.556 0.016 0.000 0.269 101 H C 1.596 176.994 175.328 0.116 0.000 0.962 101 H CA 1.207 57.309 56.048 0.090 0.000 1.230 101 H CB 1.032 30.845 29.762 0.084 0.000 1.445 101 H HN 0.667 nan 8.280 nan 0.000 0.528 102 G N 0.203 109.015 108.800 0.020 0.000 2.485 102 G HA2 -0.145 3.825 3.960 0.016 0.000 0.181 102 G HA3 -0.145 3.825 3.960 0.016 0.000 0.181 102 G C 0.415 174.980 174.900 -0.558 0.000 0.999 102 G CA -0.066 44.962 45.100 -0.120 0.000 0.721 102 G HN 0.554 nan 8.290 nan 0.000 0.486 103 A N 0.611 122.933 122.820 -0.830 0.000 2.462 103 A HA 0.695 5.025 4.320 0.016 0.000 0.243 103 A C 0.594 177.875 177.584 -0.505 0.000 1.076 103 A CA 0.288 51.717 52.037 -1.013 0.000 0.773 103 A CB 0.163 18.739 19.000 -0.705 0.000 1.010 103 A HN 0.489 nan 8.150 nan 0.000 0.493 104 R N 2.950 123.184 120.500 -0.443 0.000 2.265 104 R HA 0.367 4.717 4.340 0.016 0.000 0.314 104 R C -2.131 174.056 176.300 -0.188 0.000 1.053 104 R CA -1.433 54.514 56.100 -0.255 0.000 0.931 104 R CB 0.387 30.562 30.300 -0.209 0.000 1.024 104 R HN 0.451 nan 8.270 nan 0.000 0.457 105 P HA -0.097 nan 4.420 nan 0.000 0.219 105 P C 0.669 177.923 177.300 -0.076 0.000 1.146 105 P CA 1.029 64.072 63.100 -0.094 0.000 0.808 105 P CB 0.364 32.020 31.700 -0.074 0.000 0.779 106 G N -1.675 107.079 108.800 -0.077 0.000 3.434 106 G HA2 0.420 4.390 3.960 0.016 0.000 0.258 106 G HA3 0.420 4.390 3.960 0.016 0.000 0.258 106 G C 0.257 175.122 174.900 -0.058 0.000 1.128 106 G CA 0.115 45.180 45.100 -0.058 0.000 0.792 106 G HN 0.363 nan 8.290 nan 0.000 0.539 107 A N 0.007 122.781 122.820 -0.078 0.000 2.295 107 A HA 0.759 5.089 4.320 0.016 0.000 0.318 107 A C 0.479 178.036 177.584 -0.044 0.000 1.134 107 A CA -0.321 51.674 52.037 -0.070 0.000 0.827 107 A CB 0.965 19.898 19.000 -0.113 0.000 1.136 107 A HN 0.167 nan 8.150 nan 0.000 0.493 108 S N 0.362 116.051 115.700 -0.019 0.000 2.576 108 S HA 0.341 4.821 4.470 0.016 0.000 0.276 108 S C -0.093 174.519 174.600 0.021 0.000 1.339 108 S CA 0.028 58.233 58.200 0.007 0.000 1.039 108 S CB 0.440 63.654 63.200 0.023 0.000 0.902 108 S HN 0.512 nan 8.310 nan 0.000 0.516 109 K N 1.496 121.921 120.400 0.042 0.000 2.244 109 K HA 0.765 5.095 4.320 0.016 0.000 0.260 109 K C -0.782 175.892 176.600 0.125 0.000 0.951 109 K CA -0.215 56.115 56.287 0.072 0.000 0.826 109 K CB 1.865 34.395 32.500 0.051 0.000 1.108 109 K HN 0.649 nan 8.250 nan 0.000 0.433 110 A N 1.547 124.470 122.820 0.172 0.000 2.549 110 A HA 0.717 5.047 4.320 0.016 0.000 0.297 110 A C -1.680 176.045 177.584 0.234 0.000 1.061 110 A CA -0.760 51.417 52.037 0.235 0.000 0.690 110 A CB 1.803 20.969 19.000 0.277 0.000 1.287 110 A HN 0.471 nan 8.150 nan 0.000 0.402 111 V N 2.508 122.578 119.914 0.259 0.000 2.577 111 V HA 0.633 4.762 4.120 0.016 0.000 0.303 111 V C -1.275 174.985 176.094 0.276 0.000 1.042 111 V CA -0.423 62.008 62.300 0.218 0.000 0.872 111 V CB 1.740 33.663 31.823 0.167 0.000 0.998 111 V HN 0.854 nan 8.190 nan 0.000 0.423 112 V N 8.541 128.588 119.914 0.221 0.000 2.333 112 V HA 0.483 4.613 