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 1ors_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TCTVTGYSIT NNYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YINYSGTTSY NPSLKSRISI TRDTSKNQFF LQLNSVTTED TATYFCVRGY DATA SEQUENCE DYFAMDYWGQ GTSVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRDC G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.210 176.300 -0.149 0.000 2.045 1 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 V N 2.326 122.011 119.914 -0.382 0.000 2.585 2 V HA 0.233 4.353 4.120 0.000 0.000 0.296 2 V C 0.256 176.130 176.094 -0.366 0.000 1.035 2 V CA 0.375 62.392 62.300 -0.472 0.000 1.084 2 V CB 0.790 32.009 31.823 -1.008 0.000 0.953 2 V HN 0.407 nan 8.190 nan 0.000 0.483 3 Q N 4.343 124.077 119.800 -0.111 0.000 2.289 3 Q HA 0.640 4.980 4.340 0.000 0.000 0.270 3 Q C -1.804 174.238 176.000 0.070 0.000 1.038 3 Q CA -0.819 54.982 55.803 -0.003 0.000 0.812 3 Q CB 2.600 31.344 28.738 0.010 0.000 1.300 3 Q HN 0.505 nan 8.270 nan 0.000 0.427 4 L N 1.958 123.251 121.223 0.117 0.000 2.346 4 L HA 0.563 4.903 4.340 0.000 0.000 0.274 4 L C -0.735 176.190 176.870 0.091 0.000 1.007 4 L CA -0.517 54.399 54.840 0.126 0.000 0.818 4 L CB 1.916 44.088 42.059 0.187 0.000 1.284 4 L HN 0.527 nan 8.230 nan 0.000 0.424 5 Q N 2.176 121.999 119.800 0.040 0.000 2.263 5 Q HA 0.433 4.773 4.340 0.000 0.000 0.266 5 Q C -1.445 174.562 176.000 0.012 0.000 1.002 5 Q CA -0.604 55.223 55.803 0.040 0.000 0.790 5 Q CB 1.655 30.412 28.738 0.031 0.000 1.272 5 Q HN 0.529 nan 8.270 nan 0.000 0.435 6 E N 1.862 122.095 120.200 0.055 0.000 2.277 6 E HA 0.678 5.028 4.350 0.000 0.000 0.274 6 E C -0.838 175.809 176.600 0.078 0.000 1.022 6 E CA -0.585 55.873 56.400 0.097 0.000 0.853 6 E CB 1.539 31.365 29.700 0.210 0.000 1.086 6 E HN 0.593 nan 8.360 nan 0.000 0.397 7 S N -0.176 115.572 115.700 0.080 0.000 2.579 7 S HA 0.877 5.347 4.470 0.000 0.000 0.272 7 S C -0.091 174.525 174.600 0.027 0.000 1.141 7 S CA -0.272 57.953 58.200 0.042 0.000 0.843 7 S CB 1.929 65.148 63.200 0.031 0.000 1.122 7 S HN 1.216 nan 8.310 nan 0.000 0.468 8 G N 0.883 109.684 108.800 0.002 0.000 2.359 8 G HA2 0.362 4.322 3.960 0.000 0.000 0.314 8 G HA3 0.362 4.322 3.960 0.000 0.000 0.314 8 G C -3.344 171.532 174.900 -0.040 0.000 1.364 8 G CA -0.593 44.492 45.100 -0.025 0.000 0.978 8 G HN 0.825 nan 8.290 nan 0.000 0.615 9 P HA 0.287 nan 4.420 nan 0.000 0.264 9 P C 0.955 178.221 177.300 -0.056 0.000 1.193 9 P CA 0.709 63.780 63.100 -0.047 0.000 0.763 9 P CB 1.103 32.775 31.700 -0.046 0.000 0.810 10 G N 2.332 111.109 108.800 -0.039 0.000 2.985 10 G HA2 0.194 4.154 3.960 0.000 0.000 0.209 10 G HA3 0.194 4.154 3.960 0.000 0.000 0.209 10 G C 0.188 175.081 174.900 -0.010 0.000 1.165 10 G CA -0.043 45.039 45.100 -0.030 0.000 0.776 10 G HN 0.527 nan 8.290 nan 0.000 0.541 11 L N 0.844 122.065 121.223 -0.003 0.000 2.408 11 L HA 0.735 5.075 4.340 0.000 0.000 0.268 11 L C -1.165 175.724 176.870 0.032 0.000 0.986 11 L CA -1.129 53.737 54.840 