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 2ai9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MLTMKDIIRD GHPTLRQKAA ELELPLTKEE KETLIAMREF LVNSQDEEIA DATA SEQUENCE KRYGLRSGVG LAAPQINISK RMIAVLIPDD GSGKSYDYML VNPKIVSHSV DATA SEQUENCE QEAYLPTGEG CLSVDDNVAG LVHRHNRITI KAKDIEGNDI QLRLKGYPAI DATA SEQUENCE VFQHEIDHLN GVMFYDHIDK NHPLQPHTDA VEV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.318 176.300 0.030 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 1 L N 2.600 123.862 121.223 0.066 0.000 2.380 1 L HA 0.695 5.035 4.340 -0.000 0.000 0.273 1 L C 0.543 177.539 176.870 0.211 0.000 1.138 1 L CA 0.086 54.977 54.840 0.085 0.000 0.832 1 L CB 1.240 43.312 42.059 0.021 0.000 1.124 1 L HN 0.973 nan 8.230 nan 0.000 0.454 2 T N -1.053 113.599 114.554 0.163 0.000 2.831 2 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 2 T C 0.967 175.795 174.700 0.213 0.000 1.070 2 T CA -0.974 61.279 62.100 0.256 0.000 1.010 2 T CB 1.171 70.161 68.868 0.204 0.000 1.264 2 T HN 0.335 nan 8.240 nan 0.000 0.532 3 M N 0.380 120.129 119.600 0.248 0.000 2.337 3 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 3 M C 1.769 178.111 176.300 0.069 0.000 1.067 3 M CA 1.502 56.898 55.300 0.160 0.000 1.074 3 M CB -1.466 31.230 32.600 0.159 0.000 1.395 3 M HN 0.696 nan 8.290 nan 0.000 0.431 4 K N 0.047 120.490 120.400 0.072 0.000 2.442 4 K HA -0.130 4.190 4.320 -0.000 0.000 0.198 4 K C 0.660 177.265 176.600 0.008 0.000 1.042 4 K CA 1.024 57.337 56.287 0.043 0.000 0.958 4 K CB -0.153 32.379 32.500 0.054 0.000 0.766 4 K HN 0.439 nan 8.250 nan 0.000 0.474 5 D N 0.115 120.500 120.400 -0.024 0.000 2.349 5 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 5 D C -0.171 176.053 176.300 -0.127 0.000 1.063 5 D CA 0.208 54.165 54.000 -0.072 0.000 0.847 5 D CB 0.382 41.127 40.800 -0.092 0.000 0.933 5 D HN 0.061 nan 8.370 nan 0.000 0.513 6 I N 3.026 123.522 120.570 -0.123 0.000 2.291 6 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 6 I C 0.428 176.491 176.117 -0.089 0.000 1.064 6 I CA -0.754 60.458 61.300 -0.147 0.000 1.269 6 I CB 0.462 38.381 38.000 -0.136 0.000 1.418 6 I HN -0.002 nan 8.210 nan 0.000 0.485 7 I N 4.229 124.723 120.570 -0.128 0.000 2.588 7 I HA 0.310 4.480 4.170 -0.000 0.000 0.283 7 I C 0.211 176.305 176.117 -0.037 0.000 1.119 7 I CA -0.450 60.796 61.300 -0.090 0.000 1.419 7 I CB 0.333 38.154 38.000 -0.300 0.000 1.394 7 I HN 0.464 nan 8.210 nan 0.000 0.562 8 R N 3.159 123.683 120.500 0.041 0.000 2.549 8 R HA 0.271 4.611 4.340 -0.000 0.000 0.267 8 R C -0.625 175.730 176.300 0.092 0.000 1.045 8 R CA -1.062 55.076 56.100 0.063 0.000 1.115 8 R CB 0.203 30.543 30.300 0.067 0.000 1.121 8 R HN 0.686 nan 8.270 nan 0.000 0.543 9 D N -0.207 120.255 120.400 0.104 0.000 2.531 9 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 9 D C 1.063 177.422 176.300 0.099 0.000 1.144 9 D CA 2.120 56.193 54.000 0.122 0.000 0.869 9 D CB 0.281 41.180 40.800 0.166 0.000 1.160 9 D HN 0.660 nan 8.370 nan 0.000 0.484 10 G N 2.994 111.854 108.800 0.100 0.000 2.617 10 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 10 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 10 G C 0.267 175.213 174.900 0.076 0.000 1.017 10 G CA -0.049 45.091 45.100 0.068 0.000 0.713 10 G HN 0.764 nan 8.290 nan 0.000 0.481 11 H N 2.926 122.002 119.070 0.010 0.000 2.964 11 H HA 0.379 4.935 4.556 -0.000 0.000 0.328 11 H C -0.745 174.582 175.328 -0.001 0.000 1.030 11 H CA -0.386 55.662 56.048 0.000 0.000 1.445 11 H CB 1.398 31.155 29.762 -0.007 0.000 1.449 11 H HN 0.086 nan 8.280 nan 0.000 0.581 12 P HA -0.188 nan 4.420 nan 0.000 0.216 12 P C 1.271 178.682 177.300 0.185 0.000 1.153 12 P CA 1.712 64.883 63.100 0.119 0.000 0.858 12 P CB 0.196 31.910 31.700 0.024 0.000 0.789 13 T N -0.398 114.368 114.554 0.354 0.000 2.803 13 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 13 T C 1.598 176.310 174.700 0.019 0.000 1.052 13 T CA 0.963 63.126 62.100 0.106 0.000 1.136 13 T CB -0.816 68.022 68.868 -0.051 0.000 0.864 13 T HN 0.114 nan 8.240 nan 0.000 0.467 14 L N -0.090 121.148 121.223 0.025 0.000 2.456 14 L HA 0.049 4.389 4.340 -0.000 0.000 0.224 14 L C 2.350 179.233 176.870 0.021 0.000 1.148 14 L CA 0.825 55.667 54.840 0.003 0.000 0.825 14 L CB -0.113 41.956 42.059 0.015 0.000 0.937 14 L HN -0.001 nan 8.230 nan 0.000 0.450 15 R N -1.114 119.404 120.500 0.029 0.000 2.437 15 R HA 0.174 4.514 4.340 -0.000 0.000 0.257 15 R C 0.454 176.759 176.300 0.009 0.000 0.927 15 R CA 0.036 56.143 56.100 0.011 0.000 1.078 15 R CB 0.235 30.543 30.300 0.014 0.000 1.161 15 R HN 0.327 nan 8.270 nan 0.000 0.529 16 Q N 0.051 119.860 119.800 0.015 0.000 2.308 16 Q HA 0.191 4.531 4.340 -0.000 0.000 0.207 16 Q C -0.478 175.525 176.000 0.005 0.000 1.035 16 Q CA -0.235 55.575 55.803 0.011 0.000 1.008 16 Q CB 0.783 29.530 28.738 0.016 0.000 1.168 16 Q HN -0.163 nan 8.270 nan 0.000 0.565 17 K N 0.249 120.652 120.400 0.005 0.000 2.265 17 K HA 0.468 4.788 4.320 -0.000 0.000 0.267 17 K C -1.142 175.460 176.600 0.005 0.000 0.994 17 K CA -0.374 55.916 56.287 0.004 0.000 0.860 17 K CB 1.144 33.647 32.500 0.005 0.000 1.099 17 K HN 0.650 nan 8.250 nan 0.000 0.448 18 A N 2.967 125.789 122.820 0.005 0.000 2.483 18 A HA 0.430 4.750 4.320 -0.000 0.000 0.238 18 A C -0.159 177.428 177.584 0.005 0.000 1.070 18 A CA -0.040 51.999 52.037 0.002 0.000 0.770 18 A CB 0.324 19.325 19.000 0.002 0.000 1.008 18 A HN 0.835 nan 8.150 nan 0.000 0.497 19 A N 1.955 124.777 122.820 0.004 0.000 2.310 19 A HA 0.522 4.842 4.320 -0.000 0.000 0.299 19 A C 0.344 177.933 177.584 0.007 0.000 1.147 19 A CA -0.562 51.479 52.037 0.006 0.000 0.818 19 A CB 0.171 19.173 19.000 0.004 0.000 1.096 19 A HN 0.878 nan 8.150 nan 0.000 0.495 20 E N 0.372 120.578 120.200 0.009 0.000 2.422 20 E HA 0.174 4.524 4.350 -0.000 0.000 0.260 20 E C -0.951 175.655 176.600 0.010 0.000 1.108 20 E CA 0.163 56.570 56.400 0.012 0.000 0.943 20 E CB 0.421 30.128 29.700 0.012 0.000 0.961 20 E HN 0.461 nan 8.360 nan 0.000 0.443 21 L N 2.303 123.534 121.223 0.012 0.000 2.322 21 L HA 0.157 4.497 4.340 -0.000 0.000 0.279 21 L C 0.399 177.276 176.870 0.011 0.000 1.036 21 L CA -0.266 54.581 54.840 0.011 0.000 0.807 21 L CB 1.044 43.111 42.059 0.013 0.000 1.226 21 L HN 0.283 nan 8.230 nan 0.000 0.433 22 E N 3.318 123.524 120.200 0.010 0.000 2.259 22 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 22 E C -0.835 175.771 176.600 0.010 0.000 1.027 22 E CA -0.511 55.895 56.400 0.009 0.000 0.838 22 E CB 