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 3p6y_1_E DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNL 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.574 176.600 -0.043 0.000 1.382 34 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 34 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 35 R N 0.905 121.375 120.500 -0.051 0.000 2.575 35 R HA 0.549 4.889 4.340 0.000 0.000 0.292 35 R C -0.987 175.344 176.300 0.051 0.000 1.246 35 R CA -0.006 56.105 56.100 0.018 0.000 0.973 35 R CB 1.353 31.669 30.300 0.026 0.000 1.187 35 R HN 0.641 nan 8.270 nan 0.000 0.478 36 T N 5.193 119.773 114.554 0.043 0.000 2.817 36 T HA 0.460 4.810 4.350 0.000 0.000 0.293 36 T C -0.093 174.632 174.700 0.042 0.000 0.964 36 T CA -0.135 61.979 62.100 0.024 0.000 1.085 36 T CB 0.458 69.340 68.868 0.023 0.000 0.921 36 T HN 0.283 nan 8.240 nan 0.000 0.502 37 I N 3.544 124.127 120.570 0.021 0.000 2.498 37 I HA 0.318 4.488 4.170 0.000 0.000 0.290 37 I C -0.007 176.156 176.117 0.076 0.000 1.032 37 I CA -0.931 60.408 61.300 0.065 0.000 1.073 37 I CB 1.908 39.956 38.000 0.079 0.000 1.251 37 I HN 0.532 nan 8.210 nan 0.000 0.426 38 N N 6.588 125.293 118.700 0.009 0.000 2.472 38 N HA 0.525 5.265 4.740 0.000 0.000 0.277 38 N C -0.842 174.500 175.510 -0.281 0.000 1.081 38 N CA -0.237 52.715 53.050 -0.164 0.000 0.973 38 N CB 1.968 40.361 38.487 -0.158 0.000 1.105 38 N HN 0.422 nan 8.380 nan 0.000 0.470 39 L N 2.734 123.692 121.223 -0.441 0.000 2.362 39 L HA 0.512 4.853 4.340 0.000 0.000 0.271 39 L C -1.044 175.632 176.870 -0.324 0.000 1.002 39 L CA -0.879 53.777 54.840 -0.306 0.000 0.818 39 L CB 1.207 43.107 42.059 -0.265 0.000 1.298 39 L HN 0.416 nan 8.230 nan 0.000 0.420 40 Y N 0.880 121.299 120.300 0.198 0.000 2.570 40 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 40 Y C -2.311 173.445 175.900 -0.240 0.000 1.014 40 Y CA -2.804 55.331 58.100 0.059 0.000 1.063 40 Y CB 1.194 39.672 38.460 0.031 0.000 1.272 40 Y HN 0.360 nan 8.280 nan 0.000 0.477 41 P HA -0.021 nan 4.420 nan 0.000 0.269 41 P C 0.642 177.929 177.300 -0.022 0.000 1.209 41 P CA -0.140 62.746 63.100 -0.356 0.000 0.776 41 P CB 0.818 32.405 31.700 -0.188 0.000 0.876 42 L N 3.309 124.516 121.223 -0.026 0.000 2.187 42 L HA -0.149 4.191 4.340 0.000 0.000 0.213 42 L C 1.741 178.744 176.870 0.221 0.000 1.100 42 L CA 2.417 57.354 54.840 0.161 0.000 0.765 42 L CB -1.522 40.537 42.059 0.000 0.000 0.904 42 L HN 0.427 nan 8.230 nan 0.000 0.437 43 T N -4.485 110.105 114.554 0.061 0.000 3.160 43 T HA 0.012 4.363 4.350 0.000 0.000 0.257 43 T C 1.403 176.069 174.700 -0.056 0.000 1.147 43 T CA 0.688 62.805 62.100 0.029 0.000 1.064 43 T CB -0.616 68.249 68.868 -0.005 0.000 0.949 43 T HN 0.257 nan 8.240 nan 0.000 0.526 44 N N 0.489 119.104 118.700 -0.143 0.000 2.467 44 N HA 0.154 4.894 4.740 0.000 0.000 0.184 44 N C -0.963 174.169 175.510 -0.631 0.000 1.106 44 N CA 0.241 53.041 53.050 -0.416 0.000 0.892 44 N CB -0.028 38.114 38.487 -0.575 0.000 0.969 44 N HN 0.567 nan 8.380 nan 0.000 0.454 45 Y N -0.607 119.609 120.300 -0.139 0.000 2.350 45 Y HA 0.409 4.960 4.550 0.000 0.000 0.338 45 Y C 0.198 175.794 175.900 -0.507 0.000 0.961 45 Y CA -1.004 56.900 58.100 -0.328 0.000 1.100 45 Y CB 1.401 39.728 38.460 -0.221 0.000 1.179 45 Y HN -0.288 nan 8.280 nan 0.000 0.454 46 T N 4.283 118.576 114.554 -0.434 0.000 2.875 46 T HA 0.552 4.902 4.350 0.000 0.000 0.284 46 T C -0.970 173.426 174.700 -0.506 0.000 0.995 46 T CA -0.492 61.408 62.100 -0.333 0.000 1.060 46 T CB 0.248 68.998 68.868 -0.197 0.000 0.967 46 T HN 0.262 nan 8.240 nan 0.000 0.476 47 F N 1.170 121.194 119.950 0.123 0.000 2.507 47 F HA 0.638 5.165 4.527 0.001 0.000 0.328 47 F C 0.779 176.633 175.800 0.091 0.000 1.136 47 F CA -0.813 57.278 58.000 0.152 0.000 0.930 47 F CB 1.712 40.803 39.000 0.152 0.000 1.166 47 F HN 0.746 nan 8.300 nan 0.000 0.436 48 G N 0.589 109.525 108.800 0.227 0.000 2.938 48 G HA2 0.715 4.675 3.960 0.000 0.000 0.258 48 G HA3 0.715 4.675 3.960 0.000 0.000 0.258 48 G C -0.917 174.071 174.900 0.147 0.000 1.356 48 G CA -0.727 44.459 45.100 0.143 0.000 1.052 48 G HN 0.568 nan 8.290 nan 0.000 0.550 49 T N -1.993 112.620 114.554 0.099 0.000 2.907 49 T HA 0.732 5.082 4.350 0.000 0.000 0.292 49 T C -0.508 174.233 174.700 0.067 0.000 1.043 49 T CA -0.850 61.301 62.100 0.086 0.000 1.003 49 T CB 2.285 71.193 68.868 0.067 0.000 1.084 49 T HN 0.868 nan 8.240 nan 0.000 0.483 50 K N -0.039 120.398 120.400 0.062 0.000 2.439 50 K HA 0.608 4.928 4.320 0.000 0.000 0.260 50 K C -0.918 175.702 176.600 0.032 0.000 1.032 50 K CA -1.097 55.218 56.287 0.047 0.000 0.882 50 K CB 1.188 33.719 32.500 0.052 0.000 1.420 50 K HN 0.340 nan 8.250 nan 0.000 0.455 51 E N 1.702 121.916 120.200 0.024 0.000 2.442 51 E HA 0.080 4.431 4.350 0.000 0.000 0.262 51 E C -2.177 174.410 176.600 -0.022 0.000 1.004 51 E CA -1.469 54.938 56.400 0.010 0.000 0.928 51 E CB -0.079 29.634 29.700 0.022 0.000 0.937 51 E HN 0.367 nan 8.360 nan 0.000 0.446 52 P HA -0.030 nan 4.420 nan 0.000 0.265 52 P C -0.479 176.647 177.300 -0.290 0.000 1.187 52 P CA -0.006 62.940 63.100 -0.256 0.000 0.766 52 P CB 0.333 31.764 31.700 -0.449 0.000 0.820 53 L N 5.245 126.318 121.223 -0.250 0.000 2.353 53 L HA 0.400 4.740 4.340 0.000 0.000 0.270 53 L C -1.316 175.479 176.870 -0.124 0.000 1.003 53 L CA -0.694 54.083 54.840 -0.105 0.000 0.862 53 L CB -0.002 42.079 42.059 0.036 0.000 1.221 53 L HN 0.198 nan 8.230 nan 0.000 0.430 54 Y N 2.188 122.522 120.300 0.057 0.000 2.309 54 Y HA 0.546 5.096 4.550 0.000 0.000 0.327 54 Y C 1.259 177.179 175.900 0.035 0.000 1.172 54 Y CA 0.319 58.429 58.100 0.018 0.000 1.280 54 Y CB 0.439 38.889 38.460 -0.016 0.000 1.234 54 Y HN 0.689 nan 8.280 nan 0.000 0.512 55 E N 0.789 121.096 120.200 0.178 0.000 2.438 55 E HA 0.036 4.386 4.350 0.000 0.000 0.261 55 E C 0.971 177.616 176.600 0.075 0.000 1.103 55 E CA -0.056 56.408 56.400 0.106 0.000 0.959 55 E CB 0.130 29.866 29.700 0.061 0.000 0.958 55 E HN 0.578 nan 8.360 nan 0.000 0.447 56 K N 0.399 120.824 120.400 0.041 0.000 2.519 56 K HA 0.051 4.371 4.320 0.000 0.000 0.196 56 K C -0.543 176.058 176.600 0.000 0.000 1.041 56 K CA 1.276 57.577 56.287 0.022 0.000 0.954 56 K CB -0.688 31.819 32.500 0.011 0.000 0.774 56 K HN 0.864 nan 8.250 nan 0.000 0.480 57 D N -3.485 116.907 120.400 -0.012 0.000 2.661 57 D HA 0.491 5.131 4.640 0.000 0.000 0.228 57 D C 0.483 176.757 176.300 -0.043 0.000 1.210 57 D CA -0.081 53.899 54.000 -0.033 0.000 0.826 57 D CB 1.014 41.785 40.800 -0.049 0.000 1.542 57 D HN -0.067 nan 8.370 nan 0.000 0.447 58 S N -0.118 115.552 115.700 -0.050 0.000 2.486 58 S HA 0.336 4.806 4.470 0.000 0.000 0.220 58 S C 0.785 175.346 174.600 -0.066 0.000 1.011 58 S CA 0.671 58.835 