0.043 0.000 0.820 11 L CB 2.483 44.580 42.059 0.063 0.000 1.303 11 L HN -0.035 nan 8.230 nan 0.000 0.411 12 V N 0.863 120.808 119.914 0.052 0.000 2.932 12 V HA 0.602 4.722 4.120 0.000 0.000 0.307 12 V C -1.097 175.024 176.094 0.044 0.000 1.147 12 V CA -0.954 61.359 62.300 0.023 0.000 0.951 12 V CB 1.882 33.693 31.823 -0.019 0.000 1.031 12 V HN 0.655 nan 8.190 nan 0.000 0.426 13 K N 3.066 123.482 120.400 0.026 0.000 2.185 13 K HA 0.523 4.843 4.320 0.000 0.000 0.271 13 K C -2.678 173.927 176.600 0.008 0.000 1.013 13 K CA -2.009 54.291 56.287 0.021 0.000 0.943 13 K CB 1.155 33.661 32.500 0.011 0.000 0.998 13 K HN 0.532 nan 8.250 nan 0.000 0.468 14 P HA 0.024 nan 4.420 nan 0.000 0.267 14 P C -0.084 177.211 177.300 -0.007 0.000 1.200 14 P CA 0.540 63.641 63.100 0.001 0.000 0.772 14 P CB 0.573 32.271 31.700 -0.005 0.000 0.855 15 S N -1.395 114.300 115.700 -0.009 0.000 2.000 15 S HA -0.175 4.295 4.470 0.000 0.000 0.243 15 S C 0.529 175.117 174.600 -0.020 0.000 1.092 15 S CA 0.896 59.087 58.200 -0.015 0.000 1.426 15 S CB -1.356 61.835 63.200 -0.015 0.000 1.779 15 S HN 0.632 nan 8.310 nan 0.000 0.565 16 Q N 0.853 120.640 119.800 -0.021 0.000 2.222 16 Q HA 0.596 4.936 4.340 0.000 0.000 0.211 16 Q C -0.218 175.757 176.000 -0.042 0.000 1.013 16 Q CA -0.191 55.594 55.803 -0.029 0.000 0.993 16 Q CB 0.626 29.349 28.738 -0.025 0.000 1.151 16 Q HN 0.341 nan 8.270 nan 0.000 0.544 17 S N 0.726 116.393 115.700 -0.054 0.000 2.508 17 S HA 0.402 4.872 4.470 0.000 0.000 0.284 17 S C -0.623 173.917 174.600 -0.099 0.000 1.192 17 S CA -0.687 57.467 58.200 -0.077 0.000 1.070 17 S CB 0.600 63.752 63.200 -0.080 0.000 1.004 17 S HN 0.405 nan 8.310 nan 0.000 0.493 18 L N 2.956 124.097 121.223 -0.137 0.000 2.275 18 L HA 0.586 4.926 4.340 0.000 0.000 0.288 18 L C -0.761 175.964 176.870 -0.240 0.000 1.046 18 L CA 0.023 54.744 54.840 -0.199 0.000 0.805 18 L CB 1.009 42.910 42.059 -0.263 0.000 1.193 18 L HN 0.562 nan 8.230 nan 0.000 0.426 19 S N 5.673 121.239 115.700 -0.223 0.000 2.561 19 S HA 0.737 5.207 4.470 0.000 0.000 0.303 19 S C -0.997 173.473 174.600 -0.218 0.000 1.110 19 S CA -0.515 57.560 58.200 -0.208 0.000 1.034 19 S CB 1.737 64.863 63.200 -0.122 0.000 1.010 19 S HN 0.400 nan 8.310 nan 0.000 0.482 20 L N 2.060 123.108 121.223 -0.290 0.000 2.354 20 L HA 0.706 5.046 4.340 0.000 0.000 0.264 20 L C 0.081 176.934 176.870 -0.028 0.000 1.008 20 L CA -0.214 54.483 54.840 -0.238 0.000 0.819 20 L CB 2.198 43.963 42.059 -0.490 0.000 1.339 20 L HN 0.572 nan 8.230 nan 0.000 0.420 21 T N 0.163 114.782 114.554 0.109 0.000 2.863 21 T HA 0.460 4.810 4.350 0.000 0.000 0.285 21 T C -1.239 173.475 174.700 0.023 0.000 1.009 21 T CA -0.373 61.772 62.100 0.076 0.000 0.989 21 T CB 1.526 70.447 68.868 0.087 0.000 1.004 21 T HN 0.644 nan 8.240 nan 0.000 0.455 22 C N 3.215 122.344 119.300 -0.285 0.000 2.340 22 C HA 0.768 5.228 4.460 0.000 0.000 0.323 22 C C 0.367 175.133 174.990 -0.374 0.000 1.260 22 C CA -0.335 58.413 59.018 -0.450 0.000 1.464 22 