1.391 31.095 29.700 0.008 0.000 1.066 22 E HN 0.247 nan 8.360 nan 0.000 0.401 23 L N 4.795 126.024 121.223 0.011 0.000 2.334 23 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 23 L C -1.459 175.417 176.870 0.010 0.000 1.075 23 L CA -1.616 53.231 54.840 0.012 0.000 0.804 23 L CB 0.186 42.253 42.059 0.014 0.000 1.174 23 L HN 0.318 nan 8.230 nan 0.000 0.438 24 P HA 0.332 nan 4.420 nan 0.000 0.277 24 P C -0.263 177.043 177.300 0.011 0.000 1.240 24 P CA -0.660 62.447 63.100 0.011 0.000 0.798 24 P CB 1.196 32.902 31.700 0.011 0.000 0.979 25 L N 0.728 121.959 121.223 0.013 0.000 2.468 25 L HA 0.200 4.540 4.340 -0.000 0.000 0.253 25 L C 1.484 178.360 176.870 0.009 0.000 1.237 25 L CA -0.266 54.581 54.840 0.011 0.000 0.823 25 L CB -0.261 41.806 42.059 0.013 0.000 1.124 25 L HN 0.567 nan 8.230 nan 0.000 0.504 26 T N -2.782 111.777 114.554 0.008 0.000 2.927 26 T HA 0.202 4.552 4.350 -0.000 0.000 0.281 26 T C 0.735 175.439 174.700 0.006 0.000 0.998 26 T CA -0.836 61.268 62.100 0.006 0.000 1.019 26 T CB 1.813 70.683 68.868 0.005 0.000 1.061 26 T HN 0.525 nan 8.240 nan 0.000 0.518 27 K N 0.773 121.177 120.400 0.006 0.000 2.059 27 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 27 K C 2.126 178.729 176.600 0.005 0.000 1.050 27 K CA 2.371 58.661 56.287 0.006 0.000 0.927 27 K CB -0.641 31.862 32.500 0.005 0.000 0.714 27 K HN 0.870 nan 8.250 nan 0.000 0.447 28 E N 0.116 120.318 120.200 0.004 0.000 2.077 28 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 28 E C 1.694 178.295 176.600 0.001 0.000 0.989 28 E CA 1.477 57.879 56.400 0.002 0.000 0.800 28 E CB -0.054 29.646 29.700 0.001 0.000 0.746 28 E HN 0.499 nan 8.360 nan 0.000 0.452 29 E N 0.302 120.503 120.200 0.002 0.000 2.110 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 29 E C 2.105 178.708 176.600 0.006 0.000 0.988 29 E CA 1.078 57.479 56.400 0.002 0.000 0.804 29 E CB 0.085 29.787 29.700 0.004 0.000 0.745 29 E HN 0.198 nan 8.360 nan 0.000 0.458 30 K N 0.787 121.192 120.400 0.008 0.000 2.057 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 30 K C 2.062 178.668 176.600 0.010 0.000 1.050 30 K CA 1.170 57.464 56.287 0.011 0.000 0.935 30 K CB -0.042 32.465 32.500 0.012 0.000 0.715 30 K HN 0.120 nan 8.250 nan 0.000 0.439 31 E N 0.139 120.343 120.200 0.007 0.000 2.110 31 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 31 E C 1.960 178.562 176.600 0.004 0.000 0.988 31 E CA 1.497 57.900 56.400 0.006 0.000 0.804 31 E CB -0.042 29.660 29.700 0.004 0.000 0.745 31 E HN 0.263 nan 8.360 nan 0.000 0.458 32 T N 1.443 115.997 114.554 -0.000 0.000 2.708 32 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 32 T C 1.815 176.513 174.700 -0.004 0.000 1.037 32 T CA 0.826 62.921 62.100 -0.008 0.000 1.146 32 T CB -0.224 68.635 68.868 -0.015 0.000 0.865 32 T HN 0.030 nan 8.240 nan 0.000 0.435 33 L N 0.880 122.105 121.223 0.004 0.000 2.056 33 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 33 L C 2.140 179.022 176.870 0.021 0.000 1.078 33 L CA 1.419 56.267 54.840 0.013 0.000 0.749 33 L CB -0.595 41.477 42.059 0.021 0.000 0.901 33 L HN 0.269 nan 8.230 nan 0.000 0.433 34 I N -0.703 119.879 120.570 0.019 0.000 2.286 34 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 34 I C 2.512 178.643 176.117 0.024 0.000 1.115 34 I CA 1.067 62.379 61.300 0.021 0.000 1.392 34 I CB -0.517 37.492 38.000 0.015 0.000 1.065 34 I HN 0.348 nan 8.210 nan 0.000 0.418 35 A N 0.614 123.447 122.820 0.021 0.000 1.898 35 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 35 A C 2.338 179.955 177.584 0.054 0.000 1.181 35 A CA 1.483 53.537 52.037 0.028 0.000 0.620 35 A CB -0.536 18.472 19.000 0.013 0.000 0.819 35 A HN 0.302 nan 8.150 nan 0.000 0.442 36 M N -1.162 118.457 119.600 0.032 0.000 2.080 36 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 36 M C 2.408 178.769 176.300 0.101 0.000 1.068 36 M CA 2.162 57.485 55.300 0.038 0.000 1.109 36 M CB -0.350 32.249 32.600 -0.001 0.000 1.342 36 M HN 0.529 nan 8.290 nan 0.000 0.405 37 R N 0.462 121.004 120.500 0.070 0.000 2.073 37 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 37 R C 2.008 178.349 176.300 0.069 0.000 1.134 37 R CA 1.909 58.050 56.100 0.068 0.000 0.952 37 R CB -0.209 30.117 30.300 0.044 0.000 0.850 37 R HN 0.166 nan 8.270 nan 0.000 0.433 38 E N 0.054 120.288 120.200 0.058 0.000 2.160 38 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 38 E C 1.498 178.121 176.600 0.038 0.000 0.991 38 E CA 1.321 57.740 56.400 0.031 0.000 0.810 38 E CB -0.400 29.312 29.700 0.020 0.000 0.742 38 E HN 0.460 nan 8.360 nan 0.000 0.466 39 F N 0.257 120.178 119.950 -0.048 0.000 2.113 39 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 39 F C 1.778 177.552 175.800 -0.043 0.000 1.103 39 F CA 1.336 59.303 58.000 -0.055 0.000 1.248 39 F CB -0.250 38.722 39.000 -0.046 0.000 0.999 39 F HN 0.015 nan 8.300 nan 0.000 0.475 40 L N -0.392 120.872 121.223 0.069 0.000 2.079 40 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 40 L C 2.348 179.142 176.870 -0.127 0.000 1.081 40 L CA 1.087 55.908 54.840 -0.032 0.000 0.752 40 L CB -0.941 41.165 42.059 0.077 0.000 0.896 40 L HN 0.089 nan 8.230 nan 0.000 0.433 41 V N 0.031 119.890 119.914 -0.092 0.000 2.223 41 V HA -0.284 3.836 4.120 -0.000 0.000 0.244 41 V C 2.224 178.230 176.094 -0.147 0.000 1.045 41 V CA 2.044 64.290 62.300 -0.090 0.000 1.000 41 V CB -0.712 31.074 31.823 -0.061 0.000 0.635 41 V HN 0.489 nan 8.190 nan 0.000 0.445 42 N N 0.927 119.507 118.700 -0.199 0.000 2.137 42 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 42 N C 2.089 177.428 175.510 -0.286 0.000 1.017 42 N CA 1.953 54.859 53.050 -0.241 0.000 0.859 42 N CB -0.512 37.795 38.487 -0.300 0.000 1.002 42 N HN 0.683 nan 8.380 nan 0.000 0.428 43 S N 0.074 115.520 115.700 -0.424 0.000 2.428 43 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 43 S C 1.669 176.155 174.600 -0.190 0.000 1.014 43 S CA 0.639 58.607 58.200 -0.386 0.000 0.957 43 S CB -0.117 62.744 63.200 -0.566 0.000 0.784 43 S HN 0.313 nan 8.310 nan 0.000 0.499 44 Q N 0.572 120.284 119.800 -0.148 0.000 2.425 44 Q HA 0.169 4.509 4.340 -0.000 0.000 0.204 44 Q C -0.272 175.692 176.000 -0.061 0.000 0.933 44 Q CA 0.261 56.017 55.803 -0.079 0.000 0.939 44 Q CB 0.002 28.709 28.738 -0.052 0.000 1.044 44 Q HN 0.630 nan 8.270 nan 0.000 0.513 45 D N 0.979 121.334 120.400 -0.075 0.000 2.435 45 D HA -0.004 4.636 4.640 -0.000 0.000 0.230 45 D C 0.553 176.832 176.300 -0.034 0.000 1.215 45 D CA 0.078 54.048 54.000 -0.049 