58.200 -0.060 0.000 0.921 58 S CB -0.168 62.993 63.200 -0.066 0.000 0.785 58 S HN 0.533 nan 8.310 nan 0.000 0.517 59 S N -0.889 114.775 115.700 -0.059 0.000 2.704 59 S HA 0.631 5.101 4.470 0.000 0.000 0.296 59 S C 0.864 175.436 174.600 -0.047 0.000 1.138 59 S CA -0.282 57.887 58.200 -0.052 0.000 0.875 59 S CB 1.303 64.485 63.200 -0.030 0.000 1.151 59 S HN -0.006 nan 8.310 nan 0.000 0.500 60 V N 1.118 121.021 119.914 -0.019 0.000 2.261 60 V HA -0.151 3.969 4.120 0.000 0.000 0.246 60 V C 2.896 179.087 176.094 0.162 0.000 1.047 60 V CA 2.537 64.871 62.300 0.057 0.000 1.015 60 V CB -1.565 30.315 31.823 0.094 0.000 0.642 60 V HN 1.020 nan 8.190 nan 0.000 0.446 61 A N -0.119 122.772 122.820 0.118 0.000 1.933 61 A HA -0.080 4.240 4.320 0.000 0.000 0.218 61 A C 2.386 180.024 177.584 0.091 0.000 1.175 61 A CA 2.002 54.115 52.037 0.127 0.000 0.628 61 A CB -0.720 18.314 19.000 0.056 0.000 0.814 61 A HN 0.582 nan 8.150 nan 0.000 0.444 62 A N 0.606 123.445 122.820 0.031 0.000 1.930 62 A HA -0.146 4.175 4.320 0.000 0.000 0.217 62 A C 2.216 179.787 177.584 -0.021 0.000 1.175 62 A CA 1.641 53.677 52.037 -0.001 0.000 0.627 62 A CB -0.458 18.529 19.000 -0.021 0.000 0.815 62 A HN 0.720 nan 8.150 nan 0.000 0.443 63 R N -2.192 118.270 120.500 -0.062 0.000 2.153 63 R HA 0.051 4.391 4.340 0.000 0.000 0.218 63 R C 1.292 177.470 176.300 -0.203 0.000 1.072 63 R CA 1.373 57.376 56.100 -0.161 0.000 0.990 63 R CB -0.499 29.645 30.300 -0.261 0.000 0.889 63 R HN 0.331 nan 8.270 nan 0.000 0.452 64 F N 1.221 121.171 119.950 -0.001 0.000 2.615 64 F HA 0.119 4.646 4.527 0.001 0.000 0.297 64 F C 2.559 178.316 175.800 -0.070 0.000 1.124 64 F CA 0.629 58.635 58.000 0.010 0.000 1.451 64 F CB 0.014 39.031 39.000 0.028 0.000 1.103 64 F HN 0.019 nan 8.300 nan 0.000 0.569 65 Q N 0.165 120.009 119.800 0.073 0.000 2.062 65 Q HA -0.100 4.241 4.340 0.000 0.000 0.196 65 Q C 2.427 178.401 176.000 -0.044 0.000 0.967 65 Q CA 0.955 56.745 55.803 -0.022 0.000 0.832 65 Q CB -0.365 28.366 28.738 -0.012 0.000 0.899 65 Q HN 0.326 nan 8.270 nan 0.000 0.442 66 R N -0.034 120.454 120.500 -0.021 0.000 2.105 66 R HA -0.091 4.249 4.340 0.000 0.000 0.239 66 R C 2.284 178.593 176.300 0.014 0.000 1.135 66 R CA 1.379 57.472 56.100 -0.011 0.000 0.967 66 R CB -0.132 30.159 30.300 -0.014 0.000 0.861 66 R HN 0.218 nan 8.270 nan 0.000 0.442 67 M N -0.169 119.447 119.600 0.027 0.000 2.099 67 M HA -0.184 4.296 4.480 0.000 0.000 0.262 67 M C 2.376 178.736 176.300 0.100 0.000 1.067 67 M CA 1.632 57.014 55.300 0.135 0.000 1.124 67 M CB -0.085 32.649 32.600 0.223 0.000 1.353 67 M HN 0.072 nan 8.290 nan 0.000 0.410 68 R N 0.117 120.446 120.500 -0.284 0.000 2.096 68 R HA -0.172 4.168 4.340 0.000 0.000 0.235 68 R C 1.737 177.909 176.300 -0.214 0.000 1.127 68 R CA 2.043 57.666 56.100 -0.794 0.000 0.968 68 R CB -0.047 29.766 30.300 -0.813 0.000 0.861 68 R HN 0.513 nan 8.270 nan 0.000 0.440 69 E N -0.318 119.836 120.200 -0.077 0.000 2.076 69 E HA -0.140 4.210 4.350 0.000 0.000 0.190 69 E C 1.821 178.465 176.600 0.073 0.000 0.979 69 E CA 1.045 57.447 56.400 0.003 0.000 0.807 69 E CB 0.067 29.763 29.700 -0.007 0.000 0.761 69 E HN 0.431 nan 8.360 nan 0.000 0.454 70 E N 0.203 120.463 120.200 0.101 0.000 2.204 70 E HA -0.165 4.185 4.350 0.000 0.000 0.194 70 E C 1.658 178.369 176.600 0.185 0.000 0.989 70 E CA 0.542 57.016 56.400 0.124 0.000 0.824 70 E CB -0.074 29.699 29.700 0.121 0.000 0.756 70 E HN 0.174 nan 8.360 nan 0.000 0.477 71 F N 2.028 122.063 119.950 0.142 0.000 2.146 71 F HA -0.162 4.366 4.527 0.001 0.000 0.298 71 F C 1.616 177.505 175.800 0.148 0.000 1.096 71 F CA 1.357 59.479 58.000 0.204 0.000 1.275 71 F CB 0.138 39.391 39.000 0.423 0.000 1.008 71 F HN -0.103 nan 8.300 nan 0.000 0.480 72 D N 0.270 120.786 120.400 0.193 0.000 2.178 72 D HA -0.129 4.511 4.640 0.000 0.000 0.202 72 D C 2.097 178.387 176.300 -0.017 0.000 0.974 72 D CA 1.138 55.182 54.000 0.074 0.000 0.841 72 D CB -0.188 40.683 40.800 0.119 0.000 0.953 72 D HN 0.379 nan 8.370 nan 0.000 0.478 73 K N -0.028 120.374 120.400 0.002 0.000 2.005 73 K HA 0.081 4.402 4.320 0.000 0.000 0.206 73 K C 2.168 178.743 176.600 -0.042 0.000 1.044 73 K CA 0.754 57.035 56.287 -0.011 0.000 0.942 73 K CB 0.223 32.730 32.500 0.013 0.000 0.727 73 K HN 0.129 nan 8.250 nan 0.000 0.439 74 I N -0.581 119.963 120.570 -0.043 0.000 3.339 74 I HA 0.126 4.296 4.170 0.000 0.000 0.285 74 I C 1.130 177.179 176.117 -0.113 0.000 1.201 74 I CA 0.330 61.603 61.300 -0.045 0.000 1.434 74 I CB 0.489 38.494 38.000 0.007 0.000 1.152 74 I HN 0.367 nan 8.210 nan 0.000 0.443 75 G N 1.373 110.031 108.800 -0.237 0.000 2.418 75 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 75 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 75 G C -0.239 174.614 174.900 -0.078 0.000 1.202 75 G CA -0.303 44.519 45.100 -0.463 0.000 1.061 75 G HN 0.113 nan 8.290 nan 0.000 0.563 76 M N 1.273 120.936 119.600 0.105 0.000 2.260 76 M HA 0.308 4.788 4.480 0.000 0.000 0.348 76 M C 0.944 177.396 176.300 0.253 0.000 1.342 76 M CA 0.045 55.551 55.300 0.343 0.000 1.040 76 M CB 0.293 33.068 32.600 0.291 0.000 1.810 76 M HN 0.620 nan 8.290 nan 0.000 0.453 77 R N 4.759 125.423 120.500 0.273 0.000 2.389 77 R HA 0.262 4.602 4.340 0.000 0.000 0.295 77 R C -0.949 175.443 176.300 0.154 0.000 1.075 77 R CA -0.174 56.037 56.100 0.184 0.000 1.005 77 R CB 0.677 31.076 30.300 0.166 0.000 0.987 77 R HN 0.725 nan 8.270 nan 0.000 0.452 78 R N 2.732 123.299 120.500 0.111 0.000 2.295 78 R HA 0.265 4.605 4.340 0.000 0.000 0.324 78 R C -0.861 175.451 176.300 0.019 0.000 0.968 78 R CA -0.480 55.671 56.100 0.084 0.000 0.837 78 R CB 2.161 32.524 30.300 0.105 0.000 1.133 78 R HN 0.563 nan 8.270 nan 0.000 0.450 79 T N 2.470 116.997 114.554 -0.045 0.000 2.829 79 T HA 0.443 4.793 4.350 0.000 0.000 0.280 79 T C -0.460 174.188 174.700 -0.087 0.000 0.999 79 T CA -0.713 61.348 62.100 -0.064 0.000 0.983 79 T CB 1.752 70.575 68.868 -0.075 0.000 0.968 79 T HN 0.390 nan 8.240 nan 0.000 0.446 80 V N 0.536 120.423 119.914 -0.045 0.000 2.638 80 V HA 0.777 4.897 4.120 0.000 0.000 0.306 80 V C -0.799 175.280 176.094 -0.025 0.000 1.052 80 V CA -0.927 61.378 62.300 0.008 0.000 0.885 80 V CB 1.914 33.773 31.823 0.060 0.000 0.999 80 V HN 0.889 nan 8.190 nan 0.000 0.424 81 E N 2.460 122.658 120.200 -0.003 0.000 2.343 81 E HA 0.746 5.096 4.350 0.000 0.000 0.270 81 E C -0.491 176.098 176.600 -0.019 0.000 0.895 81 E CA -0.873 55.491 56.400 -0.060 0.000 0.767 81 E CB 2.785 32.422 29.700 -0.104 0.000 1.248 81 E HN 1.059 nan 8.360 nan 0.000 0.440 82 G N 0.295 109.038 108.800 -0.094 0.000 2.513 82 G HA2 0.481 4.442 3.960 0.000 0.000 0.317 82 G HA3 0.481 4.442 3.960 0.000 0.000 0.317 82 G C -0.940 173.894 174.900 -0.109 0.000 1.277 82 G CA -0.451 44.596 45.100 -0.088 0.000 0.955 82 G HN 0.225 nan 8.290 nan 0.000 0.484 83 V N 3.159 123.032 119.914 -0.069 0.000 2.294 83 V HA 0.285 4.405 4.120 0.000 0.000 0.272 83 V C -0.476 175.564 176.094 -0.091 0.000 1.027 83 V CA -0.590 61.657 62.300 -0.089 0.000 0.823 83 V CB 0.719 32.503 31.823 -0.064 0.000 1.030 83 V HN 0.494 nan 8.190 nan 0.000 0.457 84 L N 6.865 128.014 121.223 -0.122 0.000 2.264 84 L HA 0.558 4.898 4.340 0.000 0.000 0.289 84 L C -0.167 176.618 176.870 -0.141 0.000 1.044 84 L CA 0.263 55.034 54.840 -0.115 0.000 0.807 84 L CB 1.123 43.089 42.059 -0.156 0.000 1.192 84 L HN 0.441 nan 8.230 nan 0.000 0.425 85 I N 4.202 124.694 120.570 -0.130 0.000 2.433 85 I HA 0.615 4.785 4.170 0.000 0.000 0.292 85 I C 0.045 176.080 176.117 -0.135 0.000 1.001 85 I CA -0.879 60.321 61.300 -0.168 0.000 1.119 85 I CB 1.839 39.679 38.000 -0.266 0.000 1.289 85 I HN 0.407 nan 8.210 nan 0.000 0.438 86 V N 2.174 122.027 119.914 -0.101 0.000 3.229 86 V HA 0.736 4.857 4.120 0.000 0.000 0.310 86 V C -1.013 175.103 176.094 0.037 0.000 1.206 86 V CA -0.544 61.740 62.300 -0.027 0.000 1.051 86 V CB 1.857 33.663 31.823 -0.029 0.000 1.183 86 V HN 0.920 nan 8.190 nan 0.000 0.466 87 H N -1.219 117.874 119.070 0.038 0.000 2.806 87 H HA 0.876 5.432 4.556 0.000 0.000 0.367 87 H C -1.043 174.310 175.328 0.042 0.000 1.136 87 H CA -0.514 55.605 56.048 0.117 0.000 1.178 87 H CB 1.971 31.827 29.762 0.157 0.000 1.718 87 H HN 0.979 nan 8.280 nan 0.000 0.540 88 E N 1.910 122.237 120.200 0.212 0.000 2.321 88 E HA 0.208 4.558 4.350 0.000 0.000 0.278 88 E C -0.826 175.849 176.600 0.125 0.000 0.902 88 E CA -0.925 55.431 56.400 -0.075 0.000 0.758 88 E CB 0.733 30.130 29.700 -0.505 0.000 1.213 88 E HN 0.908 nan 8.360 nan 0.000 0.426 89 H N 3.515 122.723 119.070 0.230 0.000 2.692 89 H HA -0.173 4.383 4.556 0.001 0.000 0.316 89 H C -0.237 175.166 175.328 0.124 0.000 1.176 89 H CA 1.104 57.251 56.048 0.165 0.000 1.142 89 H CB -1.334 28.522 29.762 0.157 0.000 1.475 89 H HN 0.785 nan 8.280 nan 0.000 0.423 90 R N -2.192 118.402 120.500 0.156 0.000 3.416 90 R HA -0.193 4.147 4.340 0.000 0.000 0.263 90 R C -0.432 175.812 176.300 -0.094 0.000 1.053 90 R CA 0.943 56.938 56.100 -0.175 0.000 0.705 90 R CB -1.056 29.064 30.300 -0.300 0.000 1.124 90 R HN 0.269 nan 8.270 nan 0.000 0.444 91 L N -0.470 120.917 121.223 0.273 0.000 2.464 91 L HA 0.516 4.856 4.340 0.000 0.000 0.266 91 L C -2.532 174.549 176.870 0.352 0.000 0.965 91 L CA -2.028 52.986 54.840 0.289 0.000 0.833 91 L CB 2.186 44.383 42.059 0.231 0.000 1.296 91 L HN -0.252 nan 8.230 nan 0.000 0.405 92 P HA 0.280 nan 4.420 nan 0.000 0.271 92 P C -1.564 175.669 177.300 -0.113 0.000 1.220 92 P CA 0.058 63.142 63.100 -0.028 0.000 0.768 92 P CB 0.420 31.939 31.700 -0.303 0.000 0.848 93 H N 0.325 119.319 119.070 -0.127 0.000 2.489 93 H HA 0.409 4.966 4.556 0.000 0.000 0.343 93 H C -0.444 174.767 175.328 -0.195 0.000 1.086 93 H CA -0.754 55.200 56.048 -0.157 0.000 1.198 93 H CB 1.026 30.718 29.762 -0.117 0.000 1.490 93 H HN 0.040 nan 8.280 nan 0.000 0.504 94 V N 5.076 124.903 119.914 -0.146 0.000 2.432 94 V HA 0.139 4.259 4.120 0.000 0.000 0.275 94 V C 0.164 176.152 176.094 -0.178 0.000 1.043 94 V CA -0.670 61.523 62.300 -0.177 0.000 0.925 94 V CB 0.756 32.447 31.823 -0.219 0.000 0.985 94 V HN 0.570 nan 8.190 nan 0.000 0.466 95 L N 6.804 127.923 121.223 -0.174 0.000 2.360 95 L HA 0.438 4.779 4.340 0.000 0.000 0.276 95 L C -0.347 176.413 176.870 -0.183 0.000 1.121 95 L CA 0.214 54.940 54.840 -0.189 0.000 0.845 95 L CB 0.243 42.171 42.059 -0.218 0.000 1.143 95 L HN 0.436 nan 8.230 nan 0.000 0.452 96 L N 4.284 125.417 121.223 -0.150 0.000 2.333 96 L HA 0.600 4.940 4.340 0.000 0.000 0.263 96 L C -0.624 176.240 176.870 -0.009 0.000 1.014 96 L CA -0.681 54.109 54.840 -0.083 0.000 0.820 96 L CB 2.290 44.315 42.059 -0.056 0.000 1.352 96 L HN 0.422 nan 8.230 nan 0.000 0.421 97 L N 1.637 122.871 121.223 0.018 0.000 2.307 97 L HA 0.490 4.830 4.340 0.000 0.000 0.284 97 L C -0.341 176.622 176.870 0.154 0.000 1.023 97 L CA -0.284 54.594 54.840 0.065 0.000 0.810 97 L CB 1.647 43.673 42.059 -0.054 0.000 1.231 97 L HN 0.583 nan 8.230 nan 0.000 0.423 98 Q N 2.627 122.495 119.800 0.114 0.000 2.256 98 Q HA 0.455 4.795 4.340 0.000 0.000 0.257 98 Q C -1.457 174.507 176.000 -0.061 0.000 0.936 98 Q CA -0.854 54.867 55.803 -0.137 0.000 0.903 98 Q CB 1.772 30.374 28.738 -0.227 0.000 1.263 98 Q HN 0.408 nan 8.270 nan 0.000 0.440 99 L N 4.858 126.013 121.223 -0.113 0.000 2.337 99 L HA 0.541 4.881 4.340 0.000 0.000 0.269 99 L C 0.371 177.167 176.870 -0.123 0.000 1.018 99 L CA 1.192 55.967 54.840 -0.108 0.000 0.876 99 L CB 0.713 42.783 42.059 0.018 0.000 1.236 99 L HN 0.928 nan 8.230 nan 0.000 0.436 100 G N 3.032 111.749 108.800 -0.138 0.000 2.754 100 G HA2 -0.269 3.691 3.960 0.000 0.000 0.241 100 G HA3 -0.269 3.691 3.960 0.000 0.000 0.241 100 G C 0.483 175.302 174.900 -0.135 0.000 1.281 100 G CA 0.161 45.190 45.100 -0.118 0.000 0.971 100 G HN 0.376 nan 8.290 nan 0.000 0.569 101 T N 0.208 114.682 114.554 -0.133 0.000 2.966 101 T HA 0.305 4.655 4.350 0.000 0.000 0.254 101 T C 2.079 176.685 174.700 -0.158 0.000 0.961 101 T CA 2.131 64.162 62.100 -0.114 0.000 0.915 101 T CB 0.353 69.189 68.868 -0.054 0.000 1.186 101 T HN 1.254 nan 8.240 nan 0.000 0.505 102 T N -0.828 113.621 114.554 -0.175 0.000 3.056 102 T HA 0.370 4.720 4.350 0.000 0.000 0.243 102 T C 0.200 174.793 174.700 -0.178 0.000 0.995 102 T CA -0.270 61.760 62.100 -0.116 0.000 1.091 102 T CB -0.276 68.581 68.868 -0.019 0.000 0.990 102 T HN 0.140 nan 8.240 nan 0.000 0.464 103 F N 2.377 122.104 119.950 -0.371 0.000 2.411 103 F HA 0.634 5.162 4.527 0.000 0.000 0.355 103 F C -1.412 174.131 175.800 -0.428 0.000 1.117 103 F CA -2.485 55.349 58.000 -0.276 0.000 1.139 103 F CB 0.440 39.349 39.000 -0.151 0.000 1.120 103 F HN 0.008 nan 8.300 nan 0.000 0.493 104 F N 5.583 125.133 119.950 -0.667 0.000 2.495 104 F HA 0.525 5.052 4.527 0.000 0.000 0.327 104 F C -0.298 175.054 175.800 -0.748 0.000 1.103 104 F CA -0.789 56.927 58.000 -0.474 0.000 0.949 104 F CB 1.805 40.722 39.000 -0.138 0.000 1.142 104 F HN 0.386 nan 8.300 nan 0.000 0.457 105 K N 2.228 122.475 120.400 -0.255 0.000 2.466 105 K HA 0.786 5.106 4.320 0.000 0.000 0.260 105 K C -1.661 174.864 176.600 -0.125 0.000 1.011 105 K CA -0.972 55.186 56.287 -0.215 0.000 0.871 105 K CB 2.070 34.495 32.500 -0.125 0.000 1.404 105 K HN 0.552 nan 8.250 nan 0.000 0.450 106 L N 1.397 122.534 121.223 -0.143 0.000 2.399 106 L HA 0.401 4.742 4.340 0.000 0.000 0.266 106 L C -2.034 174.734 176.870 -0.171 0.000 1.114 106 L CA -2.260 52.486 54.840 -0.156 0.000 0.804 106 L CB 0.791 42.755 42.059 -0.158 0.000 