4.120 0.016 0.000 0.274 112 V C 0.061 176.264 176.094 0.181 0.000 1.028 112 V CA -0.311 62.146 62.300 0.261 0.000 0.851 112 V CB 1.318 33.284 31.823 0.239 0.000 1.000 112 V HN 0.769 nan 8.190 nan 0.000 0.456 113 I N 5.867 126.532 120.570 0.159 0.000 2.354 113 I HA 0.452 4.631 4.170 0.016 0.000 0.292 113 I C -1.018 175.151 176.117 0.086 0.000 0.989 113 I CA -0.783 60.593 61.300 0.126 0.000 1.188 113 I CB 1.384 39.433 38.000 0.081 0.000 1.342 113 I HN 0.376 nan 8.210 nan 0.000 0.457 114 L N 8.394 129.685 121.223 0.113 0.000 2.290 114 L HA 0.416 4.766 4.340 0.016 0.000 0.284 114 L C -0.400 176.549 176.870 0.131 0.000 1.078 114 L CA -0.187 54.670 54.840 0.029 0.000 0.815 114 L CB 1.359 43.402 42.059 -0.026 0.000 1.162 114 L HN 0.291 nan 8.230 nan 0.000 0.435 115 V N 2.463 122.395 119.914 0.030 0.000 2.483 115 V HA 0.474 4.604 4.120 0.016 0.000 0.297 115 V C 0.545 176.686 176.094 0.078 0.000 1.027 115 V CA -0.169 62.181 62.300 0.082 0.000 0.855 115 V CB 1.546 33.346 31.823 -0.039 0.000 0.995 115 V HN 0.906 nan 8.190 nan 0.000 0.424 116 T N -1.214 113.466 114.554 0.209 0.000 3.016 116 T HA 0.298 4.658 4.350 0.016 0.000 0.271 116 T C 0.027 174.985 174.700 0.429 0.000 0.968 116 T CA 0.077 62.362 62.100 0.308 0.000 0.891 116 T CB 0.502 69.553 68.868 0.305 0.000 1.149 116 T HN 0.527 nan 8.240 nan 0.000 0.524 117 D N -0.096 120.498 120.400 0.323 0.000 2.664 117 D HA 0.530 5.179 4.640 0.016 0.000 0.292 117 D C -1.089 175.336 176.300 0.208 0.000 1.214 117 D CA -0.600 53.549 54.000 0.247 0.000 0.932 117 D CB 2.253 43.147 40.800 0.158 0.000 1.420 117 D HN -0.017 nan 8.370 nan 0.000 0.471 118 V N 0.900 120.897 119.914 0.138 0.000 2.583 118 V HA 0.319 4.449 4.120 0.016 0.000 0.287 118 V C 0.605 176.752 176.094 0.088 0.000 1.051 118 V CA -0.372 61.992 62.300 0.108 0.000 1.010 118 V CB 1.359 33.222 31.823 0.067 0.000 0.988 118 V HN 0.524 nan 8.190 nan 0.000 0.478 119 S N 2.783 118.527 115.700 0.073 0.000 2.528 119 S HA 0.132 4.611 4.470 0.016 0.000 0.277 119 S C 1.058 175.679 174.600 0.035 0.000 1.297 119 S CA -0.315 57.916 58.200 0.051 0.000 1.052 119 S CB 1.191 64.405 63.200 0.023 0.000 0.917 119 S HN 0.843 nan 8.310 nan 0.000 0.492 120 V N 1.573 121.506 119.914 0.032 0.000 2.970 120 V HA 0.143 4.273 4.120 0.016 0.000 0.260 120 V C 0.509 176.610 176.094 0.011 0.000 1.100 120 V CA 0.942 63.254 62.300 0.019 0.000 1.122 120 V CB -1.106 30.727 31.823 0.016 0.000 0.721 120 V HN 0.859 nan 8.190 nan 0.000 0.483 121 D N -0.490 119.915 120.400 0.008 0.000 2.414 121 D HA 0.400 5.050 4.640 0.016 0.000 0.241 121 D C -0.300 176.000 176.300 0.001 0.000 1.008 121 D CA -0.683 53.318 54.000 0.002 0.000 1.001 121 D CB 1.641 42.439 40.800 -0.002 0.000 1.277 121 D HN 0.040 nan 8.370 nan 0.000 0.538 122 S N -0.786 114.915 115.700 0.000 0.000 2.531 122 S HA 0.236 4.716 4.470 0.016 0.000 0.279 122 S C 1.111 175.708 174.600 -0.005 0.000 1.305 122 S CA -0.368 57.833 58.200 0.001 0.000 1.058 122 S CB 0.231 63.433 63.200 0.003 0.000 0.899 122 S HN 0.529 nan 8.310 nan 0.000 