0.000 0.947 45 D CB 0.451 41.219 40.800 -0.054 0.000 1.048 45 D HN 0.044 nan 8.370 nan 0.000 0.512 46 E N 1.709 121.894 120.200 -0.024 0.000 2.277 46 E HA -0.373 3.977 4.350 -0.000 0.000 0.216 46 E C 1.144 177.741 176.600 -0.005 0.000 1.068 46 E CA 1.426 57.817 56.400 -0.014 0.000 0.866 46 E CB 0.243 29.937 29.700 -0.010 0.000 0.749 46 E HN 0.578 nan 8.360 nan 0.000 0.465 47 E N 0.332 120.531 120.200 -0.001 0.000 2.012 47 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 47 E C 1.927 178.547 176.600 0.034 0.000 0.977 47 E CA 0.954 57.362 56.400 0.013 0.000 0.832 47 E CB -0.260 29.447 29.700 0.012 0.000 0.790 47 E HN 0.187 nan 8.360 nan 0.000 0.466 48 I N 1.049 121.641 120.570 0.038 0.000 2.381 48 I HA -0.346 3.824 4.170 -0.000 0.000 0.255 48 I C 2.264 178.446 176.117 0.109 0.000 1.140 48 I CA 1.133 62.485 61.300 0.086 0.000 1.404 48 I CB -0.449 37.553 38.000 0.003 0.000 1.075 48 I HN 0.232 nan 8.210 nan 0.000 0.433 49 A N 0.804 123.639 122.820 0.026 0.000 1.930 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 49 A C 2.328 179.949 177.584 0.062 0.000 1.175 49 A CA 1.453 53.498 52.037 0.013 0.000 0.627 49 A CB -0.329 18.652 19.000 -0.031 0.000 0.815 49 A HN 0.366 nan 8.150 nan 0.000 0.443 50 K N -0.560 119.871 120.400 0.052 0.000 2.057 50 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 50 K C 2.244 178.866 176.600 0.037 0.000 1.050 50 K CA 1.298 57.608 56.287 0.038 0.000 0.935 50 K CB -0.179 32.333 32.500 0.020 0.000 0.715 50 K HN 0.371 nan 8.250 nan 0.000 0.439 51 R N -0.194 120.339 120.500 0.055 0.000 2.115 51 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 51 R C 1.099 177.306 176.300 -0.156 0.000 1.111 51 R CA 1.262 57.327 56.100 -0.060 0.000 0.976 51 R CB -0.019 30.225 30.300 -0.094 0.000 0.870 51 R HN 0.266 nan 8.270 nan 0.000 0.445 52 Y N -0.664 119.634 120.300 -0.003 0.000 2.555 52 Y HA 0.292 4.842 4.550 -0.000 0.000 0.259 52 Y C 1.119 177.029 175.900 0.018 0.000 1.179 52 Y CA -0.058 58.048 58.100 0.009 0.000 1.230 52 Y CB 0.701 39.168 38.460 0.011 0.000 1.146 52 Y HN 0.154 nan 8.280 nan 0.000 0.526 53 G N 1.196 110.073 108.800 0.128 0.000 2.356 53 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 53 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 53 G C -0.485 174.475 174.900 0.100 0.000 1.022 53 G CA -0.152 45.002 45.100 0.089 0.000 0.961 53 G HN 0.128 nan 8.290 nan 0.000 0.510 54 L N 0.020 121.292 121.223 0.081 0.000 2.305 54 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 54 L C 1.157 178.035 176.870 0.012 0.000 1.085 54 L CA -0.404 54.456 54.840 0.033 0.000 0.813 54 L CB 1.176 43.165 42.059 -0.117 0.000 1.157 54 L HN 0.245 nan 8.230 nan 0.000 0.436 55 R N 1.424 121.958 120.500 0.057 0.000 2.265 55 R HA 0.219 4.559 4.340 -0.000 0.000 0.314 55 R C -0.011 176.297 176.300 0.014 0.000 1.053 55 R CA -0.272 55.857 56.100 0.048 0.000 0.931 55 R CB 1.235 31.587 30.300 0.087 0.000 1.024 55 R HN 0.699 nan 8.270 nan 0.000 0.457 56 S N 1.510 117.204 115.700 -0.011 0.000 2.552 56 S HA 0.277 4.747 4.470 -0.000 0.000 0.289 56 S C -0.013 174.594 174.600 0.010 0.000 1.304 56 S CA 0.178 58.361 58.200 -0.029 0.000 1.063 56 S CB 0.549 63.736 63.200 -0.021 0.000 0.848 56 S HN 0.762 nan 8.310 nan 0.000 0.499 57 G N 1.348 110.154 108.800 0.010 0.000 2.704 57 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 57 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 57 G C 0.050 174.978 174.900 0.046 0.000 1.421 57 G CA -0.171 44.963 45.100 0.057 0.000 0.870 57 G HN 1.318 nan 8.290 nan 0.000 0.492 58 V N -1.769 118.169 119.914 0.040 0.000 3.528 58 V HA 0.704 4.824 4.120 -0.000 0.000 0.294 58 V C 0.660 176.745 176.094 -0.015 0.000 1.404 58 V CA 0.664 62.976 62.300 0.021 0.000 1.065 58 V CB 0.286 32.124 31.823 0.025 0.000 0.904 58 V HN 1.370 nan 8.190 nan 0.000 0.435 59 G N 0.334 109.145 108.800 0.018 0.000 2.733 59 G HA2 0.674 4.634 3.960 -0.000 0.000 0.297 59 G HA3 0.674 4.634 3.960 -0.000 0.000 0.297 59 G C -2.215 172.729 174.900 0.073 0.000 1.422 59 G CA -0.677 44.426 45.100 0.006 0.000 0.942 59 G HN 0.422 nan 8.290 nan 0.000 0.510 60 L N 1.086 122.332 121.223 0.039 0.000 2.543 60 L HA 0.835 5.175 4.340 -0.000 0.000 0.265 60 L C -0.295 176.555 176.870 -0.032 0.000 0.945 60 L CA -0.456 54.384 54.840 0.000 0.000 0.869 60 L CB 1.853 43.906 42.059 -0.009 0.000 1.294 60 L HN 1.061 nan 8.230 nan 0.000 0.405 61 A N 3.361 126.129 122.820 -0.086 0.000 2.312 61 A HA 0.776 5.096 4.320 -0.000 0.000 0.326 61 A C 1.056 178.563 177.584 -0.128 0.000 1.172 61 A CA 0.010 52.000 52.037 -0.077 0.000 0.821 61 A CB 1.356 20.328 19.000 -0.048 0.000 1.166 61 A HN 1.301 nan 8.150 nan 0.000 0.493 62 A N 2.821 125.592 122.820 -0.082 0.000 1.917 62 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 62 A C -0.395 177.113 177.584 -0.127 0.000 1.182 62 A CA 2.264 54.245 52.037 -0.092 0.000 0.633 62 A CB -1.671 17.297 19.000 -0.054 0.000 0.819 62 A HN 0.601 nan 8.150 nan 0.000 0.448 63 P HA -0.179 nan 4.420 nan 0.000 0.220 63 P C 1.244 178.410 177.300 -0.223 0.000 1.144 63 P CA 1.380 64.391 63.100 -0.149 0.000 0.800 63 P CB -0.122 31.511 31.700 -0.111 0.000 0.772 64 Q N -0.768 118.869 119.800 -0.271 0.000 2.369 64 Q HA -0.025 4.315 4.340 -0.000 0.000 0.206 64 Q C 1.364 177.209 176.000 -0.257 0.000 0.963 64 Q CA 0.748 56.372 55.803 -0.298 0.000 0.894 64 Q CB -0.270 28.262 28.738 -0.344 0.000 0.965 64 Q HN 0.433 nan 8.270 nan 0.000 0.475 65 I N -2.856 117.578 120.570 -0.227 0.000 3.736 65 I HA 0.247 4.417 4.170 -0.000 0.000 0.338 65 I C -0.110 175.903 176.117 -0.174 0.000 1.558 65 I CA -0.411 60.768 61.300 -0.201 0.000 1.147 65 I CB -0.285 37.603 38.000 -0.188 0.000 1.275 65 I HN 0.113 nan 8.210 nan 0.000 0.454 66 N N 1.999 120.567 118.700 -0.220 0.000 2.735 66 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 66 N C -0.613 174.826 175.510 -0.119 0.000 1.083 66 N CA 0.196 53.118 53.050 -0.214 0.000 0.703 66 N CB -0.367 38.001 38.487 -0.198 0.000 1.005 66 N HN 0.587 nan 8.380 nan 0.000 0.550 67 I N 1.148 121.654 120.570 -0.107 0.000 2.437 67 I HA 0.047 4.217 4.170 -0.000 0.000 0.279 67 I C 0.523 176.605 176.117 -0.058 0.000 1.028 67 I CA -0.382 60.878 61.300 -0.067 0.000 1.142 67 I CB 1.575 39.539 38.000 -0.060 0.000 1.266 67 I HN 0.027 nan 8.210 nan 0.000 0.461 68 S N 6.803 122.479 115.700 -0.041 0.000 4.117 68 S HA 0.201 4.671 4.470 -0.000 0.000 0.191 68 S C -0.045 174.545 174.600 -0.017 0.000 1.308 68 S CA 0.017 58.200 58.200 -0.028 0.000 0.906 68 S