1.146 106 L HN 0.543 nan 8.230 nan 0.000 0.451 107 P HA 0.246 nan 4.420 nan 0.000 0.271 107 P C -0.186 176.981 177.300 -0.222 0.000 1.233 107 P CA 0.236 63.188 63.100 -0.246 0.000 0.764 107 P CB 1.183 32.704 31.700 -0.298 0.000 0.825 108 G N 1.173 109.858 108.800 -0.192 0.000 2.452 108 G HA2 0.574 4.534 3.960 0.000 0.000 0.224 108 G HA3 0.574 4.534 3.960 0.000 0.000 0.224 108 G C -0.639 174.194 174.900 -0.112 0.000 1.208 108 G CA 0.336 45.343 45.100 -0.155 0.000 0.946 108 G HN 0.782 nan 8.290 nan 0.000 0.481 109 G N -1.236 107.514 108.800 -0.082 0.000 2.339 109 G HA2 0.423 4.383 3.960 0.000 0.000 0.275 109 G HA3 0.423 4.383 3.960 0.000 0.000 0.275 109 G C -1.407 173.468 174.900 -0.040 0.000 1.323 109 G CA -0.170 44.898 45.100 -0.053 0.000 0.927 109 G HN 0.728 nan 8.290 nan 0.000 0.486 110 E N -0.002 120.184 120.200 -0.024 0.000 2.313 110 E HA 0.467 4.817 4.350 0.000 0.000 0.276 110 E C -0.095 176.502 176.600 -0.006 0.000 1.031 110 E CA -0.251 56.144 56.400 -0.008 0.000 0.857 110 E CB 1.448 31.151 29.700 0.005 0.000 1.040 110 E HN 0.352 nan 8.360 nan 0.000 0.408 111 L N 3.370 124.596 121.223 0.005 0.000 2.326 111 L HA 0.200 4.541 4.340 0.000 0.000 0.278 111 L C 0.199 177.081 176.870 0.020 0.000 1.092 111 L CA -0.317 54.529 54.840 0.009 0.000 0.810 111 L CB 0.613 42.684 42.059 0.020 0.000 1.153 111 L HN 0.491 nan 8.230 nan 0.000 0.439 112 N N 3.805 122.514 118.700 0.015 0.000 2.518 112 N HA 0.155 4.896 4.740 0.000 0.000 0.266 112 N C -2.451 173.073 175.510 0.025 0.000 1.196 112 N CA -1.185 51.876 53.050 0.019 0.000 0.947 112 N CB 0.301 38.796 38.487 0.013 0.000 1.098 112 N HN 0.362 nan 8.380 nan 0.000 0.450 113 P HA 0.045 nan 4.420 nan 0.000 0.263 113 P C 0.779 178.094 177.300 0.025 0.000 1.195 113 P CA 0.652 63.770 63.100 0.029 0.000 0.762 113 P CB 0.537 32.252 31.700 0.025 0.000 0.799 114 G N 1.830 110.648 108.800 0.029 0.000 2.213 114 G HA2 -0.238 3.723 3.960 0.000 0.000 0.236 114 G HA3 -0.238 3.723 3.960 0.000 0.000 0.236 114 G C 0.218 175.132 174.900 0.024 0.000 0.991 114 G CA -0.233 44.882 45.100 0.026 0.000 0.629 114 G HN 0.593 nan 8.290 nan 0.000 0.517 115 E N 0.974 121.188 120.200 0.023 0.000 2.366 115 E HA 0.411 4.762 4.350 0.000 0.000 0.266 115 E C -0.082 176.529 176.600 0.019 0.000 1.051 115 E CA -0.349 56.061 56.400 0.016 0.000 0.884 115 E CB 0.439 30.144 29.700 0.008 0.000 1.006 115 E HN 0.234 nan 8.360 nan 0.000 0.417 116 D N 2.578 122.983 120.400 0.008 0.000 2.389 116 D HA -0.041 4.600 4.640 0.000 0.000 0.247 116 D C 0.693 176.986 176.300 -0.012 0.000 1.128 116 D CA 0.441 54.445 54.000 0.006 0.000 0.884 116 D CB 0.895 41.693 40.800 -0.004 0.000 1.194 116 D HN 0.440 nan 8.370 nan 0.000 0.441 117 E N 1.694 121.899 120.200 0.009 0.000 2.049 117 E HA -0.203 4.147 4.350 0.000 0.000 0.198 117 E C 1.910 178.411 176.600 -0.166 0.000 1.007 117 E CA 1.466 57.864 56.400 -0.002 0.000 0.809 117 E CB 0.035 29.811 29.700 0.126 0.000 0.749 117 E HN 0.408 nan 8.360 nan 0.000 0.450 118 V N 0.724 120.508 119.914 -0.217 0.000 2.453 118 V HA -0.172 3.949 4.120 0.000 0.000 0.247 118 V C 2.114 178.084 176.094 -0.208 0.000 1.048 118 V CA 1.688 63.784 62.300 -0.339 0.000 1.049 118 V CB -0.343 31.329 31.823 -0.250 0.000 0.672 118 V HN 0.135 nan 8.190 nan 0.000 0.457 119 E N 0.877 121.007 120.200 -0.115 0.000 2.216 119 E HA -0.028 4.323 4.350 0.000 0.000 0.192 119 E C 2.197 178.753 176.600 -0.073 0.000 0.988 119 E CA 1.048 57.406 56.400 -0.071 0.000 0.834 119 E CB -0.427 29.253 29.700 -0.035 0.000 0.772 119 E HN 0.508 nan 8.360 nan 0.000 0.479 120 G N 0.194 108.944 108.800 -0.083 0.000 2.430 120 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 120 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 120 G C 1.432 176.262 174.900 -0.116 0.000 1.146 120 G CA 0.585 45.640 45.100 -0.075 0.000 0.793 120 G HN 0.297 nan 8.290 nan 0.000 0.537 121 L N 0.642 121.762 121.223 -0.173 0.000 2.056 121 L HA 0.134 4.474 4.340 0.000 0.000 0.207 121 L C 2.641 179.343 176.870 -0.279 0.000 1.078 121 L CA 1.760 56.460 54.840 -0.232 0.000 0.749 121 L CB -0.378 41.491 42.059 -0.317 0.000 0.901 121 L HN 0.064 nan 8.230 nan 0.000 0.433 122 K N -0.739 119.527 120.400 -0.223 0.000 2.147 122 K HA -0.209 4.111 4.320 0.000 0.000 0.205 122 K C 2.250 178.782 176.600 -0.114 0.000 1.049 122 K CA 1.409 57.587 56.287 -0.182 0.000 0.936 122 K CB -0.207 32.292 32.500 -0.001 0.000 0.722 122 K HN 0.348 nan 8.250 nan 0.000 0.446 123 R N 1.381 121.832 120.500 -0.081 0.000 2.062 123 R HA -0.088 4.252 4.340 0.000 0.000 0.231 123 R C 2.292 178.547 176.300 -0.076 0.000 1.136 123 R CA 1.090 57.166 56.100 -0.041 0.000 0.948 123 R CB -0.298 29.983 30.300 -0.031 0.000 0.845 123 R HN 0.079 nan 8.270 nan 0.000 0.430 124 L N 0.452 121.600 121.223 -0.125 0.000 2.079 124 L HA -0.215 4.125 4.340 0.000 0.000 0.210 124 L C 2.712 179.453 176.870 -0.215 0.000 1.081 124 L CA 1.033 55.786 54.840 -0.144 0.000 0.752 124 L CB -0.310 41.661 42.059 -0.147 0.000 0.896 124 L HN 0.313 nan 8.230 nan 0.000 0.433 125 M N -0.747 118.630 119.600 -0.373 0.000 2.080 125 M HA -0.170 4.310 4.480 0.000 0.000 0.260 125 M C 2.368 178.520 176.300 -0.248 0.000 1.068 125 M CA 2.005 56.931 55.300 -0.622 0.000 1.109 125 M CB -1.416 30.287 32.600 -1.495 0.000 1.342 125 M HN 0.257 nan 8.290 nan 0.000 0.405 126 T N -0.568 113.987 114.554 0.003 0.000 2.904 126 T HA -0.134 4.217 4.350 0.000 0.000 0.267 126 T C 1.760 176.533 174.700 0.121 0.000 1.059 126 T CA 1.219 63.481 62.100 0.269 0.000 1.137 126 T CB -0.159 68.882 68.868 0.288 0.000 0.879 126 T HN 0.458 nan 8.240 nan 0.000 0.467 127 E N 0.464 120.680 120.200 0.027 0.000 2.077 127 E HA -0.134 4.216 4.350 0.000 0.000 0.193 127 E C 1.829 178.423 176.600 -0.011 0.000 0.989 127 E CA 1.047 57.450 56.400 0.005 0.000 0.800 127 E CB 0.039 29.726 29.700 -0.023 0.000 0.746 127 E HN 0.371 nan 8.360 nan 0.000 0.452 128 I N -0.173 120.361 120.570 -0.060 0.000 2.628 128 I HA -0.078 4.092 4.170 0.000 0.000 0.255 128 I C 2.160 178.248 176.117 -0.048 0.000 1.119 128 I CA 0.822 62.052 61.300 -0.117 0.000 1.448 128 I CB -0.593 37.262 38.000 -0.240 0.000 1.133 128 I HN 0.174 nan 8.210 nan 0.000 0.438 129 L N 0.125 121.374 121.223 0.043 0.000 2.749 129 L HA 0.335 4.676 4.340 0.000 0.000 0.242 129 L C 1.284 178.378 176.870 0.374 0.000 1.103 129 L CA -0.167 54.789 54.840 0.193 0.000 0.906 129 L CB 0.109 42.268 42.059 0.166 0.000 1.228 129 L HN 0.150 nan 8.230 nan 0.000 0.517 130 G N 2.029 111.040 108.800 0.352 0.000 2.321 130 G HA2 0.031 3.991 3.960 0.000 0.000 0.237 130 G HA3 0.031 3.991 3.960 0.000 0.000 0.237 130 G C 0.293 175.300 174.900 0.179 0.000 1.282 130 G CA -0.247 45.042 45.100 0.314 0.000 0.886 130 G HN 0.315 nan 8.290 nan 0.000 0.528 131 R N 