C CB -0.055 26.971 27.740 -1.190 0.000 2.156 22 C HN 0.937 nan 8.230 nan 0.000 0.476 23 T N 5.599 120.046 114.554 -0.178 0.000 2.758 23 T HA 0.579 4.929 4.350 0.000 0.000 0.285 23 T C -0.326 174.349 174.700 -0.042 0.000 0.981 23 T CA -0.340 61.696 62.100 -0.107 0.000 0.965 23 T CB 0.399 69.232 68.868 -0.058 0.000 0.927 23 T HN 1.208 nan 8.240 nan 0.000 0.448 24 V N 3.463 123.361 119.914 -0.027 0.000 2.483 24 V HA 0.889 5.009 4.120 0.000 0.000 0.295 24 V C -0.075 176.019 176.094 -0.001 0.000 1.035 24 V CA -0.483 61.828 62.300 0.018 0.000 0.896 24 V CB 1.469 33.285 31.823 -0.011 0.000 0.986 24 V HN 0.867 nan 8.190 nan 0.000 0.447 25 T N 3.009 117.579 114.554 0.027 0.000 2.900 25 T HA 0.754 5.104 4.350 0.000 0.000 0.295 25 T C 0.817 175.538 174.700 0.035 0.000 1.044 25 T CA 0.341 62.452 62.100 0.017 0.000 0.995 25 T CB 1.377 70.250 68.868 0.009 0.000 1.072 25 T HN 1.955 nan 8.240 nan 0.000 0.473 26 G N 0.779 109.601 108.800 0.036 0.000 2.176 26 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 26 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 26 G C -0.285 174.711 174.900 0.160 0.000 0.979 26 G CA 0.540 45.673 45.100 0.055 0.000 0.641 26 G HN 0.900 nan 8.290 nan 0.000 0.530 27 Y N -0.174 120.130 120.300 0.007 0.000 2.573 27 Y HA 0.546 5.097 4.550 0.001 0.000 0.328 27 Y C -0.584 175.320 175.900 0.007 0.000 1.170 27 Y CA -0.269 57.868 58.100 0.061 0.000 1.078 27 Y CB 1.251 39.815 38.460 0.174 0.000 1.341 27 Y HN 0.495 nan 8.280 nan 0.000 0.459 28 S N 5.166 120.584 115.700 -0.471 0.000 2.438 28 S HA 0.314 4.784 4.470 0.000 0.000 0.293 28 S C 1.146 175.614 174.600 -0.221 0.000 1.141 28 S CA -0.475 57.541 58.200 -0.307 0.000 1.080 28 S CB 0.038 63.065 63.200 -0.288 0.000 0.978 28 S HN 0.689 nan 8.310 nan 0.000 0.479 29 I N 3.160 123.508 120.570 -0.371 0.000 3.241 29 I HA 0.011 4.181 4.170 0.000 0.000 0.280 29 I C 1.491 177.535 176.117 -0.122 0.000 1.320 29 I CA 1.275 62.197 61.300 -0.629 0.000 1.413 29 I CB -0.894 36.426 38.000 -1.133 0.000 1.060 29 I HN 0.684 nan 8.210 nan 0.000 0.500 30 T N -3.048 111.481 114.554 -0.043 0.000 3.022 30 T HA 0.074 4.424 4.350 0.000 0.000 0.250 30 T C 1.556 176.339 174.700 0.138 0.000 1.060 30 T CA 0.377 62.517 62.100 0.067 0.000 1.013 30 T CB -0.225 68.646 68.868 0.006 0.000 0.982 30 T HN 0.352 nan 8.240 nan 0.000 0.508 31 N N 2.447 121.173 118.700 0.044 0.000 2.092 31 N HA 0.028 4.768 4.740 0.000 0.000 0.189 31 N C 0.476 175.959 175.510 -0.044 0.000 1.040 31 N CA 1.089 54.115 53.050 -0.040 0.000 0.845 31 N CB -0.108 38.203 38.487 -0.292 0.000 1.017 31 N HN 0.456 nan 8.380 nan 0.000 0.426 32 N N -3.079 115.683 118.700 0.104 0.000 3.261 32 N HA 0.190 4.930 4.740 0.000 0.000 0.248 32 N C -1.583 173.901 175.510 -0.043 0.000 1.498 32 N CA -0.221 52.591 53.050 -0.398 0.000 0.884 32 N CB 0.210 38.150 38.487 -0.911 0.000 1.428 32 N HN 0.029 nan 8.380 nan 0.000 0.517 33 Y N -1.984 118.279 120.300 -0.063 0.000 2.500 33 Y HA -0.058 4.492 4.550 -0.001 0.000 0.037 33 Y C 