CB -0.726 62.465 63.200 -0.014 0.000 1.565 68 S HN 0.454 nan 8.310 nan 0.000 0.439 69 K N 1.355 121.743 120.400 -0.019 0.000 2.435 69 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 69 K C -0.496 176.103 176.600 -0.003 0.000 0.954 69 K CA -0.912 55.370 56.287 -0.008 0.000 0.820 69 K CB 1.496 33.991 32.500 -0.008 0.000 1.292 69 K HN 0.183 nan 8.250 nan 0.000 0.436 70 R N 2.456 122.960 120.500 0.007 0.000 3.710 70 R HA 0.237 4.577 4.340 -0.000 0.000 0.201 70 R C -0.362 175.952 176.300 0.023 0.000 1.641 70 R CA 0.216 56.327 56.100 0.017 0.000 1.390 70 R CB -0.319 29.994 30.300 0.022 0.000 1.341 70 R HN 0.326 nan 8.270 nan 0.000 0.728 71 M N 3.063 122.674 119.600 0.018 0.000 2.457 71 M HA 0.560 5.040 4.480 -0.000 0.000 0.300 71 M C -0.486 175.829 176.300 0.024 0.000 1.141 71 M CA -0.962 54.354 55.300 0.026 0.000 0.901 71 M CB 2.544 35.153 32.600 0.016 0.000 1.687 71 M HN 0.268 nan 8.290 nan 0.000 0.449 72 I N -0.695 119.901 120.570 0.043 0.000 2.894 72 I HA 1.028 5.198 4.170 -0.000 0.000 0.302 72 I C -1.498 174.646 176.117 0.045 0.000 1.188 72 I CA -0.930 60.389 61.300 0.032 0.000 1.014 72 I CB 2.396 40.414 38.000 0.031 0.000 1.242 72 I HN 0.750 nan 8.210 nan 0.000 0.430 73 A N 4.115 126.948 122.820 0.021 0.000 2.356 73 A HA 0.829 5.149 4.320 -0.000 0.000 0.310 73 A C -1.203 176.375 177.584 -0.010 0.000 1.075 73 A CA -0.623 51.439 52.037 0.041 0.000 0.746 73 A CB 1.786 20.815 19.000 0.049 0.000 1.221 73 A HN 0.562 nan 8.150 nan 0.000 0.443 74 V N 2.715 122.627 119.914 -0.004 0.000 2.588 74 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 74 V C -1.098 175.023 176.094 0.046 0.000 1.042 74 V CA -0.385 61.851 62.300 -0.106 0.000 0.877 74 V CB 1.635 33.172 31.823 -0.477 0.000 0.996 74 V HN 0.807 nan 8.190 nan 0.000 0.425 75 L N 6.948 128.190 121.223 0.031 0.000 2.529 75 L HA 0.604 4.944 4.340 -0.000 0.000 0.258 75 L C -0.880 176.041 176.870 0.086 0.000 1.032 75 L CA 0.295 55.178 54.840 0.073 0.000 0.899 75 L CB 0.950 43.035 42.059 0.045 0.000 1.174 75 L HN 0.550 nan 8.230 nan 0.000 0.458 76 I N 5.619 126.284 120.570 0.158 0.000 2.312 76 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 76 I C -2.019 174.214 176.117 0.194 0.000 1.008 76 I CA -1.844 59.572 61.300 0.193 0.000 1.226 76 I CB 1.278 39.432 38.000 0.256 0.000 1.371 76 I HN 0.387 nan 8.210 nan 0.000 0.468 77 P HA 0.007 nan 4.420 nan 0.000 0.272 77 P C -0.572 176.792 177.300 0.107 0.000 1.223 77 P CA -0.363 62.794 63.100 0.095 0.000 0.784 77 P CB 0.483 32.221 31.700 0.063 0.000 0.923 78 D N 1.959 122.398 120.400 0.065 0.000 2.383 78 D HA -0.073 4.567 4.640 -0.000 0.000 0.275 78 D C 0.344 176.678 176.300 0.056 0.000 1.344 78 D CA 0.082 54.115 54.000 0.055 0.000 0.984 78 D CB -0.259 40.554 40.800 0.021 0.000 1.104 78 D HN 0.272 nan 8.370 nan 0.000 0.524 79 D N 2.777 123.224 120.400 0.079 0.000 2.407 79 D HA 0.005 4.645 4.640 -0.000 0.000 0.234 79 D C 1.480 177.798 176.300 0.030 0.000 1.029 79 D CA 0.792 54.824 54.000 0.054 0.000 0.937 79 D CB -0.171 40.667 40.800 0.064 0.000 0.882 79 D HN 0.553 nan 8.370 nan 0.000 0.531 80 G N -1.245 107.572 108.800 0.028 0.000 2.339 80 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.209 80 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.209 80 G C 0.689 175.600 174.900 0.018 0.000 1.015 80 G CA 0.287 45.397 45.100 0.017 0.000 0.635 80 G HN 0.574 nan 8.290 nan 0.000 0.499 81 S N -0.034 115.684 115.700 0.029 0.000 2.375 81 S HA 0.484 4.954 4.470 -0.000 0.000 0.231 81 S C 1.991 176.603 174.600 0.021 0.000 1.319 81 S CA 1.427 59.645 58.200 0.029 0.000 0.983 81 S CB 0.122 63.351 63.200 0.048 0.000 0.889 81 S HN 1.430 nan 8.310 nan 0.000 0.489 82 G N -0.277 108.534 108.800 0.019 0.000 2.724 82 G HA2 0.215 4.175 3.960 -0.000 0.000 0.205 82 G HA3 0.215 4.175 3.960 -0.000 0.000 0.205 82 G C -0.216 174.672 174.900 -0.020 0.000 1.112 82 G CA -0.274 44.825 45.100 -0.001 0.000 0.793 82 G HN 0.581 nan 8.290 nan 0.000 0.526 83 K N 1.287 121.686 120.400 -0.002 0.000 2.451 83 K HA 0.372 4.692 4.320 -0.000 0.000 0.280 83 K C -0.609 175.960 176.600 -0.051 0.000 1.020 83 K CA 0.319 56.574 56.287 -0.053 0.000 1.008 83 K CB 1.112 33.667 32.500 0.091 0.000 0.917 83 K HN 0.144 nan 8.250 nan 0.000 0.478 84 S N 3.149 118.697 115.700 -0.252 0.000 2.546 84 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 84 S C -1.887 172.513 174.600 -0.335 0.000 1.140 84 S CA -0.821 57.307 58.200 -0.120 0.000 0.920 84 S CB 0.575 63.732 63.200 -0.071 0.000 1.083 84 S HN 0.429 nan 8.310 nan 0.000 0.476 85 Y N 2.273 122.653 120.300 0.135 0.000 2.331 85 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 85 Y C -0.262 175.710 175.900 0.121 0.000 0.960 85 Y CA -0.891 57.347 58.100 0.231 0.000 1.130 85 Y CB 1.717 40.422 38.460 0.409 0.000 1.164 85 Y HN 0.614 nan 8.280 nan 0.000 0.458 86 D N 3.594 123.985 120.400 -0.015 0.000 2.375 86 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 86 D C -1.819 174.303 176.300 -0.296 0.000 1.235 86 D CA -0.391 53.550 54.000 -0.098 0.000 0.924 86 D CB 0.166 40.874 40.800 -0.153 0.000 1.143 86 D HN 0.410 nan 8.370 nan 0.000 0.529 87 Y N 1.390 121.797 120.300 0.177 0.000 2.477 87 Y HA 0.502 5.052 4.550 -0.000 0.000 0.347 87 Y C 0.256 176.234 175.900 0.131 0.000 0.981 87 Y CA -0.952 57.257 58.100 0.183 0.000 1.033 87 Y CB 2.253 40.905 38.460 0.320 0.000 1.245 87 Y HN 0.081 nan 8.280 nan 0.000 0.455 88 M N 5.111 124.870 119.600 0.265 0.000 2.085 88 M HA 0.496 4.976 4.480 -0.000 0.000 0.309 88 M C -1.545 174.867 176.300 0.186 0.000 0.947 88 M CA -0.292 55.110 55.300 0.169 0.000 0.918 88 M CB 1.223 33.884 32.600 0.102 0.000 1.504 88 M HN 0.424 nan 8.290 nan 0.000 0.420 89 L N 3.564 124.890 121.223 0.171 0.000 2.346 89 L HA 0.720 5.060 4.340 -0.000 0.000 0.276 89 L C -0.662 176.264 176.870 0.094 0.000 1.006 89 L CA -1.133 53.794 54.840 0.145 0.000 0.817 89 L CB 2.253 44.416 42.059 0.175 0.000 1.272 89 L HN 0.332 nan 8.230 nan 0.000 0.421 90 V N 2.763 122.722 119.914 0.074 0.000 2.398 90 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 90 V C -0.066 176.055 176.094 0.045 0.000 1.026 90 V CA -0.625 61.706 62.300 0.052 0.000 0.868 90 V CB 1.319 33.167 31.823 0.043 0.000 0.982 90 V HN 0.910 nan 8.190 nan 0.000 0.443 91 N N 2.687 121.410 118.700 0.039 0.000 2.738 91 N HA -0.116 4.624 4.740 -0.000 0.000 0.249 91 N C -2.167 173.366 175.510 0.037 0.000 1.047 91 N CA 0.489 53.559 53.050 0.033 0.000 0.707 91 N CB -1.160 37.343 38.487 0.026 0.000 0.937 91 N HN 0.544 