2.181 122.743 120.500 0.102 0.000 2.694 131 R HA 0.163 4.503 4.340 0.000 0.000 0.268 131 R C 0.027 176.341 176.300 0.024 0.000 1.061 131 R CA -0.447 55.672 56.100 0.032 0.000 1.133 131 R CB 0.819 31.082 30.300 -0.062 0.000 1.020 131 R HN 0.436 nan 8.270 nan 0.000 0.475 132 Q N 0.939 120.749 119.800 0.016 0.000 2.319 132 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 132 Q C 0.372 176.367 176.000 -0.009 0.000 0.896 132 Q CA 0.469 56.278 55.803 0.011 0.000 0.942 132 Q CB 0.220 28.970 28.738 0.019 0.000 1.083 132 Q HN 0.743 nan 8.270 nan 0.000 0.510 133 D N 0.314 120.698 120.400 -0.027 0.000 2.263 133 D HA -0.100 4.540 4.640 0.000 0.000 0.208 133 D C 1.332 177.607 176.300 -0.041 0.000 0.971 133 D CA 1.688 55.663 54.000 -0.042 0.000 0.867 133 D CB 0.126 40.885 40.800 -0.070 0.000 0.929 133 D HN 0.445 nan 8.370 nan 0.000 0.492 134 G N -1.102 107.675 108.800 -0.037 0.000 2.258 134 G HA2 -0.280 3.681 3.960 0.000 0.000 0.233 134 G HA3 -0.280 3.681 3.960 0.000 0.000 0.233 134 G C 0.383 175.254 174.900 -0.047 0.000 1.006 134 G CA 0.223 45.303 45.100 -0.034 0.000 0.620 134 G HN 0.314 nan 8.290 nan 0.000 0.511 135 V N 2.135 122.009 119.914 -0.067 0.000 2.655 135 V HA 0.520 4.640 4.120 0.000 0.000 0.300 135 V C 1.617 177.653 176.094 -0.096 0.000 1.044 135 V CA 0.451 62.700 62.300 -0.085 0.000 1.095 135 V CB 0.814 32.572 31.823 -0.109 0.000 0.952 135 V HN 1.301 nan 8.190 nan 0.000 0.485 136 L N 5.265 126.433 121.223 -0.091 0.000 2.477 136 L HA 0.415 4.755 4.340 0.000 0.000 0.272 136 L C 0.357 177.137 176.870 -0.150 0.000 1.157 136 L CA 0.096 54.879 54.840 -0.095 0.000 0.889 136 L CB -0.457 41.559 42.059 -0.073 0.000 1.158 136 L HN 0.956 nan 8.230 nan 0.000 0.473 137 Q N 2.627 122.314 119.800 -0.188 0.000 2.400 137 Q HA 0.521 4.861 4.340 0.000 0.000 0.255 137 Q C -0.000 175.764 176.000 -0.392 0.000 1.008 137 Q CA 0.257 55.857 55.803 -0.338 0.000 0.841 137 Q CB 0.793 29.273 28.738 -0.430 0.000 1.220 137 Q HN 0.927 nan 8.270 nan 0.000 0.474 138 D N 3.923 124.135 120.400 -0.314 0.000 2.295 138 D HA 0.211 4.851 4.640 0.000 0.000 0.248 138 D C -1.205 174.952 176.300 -0.238 0.000 1.154 138 D CA -0.405 53.476 54.000 -0.199 0.000 0.857 138 D CB 0.394 41.138 40.800 -0.093 0.000 1.117 138 D HN 0.542 nan 8.370 nan 0.000 0.468 139 W N 1.371 122.678 121.300 0.012 0.000 2.316 139 W HA 0.449 5.109 4.660 0.000 0.000 0.311 139 W C -0.146 176.374 176.519 0.002 0.000 1.217 139 W CA -0.871 56.484 57.345 0.016 0.000 1.199 139 W CB 1.637 31.097 29.460 0.000 0.000 1.202 139 W HN 0.329 nan 8.180 nan 0.000 0.528 140 V N 5.440 125.503 119.914 0.248 0.000 2.277 140 V HA 0.407 4.527 4.120 0.000 0.000 0.269 140 V C 0.515 176.688 176.094 0.132 0.000 1.036 140 V CA -0.761 61.627 62.300 0.147 0.000 0.821 140 V CB -0.349 31.539 31.823 0.109 0.000 1.052 140 V HN 0.440 nan 8.190 nan 0.000 0.462 141 I N 1.832 122.450 120.570 0.079 0.000 2.312 141 I HA 0.637 4.807 4.170 0.000 0.000 0.290 141 I C 0.542 176.680 176.117 0.035 0.000 1.008 141 I CA -0.082 61.231 61.300 0.021 0.000 1.226 141 I CB 1.129 39.051 38.000 -0.130 0.000 1.371 141 I HN 0.687 nan 8.210 nan 0.000 0.468 142 D N 1.969 122.430 120.400 0.102 0.000 2.448 142 D HA 0.153 4.793 4.640 0.000 0.000 0.256 142 D C -0.725 175.690 176.300 0.191 0.000 1.108 142 D CA 0.691 54.765 54.000 0.123 0.000 0.848 142 D CB 1.097 41.958 40.800 0.102 0.000 1.281 142 D HN 0.782 nan 8.370 nan 0.000 0.509 143 D N 0.298 120.846 120.400 0.246 0.000 2.696 143 D HA 0.188 4.828 4.640 0.000 0.000 0.251 143 D C -0.765 175.702 176.300 0.278 0.000 1.188 143 D CA -0.441 53.723 54.000 0.273 0.000 0.876 143 D CB 2.254 43.240 40.800 0.312 0.000 1.334 143 D HN -0.086 nan 8.370 nan 0.000 0.540 144 C N 3.637 123.031 119.300 0.158 0.000 2.585 144 C HA 0.421 4.881 4.460 0.000 0.000 0.406 144 C C 1.497 176.450 174.990 -0.061 0.000 1.312 144 C CA -0.301 58.589 59.018 -0.213 0.000 1.924 144 C CB -1.235 26.317 27.740 -0.313 0.000 2.578 144 C HN 0.797 nan 8.230 nan 0.000 0.580 145 I N 3.552 124.060 120.570 -0.103 0.000 4.327 145 I HA 0.525 4.695 4.170 0.000 0.000 0.331 145 I C 0.626 176.755 176.117 0.019 0.000 1.348 145 I CA 0.169 61.496 61.300 0.046 0.000 1.152 145 I CB -0.085 38.007 38.000 0.154 0.000 1.151 145 I HN 0.739 nan 8.210 nan 0.000 0.410 146 G N 1.070 109.831 108.800 -0.065 0.000 2.579 146 G HA2 0.361 4.322 3.960 0.000 0.000 0.292 146 G HA3 0.361 4.322 3.960 0.000 0.000 0.292 146 G C -2.199 172.645 174.900 -0.093 0.000 1.484 146 G CA -0.612 44.483 45.100 -0.009 0.000 0.813 146 G HN 0.052 nan 8.290 nan 0.000 0.515 147 N N -0.244 118.359 118.700 -0.161 0.000 2.352 147 N HA 0.515 5.255 4.740 0.000 0.000 0.291 147 N C -1.745 173.449 175.510 -0.527 0.000 1.040 147 N CA -0.272 52.563 53.050 -0.358 0.000 0.864 147 N CB 2.290 40.554 38.487 -0.372 0.000 1.440 147 N HN 0.492 nan 8.380 nan 0.000 0.483 148 W N 1.570 122.523 121.300 -0.578 0.000 2.839 148 W HA 0.515 5.175 4.660 0.000 0.000 0.334 148 W C -0.508 175.805 176.519 -0.343 0.000 1.064 148 W CA -0.593 56.564 57.345 -0.313 0.000 1.236 148 W CB 1.404 30.746 29.460 -0.198 0.000 1.405 148 W HN 0.250 nan 8.180 nan 0.000 0.478 149 W N 2.529 123.963 121.300 0.223 0.000 2.706 149 W HA 0.552 5.213 4.660 0.000 0.000 0.346 149 W C -0.127 176.467 176.519 0.124 0.000 1.071 149 W CA -1.316 56.135 57.345 0.176 0.000 1.206 149 W CB 2.081 31.609 29.460 0.113 0.000 1.413 149 W HN 0.043 nan 8.180 nan 0.000 0.542 150 R N 3.004 123.688 120.500 0.307 0.000 2.275 150 R HA 0.246 4.586 4.340 0.000 0.000 0.326 150 R C -1.770 174.591 176.300 0.102 0.000 0.973 150 R CA -1.500 54.699 56.100 0.164 0.000 0.854 150 R CB 1.705 32.075 30.300 0.116 0.000 1.156 150 R HN 0.043 nan 8.270 nan 0.000 0.487 151 P HA -0.039 nan 4.420 nan 0.000 0.215 151 P C -0.682 176.542 177.300 -0.127 0.000 1.157 151 P CA 1.033 64.139 63.100 0.010 0.000 0.859 151 P CB 0.342 32.091 31.700 0.083 0.000 0.786 152 N N -2.189 116.445 118.700 -0.110 0.000 2.453 152 N HA 0.356 5.096 4.740 0.000 0.000 0.290 152 N C -0.876 174.502 175.510 -0.220 0.000 1.250 152 N CA -0.759 52.161 53.050 -0.217 0.000 0.815 152 N CB 0.583 39.028 38.487 -0.069 0.000 1.381 152 N HN -0.250 nan 8.380 nan 0.000 0.510 153 F N 1.151 121.083 119.950 -0.031 0.000 2.625 153 F HA 0.180 4.708 4.527 0.000 0.000 0.373 153 F C 0.336 176.000 175.800 -0.227 0.000 1.158 153 F CA 0.365 58.386 58.000 0.036 0.000 1.354 153 F CB -0.959 38.063 39.000 0.036 0.000 1.692 153 F HN 0.257 nan 8.300 nan 0.000 0.634 154 E N -0.270 119.861 120.200 -0.115 0.000 2.456 154 E HA 0.270 4.620 4.350 0.000 0.000 0.276 154 E C -1.905 174.618 176.600 -0.129 0.000 0.981 154 E CA -1.944 54.204 56.400 -0.421 0.000 0.814 154 E CB 1.695 31.285 29.700 -0.183 0.000 1.382 154 E HN -0.144 nan 