0.029 175.781 175.900 -0.247 0.000 1.695 33 Y CA -0.160 57.809 58.100 -0.218 0.000 1.424 33 Y CB -1.439 36.781 38.460 -0.399 0.000 2.069 33 Y HN 0.629 nan 8.280 nan 0.000 0.253 34 A N -0.390 122.193 122.820 -0.395 0.000 2.324 34 A HA 0.758 5.078 4.320 0.000 0.000 0.330 34 A C -1.626 175.401 177.584 -0.928 0.000 1.165 34 A CA -0.628 51.073 52.037 -0.560 0.000 0.813 34 A CB 0.608 19.198 19.000 -0.684 0.000 1.197 34 A HN 0.557 nan 8.150 nan 0.000 0.484 35 W N 2.561 123.709 121.300 -0.253 0.000 2.336 35 W HA 0.410 5.071 4.660 0.002 0.000 0.315 35 W C -0.135 176.201 176.519 -0.304 0.000 1.016 35 W CA -0.437 56.569 57.345 -0.564 0.000 1.318 35 W CB 1.071 29.740 29.460 -1.319 0.000 1.247 35 W HN 0.623 nan 8.180 nan 0.000 0.414 36 N N 1.302 120.014 118.700 0.019 0.000 2.477 36 N HA 0.414 5.154 4.740 0.000 0.000 0.284 36 N C -1.351 174.221 175.510 0.103 0.000 1.182 36 N CA -0.572 52.614 53.050 0.227 0.000 0.949 36 N CB 1.563 40.205 38.487 0.258 0.000 1.204 36 N HN 0.344 nan 8.380 nan 0.000 0.526 37 W N 0.947 122.424 121.300 0.296 0.000 2.538 37 W HA 0.578 5.237 4.660 -0.001 0.000 0.322 37 W C -0.446 176.142 176.519 0.115 0.000 1.028 37 W CA -0.458 57.023 57.345 0.227 0.000 1.228 37 W CB 1.120 30.701 29.460 0.203 0.000 1.356 37 W HN 0.132 nan 8.180 nan 0.000 0.452 38 I N 4.597 125.394 120.570 0.380 0.000 2.533 38 I HA 0.490 4.660 4.170 0.000 0.000 0.290 38 I C -0.190 176.105 176.117 0.297 0.000 1.056 38 I CA -1.312 60.157 61.300 0.281 0.000 1.057 38 I CB 1.882 40.002 38.000 0.201 0.000 1.240 38 I HN 0.418 nan 8.210 nan 0.000 0.423 39 R N 4.637 125.154 120.500 0.028 0.000 2.832 39 R HA 0.708 5.048 4.340 0.000 0.000 0.271 39 R C -1.119 175.019 176.300 -0.271 0.000 0.996 39 R CA -0.935 54.990 56.100 -0.291 0.000 0.977 39 R CB 2.116 31.860 30.300 -0.927 0.000 1.168 39 R HN 0.582 nan 8.270 nan 0.000 0.482 40 Q N 2.060 121.690 119.800 -0.284 0.000 2.290 40 Q HA 0.311 4.651 4.340 0.000 0.000 0.269 40 Q C -1.505 174.348 176.000 -0.244 0.000 1.016 40 Q CA -0.742 54.968 55.803 -0.156 0.000 0.754 40 Q CB 1.188 30.046 28.738 0.200 0.000 1.247 40 Q HN 0.520 nan 8.270 nan 0.000 0.451 41 F N 3.735 123.715 119.950 0.049 0.000 2.440 41 F HA 0.241 4.769 4.527 0.001 0.000 0.323 41 F C -1.209 174.629 175.800 0.062 0.000 1.192 41 F CA -1.778 56.247 58.000 0.042 0.000 1.252 41 F CB -0.064 38.962 39.000 0.043 0.000 1.214 41 F HN 0.600 nan 8.300 nan 0.000 0.578 42 P HA -0.136 nan 4.420 nan 0.000 0.217 42 P C 1.345 178.741 177.300 0.159 0.000 1.148 42 P CA 1.843 65.055 63.100 0.187 0.000 0.828 42 P CB 0.032 31.837 31.700 0.176 0.000 0.783 43 G N -1.744 107.158 108.800 0.171 0.000 2.920 43 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 43 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 43 G C 0.428 175.408 174.900 0.134 0.000 1.159 43 G CA -0.007 45.170 45.100 0.129 0.000 0.784 43 G HN 0.129 nan 8.290 nan 0.000 0.535 44 N N -0.971 117.826 118.700 0.162 0.000 2.925 44 N HA -0.141 4.599 4.740 0.000 0.000 0.244 44 N C 0.406 