nan 8.380 nan 0.000 0.545 92 P HA 0.169 nan 4.420 nan 0.000 0.268 92 P C -0.168 177.157 177.300 0.042 0.000 1.205 92 P CA 0.438 63.570 63.100 0.054 0.000 0.771 92 P CB 1.024 32.780 31.700 0.093 0.000 0.858 93 K N 2.975 123.392 120.400 0.028 0.000 2.535 93 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 93 K C -0.687 175.925 176.600 0.020 0.000 0.942 93 K CA -0.735 55.569 56.287 0.027 0.000 0.798 93 K CB 1.523 34.035 32.500 0.019 0.000 1.267 93 K HN 0.376 nan 8.250 nan 0.000 0.434 94 I N 5.805 126.399 120.570 0.039 0.000 2.322 94 I HA 0.029 4.199 4.170 -0.000 0.000 0.292 94 I C 1.378 177.519 176.117 0.040 0.000 1.060 94 I CA -0.313 61.014 61.300 0.047 0.000 1.309 94 I CB 1.141 39.199 38.000 0.096 0.000 1.415 94 I HN 0.528 nan 8.210 nan 0.000 0.492 95 V N 2.350 122.269 119.914 0.008 0.000 3.307 95 V HA 0.194 4.314 4.120 -0.000 0.000 0.253 95 V C 0.657 176.725 176.094 -0.043 0.000 1.149 95 V CA 0.478 62.770 62.300 -0.012 0.000 1.112 95 V CB -0.074 31.735 31.823 -0.023 0.000 0.777 95 V HN 0.745 nan 8.190 nan 0.000 0.464 96 S N 0.929 116.598 115.700 -0.052 0.000 2.535 96 S HA 0.728 5.198 4.470 -0.000 0.000 0.272 96 S C -0.913 173.620 174.600 -0.111 0.000 1.149 96 S CA -0.230 57.886 58.200 -0.141 0.000 0.888 96 S CB 1.869 64.996 63.200 -0.123 0.000 1.110 96 S HN 1.057 nan 8.310 nan 0.000 0.463 97 H N -0.787 118.188 119.070 -0.158 0.000 2.990 97 H HA 0.827 5.383 4.556 -0.000 0.000 0.343 97 H C -0.355 174.837 175.328 -0.226 0.000 1.270 97 H CA -0.456 55.461 56.048 -0.218 0.000 1.118 97 H CB 0.630 30.147 29.762 -0.409 0.000 1.861 97 H HN 0.846 nan 8.280 nan 0.000 0.544 98 S N -0.151 115.571 115.700 0.036 0.000 2.632 98 S HA 0.243 4.713 4.470 -0.000 0.000 0.267 98 S C 0.678 175.343 174.600 0.107 0.000 1.276 98 S CA -0.237 57.985 58.200 0.037 0.000 0.998 98 S CB 1.306 64.544 63.200 0.064 0.000 0.953 98 S HN 0.494 nan 8.310 nan 0.000 0.547 99 V N 0.722 120.677 119.914 0.068 0.000 2.725 99 V HA 0.057 4.177 4.120 -0.000 0.000 0.247 99 V C 1.547 177.712 176.094 0.120 0.000 1.058 99 V CA 1.039 63.397 62.300 0.096 0.000 1.080 99 V CB -0.776 31.073 31.823 0.043 0.000 0.713 99 V HN 0.931 nan 8.190 nan 0.000 0.465 100 Q N 1.540 121.396 119.800 0.094 0.000 2.311 100 Q HA 0.048 4.388 4.340 -0.000 0.000 0.272 100 Q C -0.257 175.822 176.000 0.132 0.000 1.012 100 Q CA 0.297 56.154 55.803 0.091 0.000 0.891 100 Q CB 0.517 29.293 28.738 0.064 0.000 1.201 100 Q HN 0.604 nan 8.270 nan 0.000 0.391 101 E N 1.248 121.525 120.200 0.129 0.000 2.283 101 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 101 E C -1.118 175.579 176.600 0.162 0.000 1.045 101 E CA -0.644 55.850 56.400 0.157 0.000 0.884 101 E CB 1.559 31.351 29.700 0.154 0.000 1.106 101 E HN 0.669 nan 8.360 nan 0.000 0.408 102 A N 1.470 124.399 122.820 0.182 0.000 2.532 102 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 102 A C -1.750 175.985 177.584 0.252 0.000 1.143 102 A CA -0.670 51.440 52.037 0.123 0.000 0.728 102 A CB 1.176 20.202 19.000 0.043 0.000 1.317 102 A HN 0.673 nan 8.150 nan 0.000 0.414 103 Y N -2.036 118.323 120.300 0.098 0.000 2.638 103 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 103 Y C -1.866 174.043 175.900 0.015 0.000 1.182 103 Y CA -1.300 56.824 58.100 0.040 0.000 1.102 103 Y CB 0.287 38.753 38.460 0.009 0.000 1.343 103 Y HN 0.599 nan 8.280 nan 0.000 0.463 104 L N 3.980 125.305 121.223 0.170 0.000 2.350 104 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 104 L C -1.678 175.314 176.870 0.203 0.000 1.099 104 L CA -1.858 53.032 54.840 0.082 0.000 0.808 104 L CB 1.270 43.351 42.059 0.037 0.000 1.149 104 L HN 0.546 nan 8.230 nan 0.000 0.442 105 P HA -0.185 nan 4.420 nan 0.000 0.213 105 P C 1.455 178.804 177.300 0.082 0.000 1.170 105 P CA 1.194 64.384 63.100 0.151 0.000 0.898 105 P CB 0.142 31.878 31.700 0.059 0.000 0.787 106 T N -1.981 112.589 114.554 0.027 0.000 3.155 106 T HA 0.250 4.600 4.350 -0.000 0.000 0.264 106 T C 0.935 175.628 174.700 -0.011 0.000 1.160 106 T CA 0.792 62.891 62.100 -0.001 0.000 1.075 106 T CB -1.495 67.358 68.868 -0.026 0.000 0.921 106 T HN 0.357 nan 8.240 nan 0.000 0.533 107 G N 0.350 109.150 108.800 -0.000 0.000 2.642 107 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.231 107 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.231 107 G C -0.770 174.074 174.900 -0.093 0.000 1.338 107 G CA -0.185 44.901 45.100 -0.024 0.000 0.883 107 G HN 0.594 nan 8.290 nan 0.000 0.570 108 E N -0.926 119.150 120.200 -0.206 0.000 2.320 108 E HA 0.626 4.976 4.350 -0.000 0.000 0.264 108 E C 0.313 176.469 176.600 -0.739 0.000 0.923 108 E CA -0.387 55.740 56.400 -0.454 0.000 0.796 108 E CB 1.950 31.335 29.700 -0.525 0.000 1.262 108 E HN 0.968 nan 8.360 nan 0.000 0.428 109 G N -0.219 108.211 108.800 -0.618 0.000 2.569 109 G HA2 0.563 4.523 3.960 -0.000 0.000 0.300 109 G HA3 0.563 4.523 3.960 -0.000 0.000 0.300 109 G C -1.548 173.188 174.900 -0.274 0.000 1.269 109 G CA -0.379 44.467 45.100 -0.423 0.000 0.959 109 G HN 0.534 nan 8.290 nan 0.000 0.478 110 C N 1.689 121.013 119.300 0.040 0.000 2.701 110 C HA 0.441 4.901 4.460 -0.000 0.000 0.336 110 C C 1.501 176.618 174.990 0.212 0.000 1.123 110 C CA -0.653 58.519 59.018 0.257 0.000 1.326 110 C CB 0.233 28.300 27.740 0.545 0.000 1.833 110 C HN 0.757 nan 8.230 nan 0.000 0.473 111 L N 3.172 124.501 121.223 0.177 0.000 2.265 111 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 111 L C 2.193 179.126 176.870 0.105 0.000 1.117 111 L CA 1.343 56.261 54.840 0.130 0.000 0.782 111 L CB -0.246 41.882 42.059 0.116 0.000 0.914 111 L HN 0.774 nan 8.230 nan 0.000 0.441 112 S N -1.172 114.599 115.700 0.117 0.000 2.558 112 S HA 0.088 4.558 4.470 -0.000 0.000 0.217 112 S C 0.582 175.268 174.600 0.144 0.000 0.975 112 S CA 0.009 58.263 58.200 0.089 0.000 0.912 112 S CB 0.360 63.588 63.200 0.047 0.000 0.776 112 S HN 0.053 nan 8.310 nan 0.000 0.526 113 V N 3.108 123.145 119.914 0.205 0.000 2.293 113 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 113 V C 0.154 176.350 176.094 0.171 0.000 1.021 113 V CA -0.650 61.785 62.300 0.225 0.000 0.815 113 V CB 1.312 33.365 31.823 0.383 0.000 1.025 113 V HN 0.161 nan 8.190 nan 0.000 0.448 114 D N 1.533 122.004 120.400 0.119 0.000 2.117 114 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 114 D C 0.474 176.826 176.300 0.086 0.000 0.987 114 D CA 1.338 55.392 54.000 0.090 0.000 0.829 114 D CB 0.286 41.126 40.800 0.066 0.000 0.961 114 D HN 0.528 nan 8.370 nan 0.000 0.460 115 D N 1.631 122.081 