0.493 123 V N 2.120 122.030 119.914 -0.006 0.000 3.647 123 V HA 0.190 4.320 4.120 0.016 0.000 0.279 123 V C 1.345 177.434 176.094 -0.008 0.000 1.314 123 V CA 0.471 62.763 62.300 -0.014 0.000 1.125 123 V CB -0.361 31.451 31.823 -0.018 0.000 0.907 123 V HN 0.776 nan 8.190 nan 0.000 0.434 124 D N 2.300 122.698 120.400 -0.003 0.000 2.092 124 D HA -0.160 4.489 4.640 0.016 0.000 0.193 124 D C 2.253 178.552 176.300 -0.001 0.000 0.994 124 D CA 2.071 56.070 54.000 -0.001 0.000 0.828 124 D CB 0.095 40.896 40.800 0.001 0.000 0.963 124 D HN 0.614 nan 8.370 nan 0.000 0.450 125 A N 1.419 124.239 122.820 0.001 0.000 1.898 125 A HA -0.024 4.305 4.320 0.016 0.000 0.216 125 A C 2.355 179.942 177.584 0.005 0.000 1.181 125 A CA 2.007 54.046 52.037 0.004 0.000 0.620 125 A CB -0.614 18.390 19.000 0.007 0.000 0.819 125 A HN 0.250 nan 8.150 nan 0.000 0.442 126 A N -0.293 122.529 122.820 0.003 0.000 1.972 126 A HA 0.202 4.532 4.320 0.016 0.000 0.219 126 A C 2.400 179.986 177.584 0.003 0.000 1.169 126 A CA 1.876 53.916 52.037 0.006 0.000 0.635 126 A CB -0.776 18.225 19.000 0.001 0.000 0.810 126 A HN 0.998 nan 8.150 nan 0.000 0.446 127 A N -0.282 122.536 122.820 -0.004 0.000 1.968 127 A HA -0.090 4.240 4.320 0.016 0.000 0.217 127 A C 1.763 179.343 177.584 -0.006 0.000 1.169 127 A CA 1.623 53.655 52.037 -0.008 0.000 0.638 127 A CB -0.369 18.624 19.000 -0.012 0.000 0.812 127 A HN 0.429 nan 8.150 nan 0.000 0.446 128 D N 0.286 120.685 120.400 -0.003 0.000 2.084 128 D HA -0.037 4.612 4.640 0.016 0.000 0.196 128 D C 2.316 178.616 176.300 0.001 0.000 0.985 128 D CA 1.577 55.575 54.000 -0.002 0.000 0.826 128 D CB -0.502 40.298 40.800 0.000 0.000 0.978 128 D HN 0.363 nan 8.370 nan 0.000 0.456 129 A N 1.148 123.972 122.820 0.005 0.000 1.917 129 A HA -0.150 4.180 4.320 0.016 0.000 0.219 129 A C 2.304 179.895 177.584 0.011 0.000 1.182 129 A CA 2.551 54.594 52.037 0.010 0.000 0.633 129 A CB -0.758 18.251 19.000 0.015 0.000 0.819 129 A HN 0.253 nan 8.150 nan 0.000 0.448 130 A N 0.739 123.565 122.820 0.011 0.000 1.877 130 A HA -0.162 4.168 4.320 0.016 0.000 0.216 130 A C 2.185 179.771 177.584 0.003 0.000 1.186 130 A CA 2.027 54.072 52.037 0.013 0.000 0.620 130 A CB -0.500 18.506 19.000 0.011 0.000 0.822 130 A HN 0.728 nan 8.150 nan 0.000 0.443 131 R N 0.522 121.019 120.500 -0.006 0.000 2.115 131 R HA -0.057 4.293 4.340 0.016 0.000 0.230 131 R C 1.917 178.213 176.300 -0.006 0.000 1.111 131 R CA 2.051 58.144 56.100 -0.011 0.000 0.976 131 R CB -0.924 29.365 30.300 -0.017 0.000 0.870 131 R HN 0.473 nan 8.270 nan 0.000 0.445 132 S N -0.530 115.169 115.700 -0.002 0.000 2.561 132 S HA 0.075 4.555 4.470 0.016 0.000 0.225 132 S C 1.077 175.677 174.600 0.000 0.000 0.977 132 S CA 0.253 58.452 58.200 -0.001 0.000 0.926 132 S CB -0.184 63.016 63.200 -0.000 0.000 0.769 132 S HN 0.403 nan 8.310 nan 0.000 0.533 133 N N 1.417 120.119 118.700 0.004 0.000 2.214 133 N HA 0.222 4.972 4.740 0.016 0.000 0.214 133 N C -0.535 174.978 175.510 0.006 0.000 1.132 133 N CA -0.104 52.949 53.050 