8.360 nan 0.000 0.459 155 P HA -0.024 nan 4.420 nan 0.000 0.216 155 P C -2.197 175.135 177.300 0.052 0.000 1.153 155 P CA 0.913 64.094 63.100 0.135 0.000 0.848 155 P CB -0.877 30.864 31.700 0.068 0.000 0.787 156 P HA 0.037 nan 4.420 nan 0.000 0.264 156 P C -0.391 176.743 177.300 -0.278 0.000 1.183 156 P CA 0.995 63.993 63.100 -0.170 0.000 0.763 156 P CB 0.193 31.832 31.700 -0.103 0.000 0.807 157 Q N 1.366 120.880 119.800 -0.478 0.000 2.389 157 Q HA 0.563 4.904 4.340 0.000 0.000 0.277 157 Q C -1.306 174.437 176.000 -0.428 0.000 1.082 157 Q CA -0.614 55.020 55.803 -0.282 0.000 0.810 157 Q CB 2.029 30.766 28.738 -0.002 0.000 1.374 157 Q HN 0.385 nan 8.270 nan 0.000 0.422 158 Y N -0.148 120.287 120.300 0.226 0.000 2.553 158 Y HA 0.356 4.907 4.550 0.000 0.000 0.347 158 Y C -1.992 173.598 175.900 -0.516 0.000 1.019 158 Y CA -2.306 55.670 58.100 -0.208 0.000 1.032 158 Y CB 1.428 39.507 38.460 -0.635 0.000 1.284 158 Y HN 0.462 nan 8.280 nan 0.000 0.466 159 P HA 0.068 nan 4.420 nan 0.000 0.253 159 P C -1.462 175.777 177.300 -0.102 0.000 1.508 159 P CA 0.555 63.125 63.100 -0.884 0.000 0.883 159 P CB -0.402 30.722 31.700 -0.959 0.000 1.519 160 Y N -3.266 117.149 120.300 0.192 0.000 2.662 160 Y HA 0.491 5.042 4.550 0.000 0.000 0.334 160 Y C -0.923 174.930 175.900 -0.078 0.000 1.185 160 Y CA -1.951 56.178 58.100 0.049 0.000 1.074 160 Y CB 0.141 38.558 38.460 -0.071 0.000 1.330 160 Y HN -0.354 nan 8.280 nan 0.000 0.458 161 I N 3.704 124.102 120.570 -0.286 0.000 2.352 161 I HA 0.366 4.536 4.170 0.000 0.000 0.290 161 I C -2.245 173.809 176.117 -0.105 0.000 1.036 161 I CA -1.788 59.296 61.300 -0.360 0.000 1.336 161 I CB 1.005 38.586 38.000 -0.698 0.000 1.407 161 I HN 0.397 nan 8.210 nan 0.000 0.497 162 P HA 0.044 nan 4.420 nan 0.000 0.268 162 P C 0.540 177.725 177.300 -0.192 0.000 1.205 162 P CA -0.153 62.890 63.100 -0.095 0.000 0.771 162 P CB 0.898 32.478 31.700 -0.199 0.000 0.858 163 A N 2.927 125.695 122.820 -0.087 0.000 1.986 163 A HA -0.222 4.099 4.320 0.000 0.000 0.220 163 A C 1.531 179.091 177.584 -0.040 0.000 1.171 163 A CA 1.680 53.680 52.037 -0.062 0.000 0.640 163 A CB -1.325 17.662 19.000 -0.022 0.000 0.811 163 A HN 0.796 nan 8.150 nan 0.000 0.451 164 H N -2.040 116.997 119.070 -0.056 0.000 2.538 164 H HA 0.397 4.954 4.556 0.001 0.000 0.286 164 H C -0.391 174.914 175.328 -0.038 0.000 1.035 164 H CA -0.425 55.598 56.048 -0.042 0.000 1.169 164 H CB -0.354 29.388 29.762 -0.034 0.000 1.417 164 H HN 0.250 nan 8.280 nan 0.000 0.567 165 I N 2.474 122.838 120.570 -0.343 0.000 2.406 165 I HA 0.088 4.258 4.170 0.000 0.000 0.290 165 I C 1.071 177.092 176.117 -0.160 0.000 0.999 165 I CA -0.310 60.829 61.300 -0.268 0.000 1.124 165 I CB 2.016 39.818 38.000 -0.331 0.000 1.289 165 I HN 0.173 nan 8.210 nan 0.000 0.441 166 T N 2.234 116.735 114.554 -0.089 0.000 2.999 166 T HA 0.223 4.573 4.350 0.000 0.000 0.247 166 T C 0.578 175.265 174.700 -0.022 0.000 1.012 166 T CA 0.013 62.078 62.100 -0.058 0.000 1.048 166 T CB 0.278 69.133 68.868 -0.022 0.000 1.020 166 T HN 0.351 nan 8.240 nan 0.000 0.478 167 K N 2.764 123.178 120.400 0.023 0.000 2.527 167 K HA 0.547 4.867 4.320 0.000 0.000 0.240 167 K C -3.075 173.577 176.600 0.086 0.000 0.989 167 K CA -1.821 54.533 56.287 0.111 0.000 0.985 167 K CB 1.832 34.475 32.500 0.237 0.000 1.221 167 K HN 0.180 nan 8.250 nan 0.000 0.458 168 P HA 0.102 nan 4.420 nan 0.000 0.272 168 P C 0.112 177.463 177.300 0.086 0.000 1.230 168 P CA -0.539 62.597 63.100 0.060 0.000 0.788 168 P CB 0.837 32.654 31.700 0.195 0.000 0.949 169 K N 0.260 120.597 120.400 -0.105 0.000 2.314 169 K HA 0.108 4.428 4.320 0.000 0.000 0.198 169 K C 0.503 177.166 176.600 0.105 0.000 1.045 169 K CA 0.821 56.970 56.287 -0.231 0.000 0.988 169 K CB 0.569 32.609 32.500 -0.767 0.000 0.783 169 K HN 0.545 nan 8.250 nan 0.000 0.484 170 E N 0.132 120.425 120.200 0.156 0.000 2.352 170 E HA 0.132 4.483 4.350 0.000 0.000 0.280 170 E C -1.686 175.053 176.600 0.231 0.000 0.930 170 E CA -0.405 56.105 56.400 0.184 0.000 0.765 170 E CB 1.754 31.525 29.700 0.118 0.000 1.219 170 E HN 0.132 nan 8.360 nan 0.000 0.434 171 H N 4.449 123.542 119.070 0.039 0.000 2.860 171 H HA 0.312 4.868 4.556 0.000 0.000 0.312 171 H C -1.268 173.957 175.328 -0.172 0.000 0.995 171 H CA -0.648 55.298 56.048 -0.170 0.000 1.311 171 H CB 1.248 30.945 29.762 -0.109 0.000 1.478 171 H HN 0.319 nan 8.280 nan 0.000 0.508 172 K N 4.874 124.997 120.400 -0.461 0.000 2.156 172 K HA 0.244 4.564 4.320 0.000 0.000 0.271 172 K C -1.007 175.261 176.600 -0.554 0.000 0.995 172 K CA -0.700 55.354 56.287 -0.389 0.000 0.890 172 K CB 1.010 33.399 32.500 -0.186 0.000 1.073 172 K HN 0.525 nan 8.250 nan 0.000 0.454 173 K N 4.631 124.785 120.400 -0.410 0.000 2.463 173 K HA 0.316 4.636 4.320 0.000 0.000 0.255 173 K C -1.539 174.906 176.600 -0.257 0.000 0.942 173 K CA -0.669 55.391 56.287 -0.379 0.000 0.814 173 K CB 0.915 33.219 32.500 -0.327 0.000 1.122 173 K HN 0.389 nan 8.250 nan 0.000 0.425 174 L N 5.002 126.040 121.223 -0.308 0.000 2.295 174 L HA 0.525 4.865 4.340 0.000 0.000 0.285 174 L C -0.977 175.666 176.870 -0.379 0.000 1.035 174 L CA -0.167 54.550 54.840 -0.204 0.000 0.806 174 L CB 0.777 42.787 42.059 -0.082 0.000 1.214 174 L HN 0.509 nan 8.230 nan 0.000 0.426 175 F N 2.707 122.634 119.950 -0.038 0.000 2.551 175 F HA 0.474 5.001 4.527 0.001 0.000 0.316 175 F C -0.082 175.695 175.800 -0.039 0.000 1.089 175 F CA -0.694 57.293 58.000 -0.021 0.000 0.915 175 F CB 1.721 40.699 39.000 -0.037 0.000 1.186 175 F HN 0.214 nan 8.300 nan 0.000 0.456 176 L N 3.856 125.167 121.223 0.146 0.000 2.360 176 L HA 0.449 4.790 4.340 0.000 0.000 0.276 176 L C -0.936 175.965 176.870 0.052 0.000 1.121 176 L CA -0.377 54.472 54.840 0.016 0.000 0.845 176 L CB 0.607 42.565 42.059 -0.168 0.000 1.143 176 L HN 0.364 nan 8.230 nan 0.000 0.452 177 V N 5.425 125.355 119.914 0.027 0.000 2.347 177 V HA 0.229 4.349 4.120 0.000 0.000 0.280 177 V C -0.107 176.039 176.094 0.088 0.000 1.021 177 V CA -0.573 61.769 62.300 0.070 0.000 0.847 177 V CB 1.435 33.296 31.823 0.063 0.000 0.990 177 V HN 0.735 nan 8.190 nan 0.000 0.444 178 Q N 4.660 124.526 119.800 0.111 0.000 2.323 178 Q HA 0.432 4.772 4.340 0.000 0.000 0.257 178 Q C -0.523 175.590 176.000 0.188 0.000 1.022 178 Q CA -0.069 55.809 55.803 0.126 0.000 0.919 178 Q CB 1.029 29.833 28.738 0.109 0.000 1.220 178 Q HN 0.613 nan 8.270 nan 0.000 0.427 179 L N 2.365 123.720 121.223 0.220 0.000 2.453 179 L HA 0.119 4.460 4.340 0.000 0.000 0.261 179 L C 0.826 177.873 176.870 0.295 0.000 1.179 179 L CA -0.556 54.454 54.840 0.284 0.000 0.813 179 L CB 0.414 42.661 42.059 0.313 0.000 1.110 179 L HN 0.508 nan 8.230 nan 0.000 0.466 180 Q N 0.888 120.801 119.800 0.187 0.000 