176.009 175.510 0.154 0.000 1.000 44 N CA 1.097 54.231 53.050 0.140 0.000 0.895 44 N CB -0.942 37.603 38.487 0.097 0.000 1.119 44 N HN 0.582 nan 8.380 nan 0.000 0.569 45 K N 1.350 121.886 120.400 0.226 0.000 2.350 45 K HA 0.314 4.634 4.320 0.000 0.000 0.279 45 K C 0.106 176.845 176.600 0.232 0.000 1.027 45 K CA -0.078 56.357 56.287 0.247 0.000 0.969 45 K CB 0.522 33.213 32.500 0.317 0.000 0.954 45 K HN 0.104 nan 8.250 nan 0.000 0.474 46 L N 3.494 124.823 121.223 0.175 0.000 2.325 46 L HA 0.368 4.708 4.340 0.000 0.000 0.279 46 L C -0.132 176.844 176.870 0.175 0.000 1.054 46 L CA -0.276 54.653 54.840 0.148 0.000 0.804 46 L CB 1.407 43.567 42.059 0.167 0.000 1.200 46 L HN 0.749 nan 8.230 nan 0.000 0.436 47 E N 2.236 122.514 120.200 0.131 0.000 2.274 47 E HA 0.124 4.474 4.350 0.000 0.000 0.269 47 E C -1.802 174.929 176.600 0.218 0.000 0.891 47 E CA -0.752 55.762 56.400 0.189 0.000 0.784 47 E CB 1.463 31.278 29.700 0.192 0.000 1.225 47 E HN 0.483 nan 8.360 nan 0.000 0.412 48 W N 7.019 128.377 121.300 0.097 0.000 2.266 48 W HA 0.203 4.863 4.660 -0.000 0.000 0.317 48 W C 0.141 176.738 176.519 0.130 0.000 1.310 48 W CA -0.023 57.382 57.345 0.101 0.000 1.207 48 W CB 0.722 30.221 29.460 0.066 0.000 1.199 48 W HN 0.706 nan 8.180 nan 0.000 0.544 49 M N 4.722 124.034 119.600 -0.480 0.000 2.552 49 M HA 0.355 4.835 4.480 0.000 0.000 0.264 49 M C 1.020 176.788 176.300 -0.887 0.000 1.159 49 M CA 1.097 56.125 55.300 -0.454 0.000 1.176 49 M CB 0.043 32.586 32.600 -0.095 0.000 1.327 49 M HN 0.586 nan 8.290 nan 0.000 0.481 50 G N -0.308 107.732 108.800 -1.266 0.000 2.320 50 G HA2 0.355 4.315 3.960 0.000 0.000 0.297 50 G HA3 0.355 4.315 3.960 0.000 0.000 0.297 50 G C -2.274 172.616 174.900 -0.017 0.000 1.344 50 G CA -0.765 43.797 45.100 -0.896 0.000 0.851 50 G HN 0.263 nan 8.290 nan 0.000 0.567 51 Y N -1.586 118.835 120.300 0.201 0.000 2.705 51 Y HA 0.840 5.390 4.550 -0.000 0.000 0.332 51 Y C -0.812 175.200 175.900 0.186 0.000 1.221 51 Y CA -2.023 56.241 58.100 0.273 0.000 1.059 51 Y CB 1.112 39.762 38.460 0.317 0.000 1.298 51 Y HN 1.185 nan 8.280 nan 0.000 0.459 52 I N 1.339 122.279 120.570 0.615 0.000 2.534 52 I HA 0.626 4.796 4.170 0.000 0.000 0.288 52 I C -1.353 175.019 176.117 0.424 0.000 1.077 52 I CA -0.944 60.622 61.300 0.444 0.000 1.051 52 I CB 2.012 40.197 38.000 0.308 0.000 1.234 52 I HN 0.788 nan 8.210 nan 0.000 0.425 53 N N 4.221 123.140 118.700 0.364 0.000 2.476 53 N HA 0.221 4.961 4.740 0.000 0.000 0.287 53 N C 0.922 176.566 175.510 0.224 0.000 1.262 53 N CA -0.243 52.965 53.050 0.262 0.000 0.980 53 N CB 0.058 38.639 38.487 0.157 0.000 1.163 53 N HN 0.783 nan 8.380 nan 0.000 0.592 54 Y N -1.839 118.606 120.300 0.241 0.000 2.228 54 Y HA -0.148 4.401 4.550 -0.001 0.000 0.285 54 Y C 1.799 177.753 175.900 0.089 0.000 1.178 54 Y CA 1.540 59.745 58.100 0.176 0.000 1.202 54 Y CB -1.329 37.209 38.460 0.130 0.000 0.974 54 Y HN 0.506 nan 8.280 nan 0.000 0.527 55 S N -0.954 114.194 115.700 -0.920 0.000 2.593 55 S HA 