0.005 0.000 0.856 133 N CB 0.155 38.649 38.487 0.012 0.000 1.020 133 N HN 0.364 nan 8.380 nan 0.000 0.509 134 R N 0.165 120.667 120.500 0.003 0.000 3.416 134 R HA -0.125 4.224 4.340 0.016 0.000 0.263 134 R C -0.835 175.473 176.300 0.013 0.000 1.053 134 R CA 0.244 56.346 56.100 0.003 0.000 0.705 134 R CB -2.080 28.220 30.300 0.001 0.000 1.124 134 R HN -0.063 nan 8.270 nan 0.000 0.444 135 V N 1.186 121.111 119.914 0.018 0.000 2.370 135 V HA 0.157 4.287 4.120 0.016 0.000 0.279 135 V C 0.863 176.968 176.094 0.020 0.000 1.029 135 V CA -0.220 62.103 62.300 0.040 0.000 0.870 135 V CB 1.947 33.803 31.823 0.054 0.000 0.984 135 V HN 0.139 nan 8.190 nan 0.000 0.451 136 T N 5.251 119.824 114.554 0.032 0.000 2.761 136 T HA 0.374 4.733 4.350 0.016 0.000 0.296 136 T C -0.040 174.617 174.700 -0.071 0.000 0.934 136 T CA -0.138 61.923 62.100 -0.064 0.000 1.091 136 T CB 0.997 69.844 68.868 -0.035 0.000 0.896 136 T HN 0.368 nan 8.240 nan 0.000 0.515 137 V N 4.880 124.684 119.914 -0.184 0.000 2.394 137 V HA 0.411 4.541 4.120 0.016 0.000 0.282 137 V C -0.553 175.393 176.094 -0.247 0.000 1.031 137 V CA -0.742 61.505 62.300 -0.088 0.000 0.881 137 V CB 0.632 32.432 31.823 -0.038 0.000 0.982 137 V HN 0.780 nan 8.190 nan 0.000 0.451 138 F N 6.256 126.263 119.950 0.096 0.000 2.307 138 F HA 0.450 4.985 4.527 0.013 0.000 0.369 138 F C -2.325 173.532 175.800 0.094 0.000 1.076 138 F CA -2.639 55.447 58.000 0.143 0.000 1.149 138 F CB 1.201 40.377 39.000 0.294 0.000 1.410 138 F HN 0.325 nan 8.300 nan 0.000 0.481 139 P HA 0.252 nan 4.420 nan 0.000 0.287 139 P C -0.302 176.987 177.300 -0.019 0.000 1.281 139 P CA -0.037 63.086 63.100 0.037 0.000 0.781 139 P CB 0.988 32.675 31.700 -0.021 0.000 0.903 140 I N 3.146 123.670 120.570 -0.078 0.000 2.330 140 I HA 0.345 4.525 4.170 0.016 0.000 0.286 140 I C 0.957 176.914 176.117 -0.266 0.000 1.025 140 I CA -0.404 60.788 61.300 -0.180 0.000 1.197 140 I CB 1.331 39.179 38.000 -0.253 0.000 1.358 140 I HN 0.346 nan 8.210 nan 0.000 0.467 141 G N 7.420 115.977 108.800 -0.404 0.000 2.353 141 G HA2 0.662 4.632 3.960 0.016 0.000 0.284 141 G HA3 0.662 4.632 3.960 0.016 0.000 0.284 141 G C -0.549 174.143 174.900 -0.347 0.000 1.172 141 G CA -0.325 44.297 45.100 -0.797 0.000 0.854 141 G HN 0.532 nan 8.290 nan 0.000 0.485 142 I N 2.099 122.602 120.570 -0.111 0.000 2.436 142 I HA 0.614 4.794 4.170 0.016 0.000 0.289 142 I C 0.819 177.038 176.117 0.170 0.000 1.010 142 I CA 0.066 61.379 61.300 0.022 0.000 1.098 142 I CB 1.685 39.629 38.000 -0.093 0.000 1.266 142 I HN 0.969 nan 8.210 nan 0.000 0.434 143 G N 5.582 114.458 108.800 0.126 0.000 2.481 143 G HA2 -0.230 3.740 3.960 0.016 0.000 0.230 143 G HA3 -0.230 3.740 3.960 0.016 0.000 0.230 143 G C -0.223 174.711 174.900 0.057 0.000 1.210 143 G CA 0.342 45.480 45.100 0.064 0.000 0.936 143 G HN 0.829 nan 8.290 nan 0.000 0.583 144 D N -1.305 119.102 120.400 0.012 0.000 2.539 144 D HA 0.236 4.886 4.640 0.016 0.000 0.232 144 D C 1.530 177.746 176.300 -0.139 0.000 1.256 144 D CA -0.025 53.896 54.000 -0.132 0.000 0.810 144 D CB 0.106 40.879 40.800 -0.046 0.000 1.090 144 D HN 0.514 nan 8.370 nan 0.000 0.519 145 R N -0.277 120.230 120.500 0.011 0.000 2.308 145 R HA 0.167 4.517 4.340 0.016 0.000 0.202 145 R C -0.001 176.326 176.300 0.044 0.000 0.898 145 R CA -0.160 55.973 56.100 0.056 0.000 1.046 145 R CB 0.140 30.552 30.300 0.186 0.000 1.026 145 R HN 0.286 nan 8.270 nan 0.000 0.512 146 Y N -0.335 120.031 120.300 0.110 0.000 2.314 146 Y HA 0.299 4.858 4.550 0.015 0.000 0.334 146 Y C -0.186 175.747 175.900 0.056 0.000 1.266 146 Y CA -1.959 56.192 58.100 0.084 0.000 1.391 146 Y CB 0.290 38.799 38.460 0.081 0.000 1.306 146 Y HN -0.234 nan 8.280 nan 0.000 0.558 147 D N 1.414 121.973 120.400 0.264 0.000 2.359 147 D HA 0.387 5.037 4.640 0.016 0.000 0.230 147 D C 0.746 177.201 176.300 0.258 0.000 1.118 147 D CA 0.149 54.244 54.000 0.158 0.000 0.844 147 D CB 1.370 42.231 40.800 0.102 0.000 1.059 147 D HN 0.816 nan 8.370 nan 0.000 0.493 148 A N 4.059 127.009 122.820 0.217 0.000 1.948 148 A HA -0.126 4.204 4.320 0.016 0.000 0.220 148 A C 2.132 179.796 177.584 0.134 0.000 1.177 148 A CA 1.966 54.146 52.037 0.240 0.000 0.636 148 A CB -0.727 18.369 19.000 0.161 0.000 0.815 148 A HN 0.663 nan 8.150 nan 0.000 0.449 149 A N -0.889 121.985 122.820 0.089 0.000 1.940 149 A HA -0.232 4.098 4.320 0.016 0.000 0.219 149 A C 2.134 179.749 177.584 0.052 0.000 1.176 149 A CA 1.707 53.778 52.037 0.057 0.000 0.631 149 A CB -0.529 18.496 19.000 0.041 0.000 0.814 149 A HN 0.675 nan 8.150 nan 0.000 0.446 150 Q N -0.635 119.205 119.800 0.065 0.000 2.079 150 Q HA -0.037 4.313 4.340 0.016 0.000 0.200 150 Q C 2.125 178.146 176.000 0.034 0.000 0.974 150 Q CA 1.076 56.908 55.803 0.048 0.000 0.840 150 Q CB -0.271 28.502 28.738 0.059 0.000 0.898 150 Q HN 0.640 nan 8.270 nan 0.000 0.430 151 L N 0.481 121.732 121.223 0.047 0.000 2.043 151 L HA -0.245 4.105 4.340 0.016 0.000 0.212 151 L C 2.711 179.580 176.870 -0.002 0.000 1.075 151 L CA 1.274 56.113 54.840 -0.002 0.000 0.752 151 L CB -0.463 41.583 42.059 -0.022 0.000 0.891 151 L HN 0.272 nan 8.230 nan 0.000 0.432 152 R N 0.527 121.038 120.500 0.018 0.000 2.073 152 R HA -0.151 4.198 4.340 0.016 0.000 0.234 152 R C 2.158 178.456 176.300 -0.003 0.000 1.134 152 R CA 1.557 57.663 56.100 0.009 0.000 0.952 152 R CB -0.660 29.652 30.300 0.020 0.000 0.850 152 R HN 0.362 nan 8.270 nan 0.000 0.433 153 I N 0.936 121.507 120.570 0.002 0.000 2.151 153 I HA -0.337 3.843 4.170 0.016 0.000 0.243 153 I C 2.161 178.270 176.117 -0.014 0.000 1.080 153 I CA 0.917 62.215 61.300 -0.004 0.000 1.339 153 I CB -0.312 37.689 38.000 0.002 0.000 1.039 153 I HN 0.107 nan 8.210 nan 0.000 0.409 154 L N 0.783 121.996 121.223 -0.016 0.000 2.043 154 L HA -0.212 4.137 4.340 0.016 0.000 0.212 154 L C 2.648 179.495 176.870 -0.038 0.000 1.075 154 L CA 2.188 57.013 54.840 -0.024 0.000 0.752 154 L CB -1.435 40.610 42.059 -0.024 0.000 0.891 154 L HN 0.238 nan 8.230 nan 0.000 0.432 155 A N -1.451 121.341 122.820 -0.047 0.000 2.067 155 A HA 0.354 4.684 4.320 