120.400 0.084 0.000 2.225 115 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 115 D C 0.284 176.646 176.300 0.105 0.000 1.096 115 D CA -0.345 53.697 54.000 0.071 0.000 0.863 115 D CB 0.734 41.557 40.800 0.038 0.000 1.156 115 D HN -0.079 nan 8.370 nan 0.000 0.450 116 N N 0.764 119.518 118.700 0.090 0.000 2.458 116 N HA 0.055 4.795 4.740 -0.000 0.000 0.258 116 N C -0.419 175.166 175.510 0.125 0.000 1.219 116 N CA 0.178 53.294 53.050 0.110 0.000 0.902 116 N CB 1.199 39.725 38.487 0.066 0.000 1.076 116 N HN 0.136 nan 8.380 nan 0.000 0.455 117 V N 1.382 121.424 119.914 0.213 0.000 2.448 117 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 117 V C 0.369 176.579 176.094 0.193 0.000 1.025 117 V CA -1.044 61.377 62.300 0.202 0.000 0.859 117 V CB 1.342 33.337 31.823 0.286 0.000 0.988 117 V HN 0.739 nan 8.190 nan 0.000 0.431 118 A N 3.456 126.341 122.820 0.108 0.000 2.302 118 A HA 0.947 5.267 4.320 -0.000 0.000 0.285 118 A C 0.571 178.204 177.584 0.082 0.000 1.105 118 A CA 0.352 52.437 52.037 0.080 0.000 0.816 118 A CB 0.768 19.794 19.000 0.044 0.000 1.067 118 A HN 2.079 nan 8.150 nan 0.000 0.489 119 G N -0.436 108.396 108.800 0.053 0.000 2.402 119 G HA2 0.293 4.253 3.960 -0.000 0.000 0.666 119 G HA3 0.293 4.253 3.960 -0.000 0.000 0.666 119 G C -1.036 173.850 174.900 -0.022 0.000 1.402 119 G CA -0.865 44.246 45.100 0.020 0.000 0.920 119 G HN 0.897 nan 8.290 nan 0.000 0.651 120 L N 0.342 121.475 121.223 -0.150 0.000 2.326 120 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 120 L C 0.441 177.110 176.870 -0.335 0.000 1.092 120 L CA -1.054 53.596 54.840 -0.316 0.000 0.810 120 L CB 1.516 43.166 42.059 -0.682 0.000 1.153 120 L HN 0.369 nan 8.230 nan 0.000 0.439 121 V N 2.599 122.380 119.914 -0.222 0.000 2.311 121 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 121 V C -0.120 175.880 176.094 -0.155 0.000 1.022 121 V CA -0.706 61.543 62.300 -0.084 0.000 0.830 121 V CB 0.544 32.435 31.823 0.113 0.000 1.012 121 V HN 0.529 nan 8.190 nan 0.000 0.452 122 H N 5.508 124.559 119.070 -0.031 0.000 2.723 122 H HA 0.549 5.105 4.556 -0.000 0.000 0.294 122 H C 0.241 175.494 175.328 -0.124 0.000 1.079 122 H CA 0.033 56.069 56.048 -0.020 0.000 1.411 122 H CB 1.034 30.778 29.762 -0.030 0.000 1.439 122 H HN 0.597 nan 8.280 nan 0.000 0.474 123 R N 1.061 121.565 120.500 0.007 0.000 3.084 123 R HA 0.333 4.673 4.340 -0.000 0.000 0.234 123 R C -0.304 175.907 176.300 -0.150 0.000 1.433 123 R CA -1.048 54.920 56.100 -0.220 0.000 1.053 123 R CB 1.074 31.277 30.300 -0.161 0.000 1.449 123 R HN 0.561 nan 8.270 nan 0.000 0.505 124 H N 1.281 120.320 119.070 -0.052 0.000 2.610 124 H HA 0.009 4.565 4.556 -0.000 0.000 0.336 124 H C 0.411 175.748 175.328 0.016 0.000 1.087 124 H CA 0.115 56.150 56.048 -0.023 0.000 1.405 124 H CB 0.860 30.576 29.762 -0.077 0.000 1.460 124 H HN 0.663 nan 8.280 nan 0.000 0.538 125 N N 2.621 121.416 118.700 0.159 0.000 2.331 125 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 125 N C -0.285 175.270 175.510 0.074 0.000 1.019 125 N CA 0.642 53.746 53.050 0.091 0.000 0.881 125 N CB 0.454 38.984 38.487 0.071 0.000 0.972 125 N HN 0.476 nan 8.380 nan 0.000 0.435 126 R N 0.480 121.036 120.500 0.093 0.000 2.621 126 R HA 0.487 4.827 4.340 -0.000 0.000 0.284 126 R C -0.871 175.470 176.300 0.069 0.000 0.998 126 R CA -0.587 55.545 56.100 0.054 0.000 0.895 126 R CB 2.109 32.427 30.300 0.030 0.000 1.195 126 R HN 0.153 nan 8.270 nan 0.000 0.450 127 I N -2.068 118.519 120.570 0.028 0.000 2.994 127 I HA 0.615 4.785 4.170 -0.000 0.000 0.306 127 I C -1.008 175.087 176.117 -0.038 0.000 1.195 127 I CA -0.725 60.592 61.300 0.030 0.000 1.001 127 I CB 2.942 40.972 38.000 0.050 0.000 1.244 127 I HN 0.296 nan 8.210 nan 0.000 0.437 128 T N 5.301 119.832 114.554 -0.038 0.000 2.847 128 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 128 T C -0.426 174.232 174.700 -0.070 0.000 0.998 128 T CA -0.202 61.856 62.100 -0.070 0.000 0.967 128 T CB 0.986 69.819 68.868 -0.058 0.000 0.954 128 T HN 0.384 nan 8.240 nan 0.000 0.441 129 I N 3.126 123.625 120.570 -0.117 0.000 2.377 129 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 129 I C 0.203 176.265 176.117 -0.091 0.000 0.987 129 I CA -0.784 60.453 61.300 -0.104 0.000 1.185 129 I CB 1.623 39.521 38.000 -0.170 0.000 1.341 129 I HN 0.238 nan 8.210 nan 0.000 0.455 130 K N 4.951 125.321 120.400 -0.049 0.000 2.244 130 K HA 0.867 5.187 4.320 -0.000 0.000 0.260 130 K C -0.943 175.646 176.600 -0.018 0.000 0.951 130 K CA -0.445 55.821 56.287 -0.035 0.000 0.826 130 K CB 2.301 34.788 32.500 -0.021 0.000 1.108 130 K HN 0.755 nan 8.250 nan 0.000 0.433 131 A N 2.577 125.390 122.820 -0.012 0.000 2.493 131 A HA 0.552 4.871 4.320 -0.000 0.000 0.300 131 A C -1.637 175.960 177.584 0.022 0.000 1.152 131 A CA -0.870 51.174 52.037 0.011 0.000 0.643 131 A CB 1.238 20.250 19.000 0.021 0.000 1.316 131 A HN 0.516 nan 8.150 nan 0.000 0.469 132 K N 0.751 121.172 120.400 0.035 0.000 2.259 132 K HA 0.479 4.799 4.320 -0.000 0.000 0.249 132 K C -1.174 175.461 176.600 0.058 0.000 0.942 132 K CA -0.571 55.739 56.287 0.040 0.000 0.816 132 K CB 1.858 34.377 32.500 0.032 0.000 1.155 132 K HN 0.873 nan 8.250 nan 0.000 0.428 133 D N 0.290 120.727 120.400 0.062 0.000 2.478 133 D HA 0.045 4.685 4.640 -0.000 0.000 0.274 133 D C 1.060 177.395 176.300 0.059 0.000 1.234 133 D CA -0.563 53.484 54.000 0.078 0.000 1.069 133 D CB 0.459 41.308 40.800 0.082 0.000 1.113 133 D HN 0.483 nan 8.370 nan 0.000 0.571 134 I N -0.953 119.651 120.570 0.058 0.000 2.850 134 I HA -0.157 4.013 4.170 -0.000 0.000 0.266 134 I C 0.759 176.896 176.117 0.032 0.000 1.257 134 I CA 1.114 62.440 61.300 0.043 0.000 1.465 134 I CB 0.085 38.109 38.000 0.039 0.000 1.091 134 I HN 0.233 nan 8.210 nan 0.000 0.467 135 E N 0.153 120.372 120.200 0.032 0.000 2.558 135 E HA 0.211 4.561 4.350 -0.000 0.000 0.205 135 E C 1.167 177.781 176.600 0.023 0.000 1.006 135 E CA 0.571 56.985 56.400 0.025 0.000 0.961 135 E CB 0.646 30.360 29.700 0.022 0.000 1.044 135 E HN 0.505 nan 8.360 nan 0.000 0.465 136 G N 1.550 110.366 108.800 0.026 0.000 2.176 136 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 136 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 136 G C 0.416 175.329 174.900 0.023 0.000 0.979 136 G CA -0.025 45.088 45.100 0.023 0.000 0.641 136 G HN 0.205 nan 8.290 nan 0.000 0.530 137 N N 1.359 120.075 118.700 0.027 0.000 2.483 137 N HA 0.335 5.075 4.740 -0.000 0.000 0.269 137 N C -0.524 175.003 175.510 0.029 