2.316 180 Q HA 0.031 4.371 4.340 0.000 0.000 0.215 180 Q C 0.709 176.560 176.000 -0.248 0.000 1.020 180 Q CA -0.325 55.480 55.803 0.003 0.000 0.970 180 Q CB 0.844 29.519 28.738 -0.106 0.000 1.187 180 Q HN 0.598 nan 8.270 nan 0.000 0.546 181 E N 0.477 120.268 120.200 -0.682 0.000 2.058 181 E HA -0.158 4.192 4.350 0.000 0.000 0.194 181 E C -0.342 175.713 176.600 -0.909 0.000 0.997 181 E CA 1.316 56.900 56.400 -1.361 0.000 0.801 181 E CB 0.402 29.551 29.700 -0.918 0.000 0.746 181 E HN 0.283 nan 8.360 nan 0.000 0.450 182 K N -1.020 119.013 120.400 -0.613 0.000 2.426 182 K HA 0.692 5.012 4.320 0.000 0.000 0.251 182 K C -1.585 174.752 176.600 -0.438 0.000 0.941 182 K CA -0.498 55.426 56.287 -0.605 0.000 0.808 182 K CB 2.380 34.611 32.500 -0.448 0.000 1.265 182 K HN 0.097 nan 8.250 nan 0.000 0.432 183 A N 1.670 124.226 122.820 -0.441 0.000 2.594 183 A HA 0.553 4.873 4.320 0.000 0.000 0.296 183 A C -2.254 174.883 177.584 -0.746 0.000 1.061 183 A CA -0.687 51.038 52.037 -0.520 0.000 0.689 183 A CB 1.248 19.947 19.000 -0.501 0.000 1.280 183 A HN 0.503 nan 8.150 nan 0.000 0.406 184 L N 1.464 122.209 121.223 -0.797 0.000 2.307 184 L HA 0.945 5.285 4.340 0.000 0.000 0.284 184 L C -1.572 174.815 176.870 -0.805 0.000 1.023 184 L CA -0.478 53.960 54.840 -0.670 0.000 0.810 184 L CB 0.591 42.434 42.059 -0.359 0.000 1.231 184 L HN 0.548 nan 8.230 nan 0.000 0.423 185 F N 3.249 123.127 119.950 -0.120 0.000 2.579 185 F HA 0.853 5.381 4.527 0.001 0.000 0.324 185 F C 0.119 175.967 175.800 0.080 0.000 1.058 185 F CA -0.625 57.392 58.000 0.028 0.000 0.944 185 F CB 1.934 41.024 39.000 0.150 0.000 1.245 185 F HN 0.587 nan 8.300 nan 0.000 0.477 186 A N 1.290 124.293 122.820 0.305 0.000 2.332 186 A HA 0.748 5.068 4.320 0.000 0.000 0.300 186 A C -1.517 176.177 177.584 0.184 0.000 1.153 186 A CA -0.673 51.484 52.037 0.200 0.000 0.764 186 A CB 0.786 19.860 19.000 0.123 0.000 1.174 186 A HN 0.514 nan 8.150 nan 0.000 0.467 187 V N 3.873 123.888 119.914 0.168 0.000 2.439 187 V HA 0.352 4.472 4.120 0.000 0.000 0.282 187 V C -2.347 173.809 176.094 0.104 0.000 1.039 187 V CA -1.897 60.474 62.300 0.119 0.000 0.913 187 V CB 1.345 33.236 31.823 0.114 0.000 0.983 187 V HN 0.741 nan 8.190 nan 0.000 0.460 188 P HA 0.157 nan 4.420 nan 0.000 0.268 188 P C 0.520 177.887 177.300 0.112 0.000 1.204 188 P CA -0.076 63.093 63.100 0.115 0.000 0.768 188 P CB 0.554 32.364 31.700 0.184 0.000 0.842 189 K N 2.424 122.839 120.400 0.024 0.000 2.281 189 K HA -0.174 4.147 4.320 0.000 0.000 0.203 189 K C 1.463 178.032 176.600 -0.051 0.000 1.046 189 K CA 1.362 57.648 56.287 -0.001 0.000 0.938 189 K CB -0.283 32.212 32.500 -0.008 0.000 0.737 189 K HN 0.552 nan 8.250 nan 0.000 0.458 190 N N -0.048 118.563 118.700 -0.148 0.000 2.459 190 N HA -0.137 4.603 4.740 0.000 0.000 0.181 190 N C -0.014 175.276 175.510 -0.367 0.000 1.046 190 N CA 0.882 53.759 53.050 -0.288 0.000 0.904 190 N CB -0.131 38.059 38.487 -0.494 0.000 0.964 190 N HN 0.146 nan 8.380 nan 0.000 0.444 191 Y N -0.000 120.256 120.300 -0.072 0.000 2.534 191 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 191 Y C 0.297 176.170 175.900 -0.045 0.000 1.154 191 Y CA -0.916 57.151 58.100 -0.055 0.000 1.192 191 Y CB 1.439 39.868 38.460 -0.052 0.000 1.275 191 Y HN -0.268 nan 8.280 nan 0.000 0.491 192 K N 1.211 121.690 120.400 0.131 0.000 2.464 192 K HA 0.499 4.820 4.320 0.000 0.000 0.253 192 K C -1.931 174.685 176.600 0.026 0.000 0.933 192 K CA -0.626 55.693 56.287 0.053 0.000 0.801 192 K CB 2.144 34.656 32.500 0.021 0.000 1.271 192 K HN 0.517 nan 8.250 nan 0.000 0.430 193 L N 3.934 125.119 121.223 -0.062 0.000 2.276 193 L HA 0.529 4.869 4.340 0.000 0.000 0.286 193 L C -0.854 175.926 176.870 -0.151 0.000 1.061 193 L CA -0.573 54.175 54.840 -0.155 0.000 0.807 193 L CB 1.086 42.930 42.059 -0.359 0.000 1.177 193 L HN 0.466 nan 8.230 nan 0.000 0.429 194 V N 2.397 122.264 119.914 -0.078 0.000 2.667 194 V HA 0.856 4.976 4.120 0.000 0.000 0.308 194 V C 0.169 176.185 176.094 -0.129 0.000 1.048 194 V CA -0.562 61.701 62.300 -0.062 0.000 0.928 194 V CB 1.401 33.253 31.823 0.049 0.000 1.004 194 V HN 0.881 nan 8.190 nan 0.000 0.444 195 A N 3.167 125.923 122.820 -0.107 0.000 2.838 195 A HA 0.809 5.129 4.320 0.000 0.000 0.337 195 A C 0.606 178.205 177.584 0.026 0.000 1.383 195 A CA -0.008 51.988 52.037 -0.068 0.000 0.985 195 A CB -0.499 18.444 19.000 -0.095 0.000 1.157 195 A HN 1.826 nan 8.150 nan 0.000 0.497 196 A N 4.366 127.111 122.820 -0.126 0.000 2.451 196 A HA 0.582 4.902 4.320 0.000 0.000 0.266 196 A C -2.233 175.120 177.584 -0.386 0.000 1.119 196 A CA -1.204 50.672 52.037 -0.269 0.000 0.786 196 A CB -0.231 18.472 19.000 -0.495 0.000 1.061 196 A HN 0.554 nan 8.150 nan 0.000 0.503 197 P HA 0.103 nan 4.420 nan 0.000 0.271 197 P C 0.936 177.752 177.300 -0.806 0.000 1.218 197 P CA -0.298 62.177 63.100 -1.042 0.000 0.780 197 P CB 0.797 31.768 31.700 -1.215 0.000 0.901 198 L N 2.047 122.941 121.223 -0.548 0.000 2.043 198 L HA -0.234 4.106 4.340 0.000 0.000 0.212 198 L C 2.524 179.281 176.870 -0.189 0.000 1.075 198 L CA 1.903 56.572 54.840 -0.285 0.000 0.752 198 L CB -1.055 40.934 42.059 -0.118 0.000 0.891 198 L HN 0.395 nan 8.230 nan 0.000 0.432 199 F N 0.109 120.016 119.950 -0.071 0.000 2.269 199 F HA -0.158 4.369 4.527 0.000 0.000 0.301 199 F C 2.292 178.109 175.800 0.028 0.000 1.082 199 F CA 1.248 59.250 58.000 0.004 0.000 1.360 199 F CB -0.790 38.204 39.000 -0.009 0.000 1.041 199 F HN -0.012 nan 8.300 nan 0.000 0.512 200 E N 1.156 121.091 120.200 -0.443 0.000 2.208 200 E HA -0.050 4.300 4.350 0.000 0.000 0.193 200 E C 1.825 178.353 176.600 -0.121 0.000 0.988 200 E CA 1.185 57.467 56.400 -0.197 0.000 0.828 200 E CB -0.367 29.114 29.700 -0.366 0.000 0.763 200 E HN 0.603 nan 8.360 nan 0.000 0.478 201 L N -0.766 120.303 121.223 -0.257 0.000 2.202 201 L HA 0.066 4.406 4.340 0.000 0.000 0.205 201 L C 0.708 177.568 176.870 -0.016 0.000 1.083 201 L CA -0.048 54.633 54.840 -0.265 0.000 0.790 201 L CB -0.368 41.465 42.059 -0.377 0.000 0.942 201 L HN 0.127 nan 8.230 nan 0.000 0.452 202 Y N 2.540 122.809 120.300 -0.051 0.000 2.729 202 Y HA -0.104 4.446 4.550 0.000 0.000 0.331 202 Y C 0.563 176.493 175.900 0.051 0.000 1.208 202 Y CA 0.249 58.359 58.100 0.016 0.000 1.521 202 Y CB -0.175 38.312 38.460 0.045 0.000 1.233 202 Y HN 0.199 nan 8.280 nan 0.000 0.539 203 D N 3.178 123.262 120.400 -0.526 0.000 2.907 203 D HA -0.265 4.375 4.640 0.000 0.000 0.226 203 D C -1.060 175.159 176.300 -0.135 0.000 1.141 203 D CA 1.236 54.968 54.000 -0.447 0.000 0.779 203 D CB -1.342 39.089 40.800 -0.616 0.000 1.095 203 D HN 0.598 nan 8.370 nan 0.000 0.430 204 N N -0.967 117.709 118.700 -0.041 0.000 2.696 204 N HA 0.562 5.302 4.740 0.000 