0.016 0.000 0.219 155 A C 1.356 178.891 177.584 -0.080 0.000 1.158 155 A CA 0.998 52.986 52.037 -0.081 0.000 0.661 155 A CB -0.820 18.135 19.000 -0.075 0.000 0.801 155 A HN 0.593 nan 8.150 nan 0.000 0.452 156 G N -1.655 107.115 108.800 -0.050 0.000 2.796 156 G HA2 -0.039 3.931 3.960 0.016 0.000 0.571 156 G HA3 -0.039 3.931 3.960 0.016 0.000 0.571 156 G C -2.970 171.909 174.900 -0.036 0.000 1.370 156 G CA -0.539 44.536 45.100 -0.042 0.000 0.856 156 G HN 0.241 nan 8.290 nan 0.000 0.538 157 P HA 0.395 nan 4.420 nan 0.000 0.263 157 P C 0.682 177.966 177.300 -0.026 0.000 1.195 157 P CA 2.000 65.086 63.100 -0.022 0.000 0.762 157 P CB 0.814 32.504 31.700 -0.017 0.000 0.799 158 A N 3.536 126.343 122.820 -0.021 0.000 2.832 158 A HA -0.158 4.171 4.320 0.016 0.000 0.280 158 A C 1.488 179.053 177.584 -0.032 0.000 1.464 158 A CA 1.186 53.211 52.037 -0.020 0.000 0.804 158 A CB -2.258 16.732 19.000 -0.017 0.000 1.020 158 A HN 0.688 nan 8.150 nan 0.000 0.563 159 G N -1.277 107.498 108.800 -0.042 0.000 3.233 159 G HA2 0.301 4.270 3.960 0.016 0.000 0.234 159 G HA3 0.301 4.270 3.960 0.016 0.000 0.234 159 G C 0.670 175.540 174.900 -0.050 0.000 1.137 159 G CA 1.181 46.240 45.100 -0.068 0.000 0.763 159 G HN 0.522 nan 8.290 nan 0.000 0.549 160 D N 1.102 121.488 120.400 -0.022 0.000 2.190 160 D HA -0.119 4.531 4.640 0.016 0.000 0.200 160 D C 2.348 178.654 176.300 0.010 0.000 0.992 160 D CA 1.155 55.153 54.000 -0.003 0.000 0.854 160 D CB 0.117 40.920 40.800 0.006 0.000 0.936 160 D HN 0.221 nan 8.370 nan 0.000 0.462 161 S N -0.384 115.324 115.700 0.012 0.000 2.555 161 S HA -0.004 4.475 4.470 0.016 0.000 0.230 161 S C 1.263 175.910 174.600 0.078 0.000 0.978 161 S CA 0.136 58.362 58.200 0.043 0.000 0.934 161 S CB -0.068 63.157 63.200 0.042 0.000 0.766 161 S HN 0.317 nan 8.310 nan 0.000 0.533 162 N N 0.860 119.578 118.700 0.029 0.000 2.373 162 N HA 0.097 4.846 4.740 0.016 0.000 0.181 162 N C -0.068 175.521 175.510 0.132 0.000 1.082 162 N CA 0.168 53.247 53.050 0.048 0.000 0.885 162 N CB 0.206 38.502 38.487 -0.319 0.000 0.977 162 N HN 0.164 nan 8.380 nan 0.000 0.462 163 V N 2.012 121.964 119.914 0.063 0.000 2.455 163 V HA 0.174 4.303 4.120 0.016 0.000 0.273 163 V C 0.288 176.407 176.094 0.041 0.000 1.045 163 V CA -0.374 61.950 62.300 0.040 0.000 0.976 163 V CB 1.287 33.116 31.823 0.010 0.000 0.993 163 V HN -0.193 nan 8.190 nan 0.000 0.475 164 V N 5.890 125.807 119.914 0.005 0.000 2.581 164 V HA 0.506 4.636 4.120 0.016 0.000 0.303 164 V C -0.057 175.987 176.094 -0.084 0.000 1.041 164 V CA -0.922 61.353 62.300 -0.042 0.000 0.907 164 V CB 1.926 33.676 31.823 -0.121 0.000 0.994 164 V HN 0.837 nan 8.190 nan 0.000 0.442 165 K N 4.575 124.945 120.400 -0.049 0.000 2.535 165 K HA 0.589 4.919 4.320 0.016 0.000 0.253 165 K C -1.721 174.871 176.600 -0.013 0.000 0.953 165 K CA -0.728 55.552 56.287 -0.012 0.000 0.863 165 K CB 1.837 34.383 32.500 0.078 0.000 1.111 165 K HN 0.270 nan 8.250 nan 0.000 0.431 166 L N 3.212 124.416 121.223 -0.032 0.000 2.325 166 L HA 0.240 