0.000 1.209 137 N CA -0.187 52.879 53.050 0.026 0.000 0.969 137 N CB 0.612 39.115 38.487 0.027 0.000 1.173 137 N HN 0.240 nan 8.380 nan 0.000 0.475 138 D N 1.050 121.464 120.400 0.024 0.000 2.304 138 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 138 D C -0.214 176.101 176.300 0.025 0.000 1.107 138 D CA 0.099 54.111 54.000 0.020 0.000 0.885 138 D CB 1.581 42.388 40.800 0.012 0.000 1.192 138 D HN 0.330 nan 8.370 nan 0.000 0.436 139 I N 1.228 121.810 120.570 0.020 0.000 2.534 139 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 139 I C -1.333 174.768 176.117 -0.025 0.000 1.077 139 I CA -0.387 60.923 61.300 0.017 0.000 1.051 139 I CB 1.980 40.011 38.000 0.052 0.000 1.234 139 I HN 0.151 nan 8.210 nan 0.000 0.425 140 Q N 7.538 127.314 119.800 -0.039 0.000 2.325 140 Q HA 0.623 4.963 4.340 -0.000 0.000 0.270 140 Q C -2.013 173.920 176.000 -0.112 0.000 1.020 140 Q CA -0.739 55.022 55.803 -0.071 0.000 0.785 140 Q CB 1.574 30.284 28.738 -0.047 0.000 1.259 140 Q HN 0.719 nan 8.270 nan 0.000 0.452 141 L N 3.410 124.521 121.223 -0.187 0.000 2.334 141 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 141 L C -0.250 176.501 176.870 -0.198 0.000 1.014 141 L CA -0.869 53.819 54.840 -0.253 0.000 0.815 141 L CB 1.879 43.633 42.059 -0.508 0.000 1.268 141 L HN 0.537 nan 8.230 nan 0.000 0.428 142 R N 3.711 124.125 120.500 -0.142 0.000 2.388 142 R HA 0.663 5.003 4.340 -0.000 0.000 0.314 142 R C -1.305 174.940 176.300 -0.091 0.000 0.959 142 R CA -0.541 55.499 56.100 -0.099 0.000 0.851 142 R CB 1.606 31.875 30.300 -0.051 0.000 1.168 142 R HN 0.487 nan 8.270 nan 0.000 0.472 143 L N 2.792 123.938 121.223 -0.127 0.000 2.319 143 L HA 0.646 4.986 4.340 -0.000 0.000 0.267 143 L C -0.308 176.526 176.870 -0.060 0.000 1.011 143 L CA -0.963 53.802 54.840 -0.125 0.000 0.818 143 L CB 1.915 43.812 42.059 -0.270 0.000 1.316 143 L HN 0.509 nan 8.230 nan 0.000 0.432 144 K N 0.073 120.452 120.400 -0.035 0.000 2.532 144 K HA 0.803 5.123 4.320 -0.000 0.000 0.265 144 K C 0.048 176.653 176.600 0.009 0.000 0.948 144 K CA -0.254 56.033 56.287 0.001 0.000 0.842 144 K CB 2.086 34.599 32.500 0.020 0.000 1.392 144 K HN 0.692 nan 8.250 nan 0.000 0.436 145 G N 1.783 110.598 108.800 0.025 0.000 2.566 145 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.280 145 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.280 145 G C 0.412 175.349 174.900 0.062 0.000 1.225 145 G CA 0.783 45.909 45.100 0.043 0.000 0.966 145 G HN 0.892 nan 8.290 nan 0.000 0.560 146 Y N 3.244 123.520 120.300 -0.040 0.000 2.069 146 Y HA -0.103 4.447 4.550 -0.000 0.000 0.278 146 Y C 0.717 176.583 175.900 -0.055 0.000 1.175 146 Y CA 3.254 61.327 58.100 -0.046 0.000 1.134 146 Y CB -1.463 36.975 38.460 -0.037 0.000 0.965 146 Y HN 0.346 nan 8.280 nan 0.000 0.498 147 P HA -0.207 nan 4.420 nan 0.000 0.216 147 P C 1.557 178.744 177.300 -0.188 0.000 1.153 147 P CA 2.704 65.521 63.100 -0.472 0.000 0.858 147 P CB -0.405 30.867 31.700 -0.712 0.000 0.789 148 A N -0.653 122.092 122.820 -0.125 0.000 1.940 148 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 148 A C 2.130 179.717 177.584 0.006 0.000 1.176 148 A CA 1.374 53.389 52.037 -0.035 0.000 0.631 148 A CB -1.469 17.520 19.000 -0.017 0.000 0.814 148 A HN 0.042 nan 8.150 nan 0.000 0.446 149 I N -0.143 120.400 120.570 -0.045 0.000 2.113 149 I HA -0.189 3.981 4.170 -0.000 0.000 0.238 149 I C 2.550 178.633 176.117 -0.058 0.000 1.070 149 I CA 1.294 62.572 61.300 -0.035 0.000 1.332 149 I CB -1.398 36.597 38.000 -0.009 0.000 1.044 149 I HN 0.155 nan 8.210 nan 0.000 0.402 150 V N 0.654 120.444 119.914 -0.206 0.000 2.380 150 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 150 V C 2.387 178.389 176.094 -0.155 0.000 1.063 150 V CA 1.896 64.051 62.300 -0.243 0.000 1.055 150 V CB -0.798 30.746 31.823 -0.465 0.000 0.657 150 V HN 0.174 nan 8.190 nan 0.000 0.455 151 F N 0.079 119.960 119.950 -0.116 0.000 2.163 151 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 151 F C 2.606 178.394 175.800 -0.021 0.000 1.094 151 F CA 1.501 59.463 58.000 -0.063 0.000 1.290 151 F CB -0.423 38.516 39.000 -0.103 0.000 1.017 151 F HN 0.132 nan 8.300 nan 0.000 0.483 152 Q N -1.211 118.674 119.800 0.142 0.000 2.167 152 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 152 Q C 1.884 177.910 176.000 0.043 0.000 0.970 152 Q CA 1.630 57.475 55.803 0.071 0.000 0.855 152 Q CB -0.419 28.329 28.738 0.016 0.000 0.911 152 Q HN 0.500 nan 8.270 nan 0.000 0.438 153 H N 1.099 120.138 119.070 -0.051 0.000 2.270 153 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 153 H C 1.879 177.133 175.328 -0.124 0.000 1.077 153 H CA 1.799 57.794 56.048 -0.087 0.000 1.294 153 H CB 0.291 30.005 29.762 -0.081 0.000 1.371 153 H HN 0.102 nan 8.280 nan 0.000 0.491 154 E N 0.504 120.707 120.200 0.005 0.000 2.051 154 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 154 E C 2.633 179.237 176.600 0.006 0.000 0.991 154 E CA 1.203 57.619 56.400 0.027 0.000 0.799 154 E CB -0.320 29.387 29.700 0.012 0.000 0.748 154 E HN 0.611 nan 8.360 nan 0.000 0.449 155 I N 1.638 122.219 120.570 0.020 0.000 2.335 155 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 155 I C 1.894 178.003 176.117 -0.012 0.000 1.129 155 I CA 1.076 62.395 61.300 0.033 0.000 1.402 155 I CB -0.344 37.695 38.000 0.065 0.000 1.069 155 I HN -0.032 nan 8.210 nan 0.000 0.424 156 D N 0.171 120.520 120.400 -0.086 0.000 2.149 156 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 156 D C 2.100 178.310 176.300 -0.149 0.000 0.990 156 D CA 1.246 55.168 54.000 -0.131 0.000 0.839 156 D CB -0.283 40.400 40.800 -0.195 0.000 0.948 156 D HN 0.387 nan 8.370 nan 0.000 0.460 157 H N 0.215 119.211 119.070 -0.123 0.000 2.387 157 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 157 H C 2.285 177.568 175.328 -0.075 0.000 1.099 157 H CA 0.649 56.626 56.048 -0.118 0.000 1.315 157 H CB -0.314 29.372 29.762 -0.127 0.000 1.380 157 H HN 0.232 nan 8.280 nan 0.000 0.513 158 L N 0.446 121.714 121.223 0.074 0.000 2.353 158 L HA -0.119 4.221 4.340 -0.000 0.000 0.220 158 L C 1.044 177.925 176.870 0.018 0.000 1.133 158 L CA 0.752 55.614 54.840 0.036 0.000 0.798 158 L CB -0.219 41.859 42.059 0.033 0.000 0.922 158 L HN 0.172 nan 8.230 nan 0.000 0.445 159 N N 0.183 118.888 118.700 0.007 0.000 2.214 159 N HA 0.122 4.862 4.740 -0.000 0.000 0.214 159 N C 1.135 176.635 175.510 -0.016 0.000 1.132 159 N CA 0.789 53.837 53.050 -0.003 0.000 0.856 159 N CB 1.060 39.545 38.487 -0.003 0.000 1.020 159 N