0.000 0.308 204 N C 0.878 176.432 175.510 0.073 0.000 1.915 204 N CA 0.366 53.447 53.050 0.051 0.000 0.906 204 N CB 0.147 38.722 38.487 0.147 0.000 1.284 204 N HN 0.166 nan 8.380 nan 0.000 0.488 205 A N 0.968 123.804 122.820 0.027 0.000 1.902 205 A HA 0.046 4.367 4.320 0.000 0.000 0.217 205 A C -0.510 177.087 177.584 0.020 0.000 1.181 205 A CA 1.179 53.233 52.037 0.028 0.000 0.623 205 A CB -0.979 18.034 19.000 0.022 0.000 0.818 205 A HN 0.389 nan 8.150 nan 0.000 0.443 206 P HA -0.043 nan 4.420 nan 0.000 0.222 206 P C 1.482 178.756 177.300 -0.043 0.000 1.147 206 P CA 1.576 64.674 63.100 -0.004 0.000 0.790 206 P CB -0.189 31.510 31.700 -0.001 0.000 0.780 207 G N -2.384 106.367 108.800 -0.082 0.000 2.459 207 G HA2 -0.130 3.831 3.960 0.000 0.000 0.213 207 G HA3 -0.130 3.831 3.960 0.000 0.000 0.213 207 G C 0.561 175.153 174.900 -0.513 0.000 1.155 207 G CA 0.476 45.391 45.100 -0.308 0.000 0.811 207 G HN 0.252 nan 8.290 nan 0.000 0.534 208 Y N -0.266 120.013 120.300 -0.035 0.000 2.666 208 Y HA 0.437 4.987 4.550 0.000 0.000 0.260 208 Y C 1.198 177.043 175.900 -0.091 0.000 1.089 208 Y CA -0.470 57.584 58.100 -0.078 0.000 1.246 208 Y CB 0.906 39.256 38.460 -0.184 0.000 1.353 208 Y HN 0.426 nan 8.280 nan 0.000 0.558 209 G N 1.651 110.480 108.800 0.048 0.000 2.781 209 G HA2 -0.199 3.762 3.960 0.000 0.000 0.683 209 G HA3 -0.199 3.762 3.960 0.000 0.000 0.683 209 G C -1.923 172.946 174.900 -0.052 0.000 1.390 209 G CA -0.490 44.605 45.100 -0.008 0.000 0.850 209 G HN 0.011 nan 8.290 nan 0.000 0.557 210 P HA -0.051 nan 4.420 nan 0.000 0.218 210 P C 2.008 179.157 177.300 -0.251 0.000 1.149 210 P CA 1.608 64.655 63.100 -0.089 0.000 0.817 210 P CB 0.145 31.816 31.700 -0.049 0.000 0.785 211 I N -0.777 119.479 120.570 -0.524 0.000 2.206 211 I HA -0.139 4.032 4.170 0.000 0.000 0.239 211 I C 2.662 178.566 176.117 -0.356 0.000 1.078 211 I CA 0.996 61.819 61.300 -0.795 0.000 1.367 211 I CB -0.570 36.802 38.000 -1.048 0.000 1.078 211 I HN -0.225 nan 8.210 nan 0.000 0.413 212 I N 0.971 121.384 120.570 -0.261 0.000 2.226 212 I HA -0.290 3.880 4.170 0.000 0.000 0.245 212 I C 2.674 178.699 176.117 -0.153 0.000 1.100 212 I CA 1.801 62.985 61.300 -0.193 0.000 1.374 212 I CB -0.389 37.510 38.000 -0.168 0.000 1.057 212 I HN 0.306 nan 8.210 nan 0.000 0.413 213 S N -0.273 115.373 115.700 -0.089 0.000 2.474 213 S HA -0.114 4.356 4.470 0.000 0.000 0.235 213 S C 1.879 176.475 174.600 -0.007 0.000 0.997 213 S CA 0.900 59.071 58.200 -0.049 0.000 0.949 213 S CB -0.535 62.672 63.200 0.011 0.000 0.766 213 S HN 0.531 nan 8.310 nan 0.000 0.517 214 S N 0.741 116.458 115.700 0.029 0.000 2.575 214 S HA 0.294 4.764 4.470 0.000 0.000 0.215 214 S C 1.472 176.155 174.600 0.138 0.000 0.966 214 S CA -0.314 57.962 58.200 0.126 0.000 0.911 214 S CB -0.639 62.716 63.200 0.259 0.000 0.780 214 S HN 0.499 nan 8.310 nan 0.000 0.514 215 L N 1.090 122.354 121.223 0.067 0.000 2.083 215 L HA 0.046 4.386 4.340 0.000 0.000 0.209 215 L C -0.726 176.209 176.870 0.109 0.000 1.083 215 L CA 1.061 55.941 54.840 0.067 0.000 0.752 215 L CB -1.420 40.627 42.059 -0.019 0.000 0.899 215 L HN 0.279 nan 8.230 nan 0.000 0.433 216 P HA -0.180 nan 4.420 nan 0.000 0.216 216 P C 1.306 178.699 177.300 0.155 0.000 1.150 216 P CA 1.140 64.320 63.100 0.132 0.000 0.837 216 P CB 0.104 31.894 31.700 0.150 0.000 0.786 217 Q N -0.459 119.449 119.800 0.180 0.000 1.993 217 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 217 Q C 2.612 178.690 176.000 0.130 0.000 0.984 217 Q CA 2.057 57.953 55.803 0.154 0.000 0.837 217 Q CB -1.877 26.965 28.738 0.174 0.000 0.902 217 Q HN 0.159 nan 8.270 nan 0.000 0.423 218 L N -0.012 121.298 121.223 0.145 0.000 2.081 218 L HA -0.109 4.231 4.340 0.000 0.000 0.212 218 L C 2.311 179.301 176.870 0.200 0.000 1.080 218 L CA 2.022 56.948 54.840 0.144 0.000 0.754 218 L CB -1.585 40.572 42.059 0.164 0.000 0.893 218 L HN 0.348 nan 8.230 nan 0.000 0.433 219 L N 0.286 121.665 121.223 0.260 0.000 2.395 219 L HA -0.087 4.254 4.340 0.000 0.000 0.218 219 L C 2.960 180.058 176.870 0.381 0.000 1.130 219 L CA 1.074 56.174 54.840 0.434 0.000 0.826 219 L CB -0.335 41.953 42.059 0.382 0.000 0.941 219 L HN 0.696 nan 8.230 nan 0.000 0.451 220 S N 0.462 116.278 115.700 0.193 0.000 2.507 220 S HA -0.191 4.279 4.470 0.000 0.000 0.235 220 S C 1.915 176.506 174.600 -0.016 0.000 0.988 220 S CA 0.677 58.945 58.200 0.113 0.000 0.944 220 S CB -0.421 62.822 63.200 0.071 0.000 0.762 220 S HN 0.603 nan 8.310 nan 0.000 0.526 221 R N -0.310 120.104 120.500 -0.143 0.000 2.275 221 R HA 0.231 4.571 4.340 0.000 0.000 0.199 221 R C -0.528 175.469 176.300 -0.505 0.000 0.989 221 R CA -0.001 55.894 56.100 -0.342 0.000 1.016 221 R CB -0.391 29.639 30.300 -0.449 0.000 0.918 221 R HN 0.381 nan 8.270 nan 0.000 0.473 222 F N 1.915 121.673 119.950 -0.320 0.000 2.404 222 F HA 0.206 4.733 4.527 0.000 0.000 0.345 222 F C 0.381 175.773 175.800 -0.679 0.000 1.110 222 F CA -1.347 56.306 58.000 -0.577 0.000 1.130 222 F CB 0.842 39.285 39.000 -0.929 0.000 1.129 222 F HN -0.046 nan 8.300 nan 0.000 0.500 223 N N 3.430 121.971 118.700 -0.265 0.000 2.415 223 N HA 0.131 4.871 4.740 0.000 0.000 0.250 223 N C -1.331 174.067 175.510 -0.187 0.000 1.127 223 N CA -0.102 52.847 53.050 -0.168 0.000 0.945 223 N CB -0.212 38.237 38.487 -0.063 0.000 1.196 223 N HN 0.226 nan 8.380 nan 0.000 0.499 224 F N 3.942 123.917 119.950 0.041 0.000 2.420 224 F HA 0.358 4.885 4.527 0.000 0.000 0.352 224 F C 0.562 176.260 175.800 -0.170 0.000 1.108 224 F CA -0.836 57.085 58.000 -0.131 0.000 1.162 224 F CB 0.594 39.422 39.000 -0.286 0.000 1.118 224 F HN 0.231 nan 8.300 nan 0.000 0.510 225 I N 4.515 125.074 120.570 -0.019 0.000 2.365 225 I HA 0.089 4.260 4.170 0.000 0.000 0.291 225 I C -0.563 175.406 176.117 -0.246 0.000 1.004 225 I CA -0.939 60.337 61.300 -0.040 0.000 1.311 225 I CB 0.380 38.363 38.000 -0.028 0.000 1.401 225 I HN 0.505 nan 8.210 nan 0.000 0.491 226 Y N 4.843 125.061 120.300 -0.136 0.000 2.880 226 Y HA 0.276 4.826 4.550 0.000 0.000 0.329 226 Y C 0.767 176.582 175.900 -0.141 0.000 1.156 226 Y CA -0.597 57.290 58.100 -0.354 0.000 1.348 226 Y CB -0.080 38.046 38.460 -0.555 0.000 1.280 226 Y HN 0.466 nan 8.280 nan 0.000 0.516 227 N N 2.247 120.984 118.700 0.062 0.000 2.513 227 N HA 0.519 5.259 4.740 0.000 0.000 0.268 227 N C -0.097 175.594 175.510 0.300 0.000 1.180 227 N CA 0.067 53.204 53.050 0.145 0.000 0.948 227 N CB 1.204 39.749 38.487 0.096 0.000 1.083 227 N HN 0.434 nan 8.380 nan 0.000 0.455 228 L N 0.000 121.351 121.223 0.214 0.000 2.949 228 L HA 0.000 4.340 4.340 0.000 0.000 0.249 228 L CA 0.000 54.955 54.840 0.192 0.000 0.813 228 L CB 0.000 42.159 42.059 0.167 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502