4.590 4.340 0.016 0.000 0.278 166 L C 1.443 178.310 176.870 -0.005 0.000 1.023 166 L CA -0.024 54.788 54.840 -0.048 0.000 0.811 166 L CB 1.709 43.700 42.059 -0.113 0.000 1.249 166 L HN 0.640 nan 8.230 nan 0.000 0.431 167 Q N 2.090 121.880 119.800 -0.017 0.000 2.269 167 Q HA 0.134 4.483 4.340 0.016 0.000 0.201 167 Q C -0.136 175.838 176.000 -0.043 0.000 0.946 167 Q CA 0.641 56.439 55.803 -0.009 0.000 0.877 167 Q CB 0.488 29.221 28.738 -0.008 0.000 0.963 167 Q HN 0.498 nan 8.270 nan 0.000 0.472 168 R N -0.284 120.168 120.500 -0.080 0.000 2.807 168 R HA 0.324 4.674 4.340 0.016 0.000 0.276 168 R C 0.194 176.380 176.300 -0.189 0.000 0.979 168 R CA -0.573 55.448 56.100 -0.132 0.000 0.928 168 R CB 1.191 31.421 30.300 -0.118 0.000 1.191 168 R HN -0.011 nan 8.270 nan 0.000 0.471 169 I N 1.678 122.071 120.570 -0.294 0.000 2.614 169 I HA -0.116 4.064 4.170 0.016 0.000 0.258 169 I C 1.145 177.104 176.117 -0.265 0.000 1.189 169 I CA 1.680 62.775 61.300 -0.342 0.000 1.462 169 I CB 0.016 37.644 38.000 -0.621 0.000 1.092 169 I HN 0.618 nan 8.210 nan 0.000 0.442 170 E N 0.518 120.581 120.200 -0.229 0.000 2.268 170 E HA -0.150 4.210 4.350 0.016 0.000 0.195 170 E C 1.538 178.071 176.600 -0.112 0.000 0.995 170 E CA 0.934 57.241 56.400 -0.155 0.000 0.836 170 E CB -0.255 29.370 29.700 -0.126 0.000 0.763 170 E HN 0.498 nan 8.360 nan 0.000 0.491 171 D N -0.270 120.059 120.400 -0.120 0.000 2.317 171 D HA -0.071 4.579 4.640 0.016 0.000 0.211 171 D C 1.685 177.921 176.300 -0.107 0.000 0.966 171 D CA 0.182 54.124 54.000 -0.096 0.000 0.876 171 D CB 0.039 40.782 40.800 -0.094 0.000 0.927 171 D HN 0.127 nan 8.370 nan 0.000 0.519 172 L N 1.280 122.416 121.223 -0.146 0.000 1.976 172 L HA -0.039 4.311 4.340 0.016 0.000 0.209 172 L C -0.900 175.954 176.870 -0.026 0.000 1.071 172 L CA 1.991 56.716 54.840 -0.192 0.000 0.746 172 L CB -1.323 40.555 42.059 -0.301 0.000 0.890 172 L HN -0.071 nan 8.230 nan 0.000 0.432 173 P HA -0.155 nan 4.420 nan 0.000 0.215 173 P C 1.693 179.056 177.300 0.105 0.000 1.153 173 P CA 2.266 65.451 63.100 0.141 0.000 0.853 173 P CB -0.419 31.322 31.700 0.068 0.000 0.788 174 T N -3.092 111.486 114.554 0.039 0.000 2.929 174 T HA -0.204 4.155 4.350 0.016 0.000 0.271 174 T C 1.772 176.495 174.700 0.038 0.000 1.085 174 T CA 1.129 63.245 62.100 0.027 0.000 1.125 174 T CB -1.143 67.724 68.868 -0.001 0.000 0.874 174 T HN 0.031 nan 8.240 nan 0.000 0.494 175 M N 0.436 120.059 119.600 0.039 0.000 2.202 175 M HA -0.041 4.449 4.480 0.016 0.000 0.262 175 M C 1.696 178.060 176.300 0.107 0.000 1.063 175 M CA 1.584 56.903 55.300 0.032 0.000 1.097 175 M CB -0.065 32.507 32.600 -0.046 0.000 1.382 175 M HN 0.242 nan 8.290 nan 0.000 0.413 176 V N -0.412 119.600 119.914 0.163 0.000 2.581 176 V HA -0.118 4.011 4.120 0.016 0.000 0.240 176 V C 2.500 178.643 176.094 0.082 0.000 1.054 176 V CA 1.628 64.029 62.300 0.168 0.000 1.076 176 V CB -0.526 31.427 31.823 0.217 0.000 0.748 176 V HN 0.651 nan 8.190 nan 0.000 0.474 177 T N -0.074 114.519 114.554 0.064 0.000 2.684 