0.415 4.885 4.470 0.000 0.000 0.217 55 S C 1.740 176.205 174.600 -0.225 0.000 0.966 55 S CA 0.225 58.072 58.200 -0.588 0.000 0.914 55 S CB -0.299 62.456 63.200 -0.741 0.000 0.776 55 S HN 1.174 nan 8.310 nan 0.000 0.523 56 G N 0.411 109.139 108.800 -0.121 0.000 2.176 56 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 56 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 56 G C 0.183 175.097 174.900 0.023 0.000 0.986 56 G CA 0.152 45.248 45.100 -0.006 0.000 0.643 56 G HN 0.778 nan 8.290 nan 0.000 0.522 57 T N 1.599 116.155 114.554 0.003 0.000 2.907 57 T HA 0.559 4.909 4.350 0.000 0.000 0.298 57 T C 0.915 175.658 174.700 0.071 0.000 1.017 57 T CA 1.140 63.256 62.100 0.028 0.000 1.118 57 T CB 0.648 69.532 68.868 0.027 0.000 0.948 57 T HN 1.026 nan 8.240 nan 0.000 0.531 58 T N 1.225 115.735 114.554 -0.074 0.000 2.918 58 T HA 0.693 5.043 4.350 0.000 0.000 0.286 58 T C -0.397 173.944 174.700 -0.599 0.000 1.026 58 T CA -0.881 61.036 62.100 -0.305 0.000 1.031 58 T CB 1.661 70.284 68.868 -0.408 0.000 1.046 58 T HN 0.500 nan 8.240 nan 0.000 0.479 59 S N 0.983 116.118 115.700 -0.942 0.000 2.575 59 S HA 0.652 5.122 4.470 0.000 0.000 0.278 59 S C -1.976 172.227 174.600 -0.661 0.000 1.139 59 S CA -0.723 57.014 58.200 -0.772 0.000 0.954 59 S CB 0.506 63.166 63.200 -0.900 0.000 1.054 59 S HN 0.624 nan 8.310 nan 0.000 0.483 60 Y N 2.058 122.275 120.300 -0.138 0.000 2.562 60 Y HA 0.494 5.044 4.550 -0.000 0.000 0.343 60 Y C 0.492 176.295 175.900 -0.161 0.000 1.025 60 Y CA -1.506 56.434 58.100 -0.267 0.000 1.082 60 Y CB 0.831 39.197 38.460 -0.158 0.000 1.264 60 Y HN 0.640 nan 8.280 nan 0.000 0.478 61 N N 4.407 123.022 118.700 -0.143 0.000 2.468 61 N HA 0.049 4.789 4.740 0.000 0.000 0.265 61 N C -1.710 173.864 175.510 0.106 0.000 1.199 61 N CA -1.392 51.703 53.050 0.076 0.000 0.928 61 N CB 1.158 39.647 38.487 0.003 0.000 1.059 61 N HN 0.356 nan 8.380 nan 0.000 0.467 62 P HA -0.175 nan 4.420 nan 0.000 0.218 62 P C 0.909 178.250 177.300 0.069 0.000 1.146 62 P CA 1.280 64.441 63.100 0.102 0.000 0.813 62 P CB 0.106 31.867 31.700 0.102 0.000 0.778 63 S N -1.821 113.922 115.700 0.072 0.000 2.561 63 S HA 0.023 4.493 4.470 0.000 0.000 0.225 63 S C 1.507 176.125 174.600 0.030 0.000 0.977 63 S CA 0.403 58.635 58.200 0.053 0.000 0.926 63 S CB -0.662 62.580 63.200 0.069 0.000 0.769 63 S HN 0.007 nan 8.310 nan 0.000 0.533 64 L N 0.344 121.573 121.223 0.010 0.000 2.817 64 L HA 0.443 4.783 4.340 0.000 0.000 0.248 64 L C 1.882 178.697 176.870 -0.092 0.000 1.133 64 L CA 0.163 54.980 54.840 -0.039 0.000 0.935 64 L CB -0.306 41.716 42.059 -0.061 0.000 1.266 64 L HN 0.068 nan 8.230 nan 0.000 0.535 65 K N 0.447 120.820 120.400 -0.046 0.000 2.097 65 K HA -0.257 4.063 4.320 0.000 0.000 0.214 65 K C 1.960 178.507 176.600 -0.089 0.000 1.052 65 K CA 2.118 58.378 56.287 -0.046 0.000 0.932 65 K CB -0.396 32.134 32.500 0.049 0.000 0.716 65 K HN 0.463 nan 8.250 nan 0.000 0.455 66 S N 0.224 115.891 115.700 -0.056 0.000 2.561 66 S HA 0.019 