HN 0.298 nan 8.380 nan 0.000 0.509 160 G N 0.426 109.219 108.800 -0.011 0.000 2.198 160 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 160 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 160 G C -0.287 174.570 174.900 -0.072 0.000 1.042 160 G CA 0.185 45.272 45.100 -0.022 0.000 0.791 160 G HN 0.179 nan 8.290 nan 0.000 0.502 161 V N 1.803 121.649 119.914 -0.113 0.000 2.417 161 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 161 V C 0.478 176.371 176.094 -0.335 0.000 1.024 161 V CA -0.905 61.266 62.300 -0.215 0.000 0.861 161 V CB 1.674 33.391 31.823 -0.176 0.000 0.985 161 V HN 0.322 nan 8.190 nan 0.000 0.436 162 M N 4.030 123.343 119.600 -0.478 0.000 2.478 162 M HA 0.376 4.856 4.480 -0.000 0.000 0.327 162 M C 0.999 176.901 176.300 -0.663 0.000 1.187 162 M CA -0.722 54.193 55.300 -0.642 0.000 1.022 162 M CB 1.145 33.109 32.600 -1.060 0.000 1.629 162 M HN 0.749 nan 8.290 nan 0.000 0.461 163 F N 1.760 121.473 119.950 -0.394 0.000 2.126 163 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 163 F C 1.867 177.606 175.800 -0.101 0.000 1.096 163 F CA 1.454 59.392 58.000 -0.103 0.000 1.255 163 F CB -1.508 37.576 39.000 0.141 0.000 0.997 163 F HN 0.632 nan 8.300 nan 0.000 0.479 164 Y N 0.125 119.799 120.300 -1.043 0.000 2.569 164 Y HA 0.017 4.567 4.550 -0.000 0.000 0.293 164 Y C 1.375 177.090 175.900 -0.309 0.000 1.144 164 Y CA 0.412 58.145 58.100 -0.613 0.000 1.321 164 Y CB -1.874 36.144 38.460 -0.737 0.000 0.982 164 Y HN 0.065 nan 8.280 nan 0.000 0.558 165 D N -0.135 119.996 120.400 -0.449 0.000 2.263 165 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 165 D C 1.599 177.731 176.300 -0.280 0.000 0.971 165 D CA 1.375 55.167 54.000 -0.347 0.000 0.867 165 D CB -0.295 40.173 40.800 -0.554 0.000 0.929 165 D HN 0.589 nan 8.370 nan 0.000 0.492 166 H N -0.482 118.573 119.070 -0.025 0.000 2.562 166 H HA 0.193 4.749 4.556 -0.000 0.000 0.267 166 H C 0.779 176.130 175.328 0.039 0.000 0.959 166 H CA -0.080 55.977 56.048 0.016 0.000 1.204 166 H CB 0.642 30.415 29.762 0.018 0.000 1.430 166 H HN 0.169 nan 8.280 nan 0.000 0.545 167 I N 2.529 123.180 120.570 0.134 0.000 2.618 167 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 167 I C 0.777 176.939 176.117 0.075 0.000 1.146 167 I CA 0.190 61.543 61.300 0.088 0.000 1.425 167 I CB 0.314 38.367 38.000 0.088 0.000 1.383 167 I HN 0.245 nan 8.210 nan 0.000 0.562 168 D N 6.458 126.903 120.400 0.074 0.000 2.401 168 D HA 0.094 4.734 4.640 -0.000 0.000 0.254 168 D C 1.021 177.350 176.300 0.048 0.000 1.192 168 D CA -0.571 53.481 54.000 0.087 0.000 0.885 168 D CB 0.395 41.271 40.800 0.127 0.000 1.147 168 D HN 0.745 nan 8.370 nan 0.000 0.478 169 K N 0.881 121.302 120.400 0.035 0.000 2.706 169 K HA 0.061 4.381 4.320 -0.000 0.000 0.217 169 K C 0.441 177.032 176.600 -0.014 0.000 1.019 169 K CA 0.146 56.436 56.287 0.005 0.000 1.181 169 K CB -0.011 32.490 32.500 0.001 0.000 0.940 169 K HN 0.536 nan 8.250 nan 0.000 0.491 170 N N -0.208 118.488 118.700 -0.006 0.000 3.251 170 N HA 0.038 4.778 4.740 -0.000 0.000 0.227 170 N C -0.333 175.100 175.510 -0.130 0.000 1.084 170 N CA -0.431 52.588 53.050 -0.051 0.000 1.167 170 N CB 0.787 39.285 38.487 0.019 0.000 1.548 170 N HN 0.145 nan 8.380 nan 0.000 0.592 171 H N 0.889 119.972 119.070 0.022 0.000 2.317 171 H HA 0.305 4.861 4.556 -0.000 0.000 0.231 171 H C -1.954 173.368 175.328 -0.010 0.000 1.442 171 H CA -1.741 54.313 56.048 0.010 0.000 1.336 171 H CB 1.301 31.072 29.762 0.016 0.000 1.533 171 H HN 0.299 nan 8.280 nan 0.000 0.522 172 P HA -0.188 nan 4.420 nan 0.000 0.218 172 P C 1.339 178.630 177.300 -0.015 0.000 1.152 172 P CA 1.262 64.374 63.100 0.022 0.000 0.857 172 P CB 0.281 31.994 31.700 0.021 0.000 0.787 173 L N -1.659 119.585 121.223 0.034 0.000 2.591 173 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 173 L C 1.323 178.163 176.870 -0.051 0.000 1.133 173 L CA -0.015 54.819 54.840 -0.011 0.000 0.880 173 L CB -0.624 41.451 42.059 0.027 0.000 1.033 173 L HN 0.088 nan 8.230 nan 0.000 0.450 174 Q N 2.028 121.804 119.800 -0.040 0.000 2.314 174 Q HA 0.361 4.701 4.340 -0.000 0.000 0.259 174 Q C -2.665 173.286 176.000 -0.082 0.000 0.951 174 Q CA -1.964 53.800 55.803 -0.066 0.000 0.909 174 Q CB 1.721 30.425 28.738 -0.057 0.000 1.236 174 Q HN -0.032 nan 8.270 nan 0.000 0.444 175 P HA 0.110 nan 4.420 nan 0.000 0.272 175 P C -0.107 177.182 177.300 -0.018 0.000 1.230 175 P CA -0.029 62.999 63.100 -0.120 0.000 0.788 175 P CB 0.435 32.148 31.700 0.022 0.000 0.949 176 H N -0.151 118.804 119.070 -0.191 0.000 2.555 176 H HA -0.037 4.519 4.556 -0.000 0.000 0.269 176 H C 0.404 175.682 175.328 -0.083 0.000 0.988 176 H CA 0.917 56.844 56.048 -0.202 0.000 1.178 176 H CB 0.286 29.790 29.762 -0.430 0.000 1.373 176 H HN 0.465 nan 8.280 nan 0.000 0.588 177 T N -0.937 113.671 114.554 0.090 0.000 11.748 177 T HA -0.187 4.163 4.350 -0.000 0.000 0.376 177 T C 0.368 175.110 174.700 0.070 0.000 1.737 177 T CA 1.202 63.342 62.100 0.067 0.000 2.865 177 T CB -1.041 67.850 68.868 0.038 0.000 2.337 177 T HN 0.603 nan 8.240 nan 0.000 0.513 178 D N 2.101 122.537 120.400 0.061 0.000 2.722 178 D HA 0.543 5.183 4.640 -0.000 0.000 0.239 178 D C 0.097 176.446 176.300 0.083 0.000 1.249 178 D CA 0.294 54.328 54.000 0.055 0.000 0.830 178 D CB 0.460 41.277 40.800 0.027 0.000 1.025 178 D HN 0.692 nan 8.370 nan 0.000 0.486 179 A N 0.599 123.503 122.820 0.140 0.000 2.355 179 A HA 0.506 4.826 4.320 -0.000 0.000 0.317 179 A C 0.064 177.738 177.584 0.149 0.000 1.094 179 A CA -0.649 51.512 52.037 0.206 0.000 0.764 179 A CB 1.863 21.083 19.000 0.366 0.000 1.230 179 A HN 0.069 nan 8.150 nan 0.000 0.448 180 V N 1.586 121.513 119.914 0.023 0.000 3.051 180 V HA 0.179 4.299 4.120 -0.000 0.000 0.306 180 V C 0.591 176.452 176.094 -0.388 0.000 1.083 180 V CA -0.239 62.002 62.300 -0.098 0.000 1.104 180 V CB 1.151 32.939 31.823 -0.059 0.000 1.027 180 V HN 0.887 nan 8.190 nan 0.000 0.483 181 E N 1.626 121.616 120.200 -0.350 0.000 2.166 181 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 181 E C -0.778 175.647 176.600 -0.292 0.000 0.941 181 E CA -0.102 55.997 56.400 -0.501 0.000 0.784 181 E CB 1.829 31.371 29.700 -0.263 0.000 1.115 181 E HN 0.531 nan 8.360 nan 0.000 0.399 182 V N 0.000 119.737 119.914 -0.295 0.000 2.409 182 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 182 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 182 V CB 0.000 31.752 31.823 -0.119 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556