177 T HA -0.114 4.245 4.350 0.016 0.000 0.267 177 T C 0.901 175.615 174.700 0.024 0.000 1.036 177 T CA 1.116 63.235 62.100 0.031 0.000 1.148 177 T CB -0.631 68.252 68.868 0.026 0.000 0.863 177 T HN 0.292 nan 8.240 nan 0.000 0.436 178 L N 2.616 123.858 121.223 0.031 0.000 2.334 178 L HA 0.590 4.940 4.340 0.016 0.000 0.286 178 L C 1.071 177.961 176.870 0.033 0.000 1.108 178 L CA -0.067 54.787 54.840 0.024 0.000 0.875 178 L CB -0.367 41.704 42.059 0.019 0.000 1.246 178 L HN 0.749 nan 8.230 nan 0.000 0.439 179 G N 2.721 111.537 108.800 0.027 0.000 2.661 179 G HA2 -0.204 3.766 3.960 0.016 0.000 0.685 179 G HA3 -0.204 3.766 3.960 0.016 0.000 0.685 179 G C -0.237 174.687 174.900 0.039 0.000 1.298 179 G CA -0.676 44.445 45.100 0.033 0.000 0.855 179 G HN 0.618 nan 8.290 nan 0.000 0.560 180 N N -0.392 118.334 118.700 0.044 0.000 2.307 180 N HA 0.159 4.908 4.740 0.016 0.000 0.248 180 N C 1.514 177.076 175.510 0.087 0.000 1.322 180 N CA 0.457 53.530 53.050 0.038 0.000 0.861 180 N CB 1.055 39.537 38.487 -0.008 0.000 1.303 180 N HN 0.375 nan 8.380 nan 0.000 0.498 181 S N 0.473 116.248 115.700 0.124 0.000 2.371 181 S HA -0.044 4.436 4.470 0.016 0.000 0.224 181 S C 1.494 176.198 174.600 0.174 0.000 1.029 181 S CA 0.496 58.791 58.200 0.160 0.000 0.978 181 S CB -0.181 63.104 63.200 0.141 0.000 0.833 181 S HN 0.341 nan 8.310 nan 0.000 0.466 182 F N 2.299 122.272 119.950 0.039 0.000 2.134 182 F HA -0.007 4.527 4.527 0.012 0.000 0.299 182 F C 1.746 177.538 175.800 -0.014 0.000 1.097 182 F CA 0.904 58.917 58.000 0.021 0.000 1.264 182 F CB -0.539 38.509 39.000 0.079 0.000 1.001 182 F HN 0.086 nan 8.300 nan 0.000 0.479 183 L N -0.766 120.419 121.223 -0.063 0.000 2.056 183 L HA -0.236 4.113 4.340 0.016 0.000 0.207 183 L C 2.561 179.357 176.870 -0.123 0.000 1.078 183 L CA 1.695 56.411 54.840 -0.206 0.000 0.749 183 L CB -0.927 40.998 42.059 -0.223 0.000 0.901 183 L HN 0.177 nan 8.230 nan 0.000 0.433 184 H N 0.469 119.466 119.070 -0.121 0.000 2.423 184 H HA -0.185 4.377 4.556 0.011 0.000 0.297 184 H C 2.121 177.402 175.328 -0.077 0.000 1.075 184 H CA 1.639 57.638 56.048 -0.081 0.000 1.342 184 H CB 0.063 29.802 29.762 -0.038 0.000 1.395 184 H HN 0.167 nan 8.280 nan 0.000 0.530 185 K N -0.393 119.870 120.400 -0.228 0.000 2.217 185 K HA -0.080 4.249 4.320 0.016 0.000 0.202 185 K C 1.788 178.242 176.600 -0.243 0.000 1.051 185 K CA 0.879 57.021 56.287 -0.242 0.000 0.952 185 K CB -0.066 32.374 32.500 -0.100 0.000 0.736 185 K HN 0.269 nan 8.250 nan 0.000 0.453 186 L N 1.339 122.329 121.223 -0.387 0.000 2.095 186 L HA 0.012 4.362 4.340 0.016 0.000 0.204 186 L C 0.844 177.632 176.870 -0.136 0.000 1.080 186 L CA 0.888 55.486 54.840 -0.404 0.000 0.759 186 L CB -0.272 41.467 42.059 -0.534 0.000 0.914 186 L HN 0.230 nan 8.230 nan 0.000 0.439 187 c N 0.000 118.544 118.600 -0.094 0.000 2.653 187 c HA 0.000 4.580 4.570 0.016 0.000 0.325 187 c CA 0.000 56.321 56.329 -0.014 0.000 1.963 187 c CB 0.000 42.518 42.510 0.014 0.000 2.134 187 c HN 0.000 nan 8.230 nan 0.000 0.568