4.489 4.470 0.000 0.000 0.225 66 S C 1.485 176.038 174.600 -0.078 0.000 0.977 66 S CA 0.295 58.463 58.200 -0.052 0.000 0.926 66 S CB 0.081 63.265 63.200 -0.026 0.000 0.769 66 S HN 0.276 nan 8.310 nan 0.000 0.533 67 R N 0.473 120.907 120.500 -0.109 0.000 2.419 67 R HA 0.467 4.807 4.340 0.000 0.000 0.235 67 R C 0.612 176.810 176.300 -0.170 0.000 0.899 67 R CA 0.118 56.152 56.100 -0.111 0.000 1.048 67 R CB 0.282 30.536 30.300 -0.076 0.000 1.182 67 R HN 0.569 nan 8.270 nan 0.000 0.544 68 I N -2.481 117.922 120.570 -0.278 0.000 2.822 68 I HA 0.632 4.802 4.170 0.000 0.000 0.312 68 I C -0.502 175.309 176.117 -0.510 0.000 1.011 68 I CA -0.929 60.140 61.300 -0.384 0.000 1.105 68 I CB 2.203 39.926 38.000 -0.461 0.000 1.291 68 I HN -0.205 nan 8.210 nan 0.000 0.474 69 S N 4.212 119.700 115.700 -0.354 0.000 2.592 69 S HA 0.612 5.082 4.470 0.000 0.000 0.275 69 S C -1.171 173.462 174.600 0.055 0.000 1.169 69 S CA -0.604 57.503 58.200 -0.156 0.000 0.958 69 S CB 0.990 64.153 63.200 -0.063 0.000 1.095 69 S HN 0.600 nan 8.310 nan 0.000 0.471 70 I N 4.641 125.406 120.570 0.324 0.000 2.406 70 I HA 0.479 4.649 4.170 0.000 0.000 0.290 70 I C 0.386 176.747 176.117 0.406 0.000 0.999 70 I CA -0.455 61.105 61.300 0.433 0.000 1.124 70 I CB 2.160 40.526 38.000 0.609 0.000 1.289 70 I HN 0.762 nan 8.210 nan 0.000 0.441 71 T N 3.255 118.068 114.554 0.433 0.000 2.858 71 T HA 0.836 5.186 4.350 0.000 0.000 0.285 71 T C -0.534 174.504 174.700 0.565 0.000 1.052 71 T CA -1.003 61.331 62.100 0.389 0.000 1.009 71 T CB 2.402 71.418 68.868 0.246 0.000 1.241 71 T HN 0.783 nan 8.240 nan 0.000 0.542 72 R N -0.515 120.263 120.500 0.463 0.000 2.764 72 R HA 0.675 5.015 4.340 0.000 0.000 0.270 72 R C -2.049 174.499 176.300 0.414 0.000 1.014 72 R CA -0.906 55.477 56.100 0.472 0.000 0.904 72 R CB 1.524 31.985 30.300 0.267 0.000 1.236 72 R HN 0.613 nan 8.270 nan 0.000 0.466 73 D N 1.583 122.220 120.400 0.394 0.000 2.375 73 D HA 0.075 4.715 4.640 0.000 0.000 0.259 73 D C 0.592 176.971 176.300 0.131 0.000 1.235 73 D CA -0.274 53.891 54.000 0.275 0.000 0.924 73 D CB 1.759 42.792 40.800 0.389 0.000 1.143 73 D HN 0.722 nan 8.370 nan 0.000 0.529 74 T N -0.395 114.205 114.554 0.077 0.000 2.803 74 T HA -0.219 4.131 4.350 0.000 0.000 0.269 74 T C 1.837 176.541 174.700 0.008 0.000 1.052 74 T CA 1.689 63.799 62.100 0.017 0.000 1.136 74 T CB -0.198 68.675 68.868 0.007 0.000 0.864 74 T HN 0.255 nan 8.240 nan 0.000 0.467 75 S N 1.588 117.305 115.700 0.029 0.000 2.447 75 S HA 0.019 4.489 4.470 0.000 0.000 0.233 75 S C 1.789 176.399 174.600 0.018 0.000 1.006 75 S CA 0.453 58.664 58.200 0.019 0.000 0.957 75 S CB -0.356 62.860 63.200 0.027 0.000 0.773 75 S HN 0.686 nan 8.310 nan 0.000 0.507 76 K N 0.538 120.958 120.400 0.033 0.000 2.355 76 K HA 0.259 4.579 4.320 0.000 0.000 0.198 76 K C 0.062 176.655 176.600 -0.012 0.000 1.039 76 K CA 0.133 56.435 56.287 0.025 0.000 1.075 76 K CB 0.022 32.563 32.500 0.068 0.000 0.870 76 K HN 0.322 nan 8.250 nan 0.000 0.540 77 N N 2.611 121.293 118.700 -0.030 0.000 2.727 77 N HA -0.189 4.551 4.740 0.000 0.000 0.251 77 N C -1.509 173.944 175.510 -0.095 0.000 1.040 77 N CA 0.778 53.778 53.050 -0.084 0.000 0.712 77 N CB -0.764 37.669 38.487 -0.090 0.000 0.912 77 N HN 0.322 nan 8.380 nan 0.000 0.545 78 Q N -0.072 119.674 119.800 -0.089 0.000 2.423 78 Q HA 0.672 5.012 4.340 0.000 0.000 0.278 78 Q C -0.746 175.137 176.000 -0.195 0.000 1.097 78 Q CA -0.959 54.717 55.803 -0.211 0.000 0.809 78 Q CB 1.501 30.001 28.738 -0.397 0.000 1.391 78 Q HN 0.289 nan 8.270 nan 0.000 0.428 79 F N -1.110 118.556 119.950 -0.473 0.000 2.603 79 F HA 0.838 5.365 4.527 -0.001 0.000 0.317 79 F C -1.402 174.236 175.800 -0.270 0.000 1.066 79 F CA -1.322 56.538 58.000 -0.234 0.000 0.941 79 F CB 0.938 39.975 39.000 0.063 0.000 1.291 79 F HN 0.342 nan 8.300 nan 0.000 0.472 80 F N 1.517 121.736 119.950 0.449 0.000 2.611 80 F HA 0.764 5.290 4.527 -0.001 0.000 0.324 80 F C -0.959 174.981 175.800 0.233 0.000 1.061 80 F CA -1.226 56.952 58.000 0.296 0.000 0.954 80 F CB 1.911 40.981 39.000 0.116 0.000 1.301 80 F HN 0.598 nan 8.300 nan 0.000 0.482 81 L N 1.831 123.009 121.223 -0.075 0.000 2.362 81 L HA 0.579 4.919 4.340 0.000 0.000 0.275 81 L C -1.135 175.539 176.870 -0.328 0.000 0.998 81 L CA -0.308 54.221 54.840 -0.519 0.000 0.820 81 L CB 1.894 42.979 42.059 -1.623 0.000 1.270 81 L HN 0.739 nan 8.230 nan 0.000 0.415 82 Q N 5.023 124.686 119.800 -0.228 0.000 2.292 82 Q HA 0.515 4.855 4.340 0.000 0.000 0.270 82 Q C -2.169 173.712 176.000 -0.198 0.000 1.024 82 Q CA -0.556 55.132 55.803 -0.191 0.000 0.768 82 Q CB 1.915 30.581 28.738 -0.121 0.000 1.250 82 Q HN 0.848 nan 8.270 nan 0.000 0.447 83 L N 4.769 125.875 121.223 -0.195 0.000 2.342 83 L HA 0.555 4.895 4.340 0.000 0.000 0.276 83 L C -1.097 175.704 176.870 -0.114 0.000 0.997 83 L CA -0.695 54.054 54.840 -0.152 0.000 0.838 83 L CB 1.211 43.190 42.059 -0.133 0.000 1.224 83 L HN 0.718 nan 8.230 nan 0.000 0.416 84 N N 1.770 120.412 118.700 -0.097 0.000 2.445 84 N HA 0.135 4.875 4.740 0.000 0.000 0.264 84 N C 0.374 175.854 175.510 -0.050 0.000 1.227 84 N CA 0.469 53.475 53.050 -0.073 0.000 0.963 84 N CB 1.250 39.696 38.487 -0.069 0.000 1.188 84 N HN 0.675 nan 8.380 nan 0.000 0.491 85 S N -2.173 113.503 115.700 -0.040 0.000 3.378 85 S HA -0.156 4.314 4.470 0.000 0.000 0.365 85 S C 0.157 174.748 174.600 -0.016 0.000 0.951 85 S CA -0.036 58.148 58.200 -0.027 0.000 1.274 85 S CB -2.259 60.926 63.200 -0.024 0.000 0.915 85 S HN 0.346 nan 8.310 nan 0.000 0.513 86 V N 1.993 121.899 119.914 -0.014 0.000 2.963 86 V HA 0.607 4.727 4.120 0.000 0.000 0.306 86 V C 1.271 177.375 176.094 0.017 0.000 1.077 86 V CA 0.399 62.704 62.300 0.007 0.000 1.124 86 V CB 1.177 33.002 31.823 0.004 0.000 0.987 86 V HN 1.030 nan 8.190 nan 0.000 0.487 87 T N -0.714 113.861 114.554 0.035 0.000 2.858 87 T HA 0.261 4.611 4.350 0.000 0.000 0.285 87 T C 0.983 175.713 174.700 0.050 0.000 1.052 87 T CA 0.074 62.192 62.100 0.029 0.000 1.009 87 T CB 1.404 70.282 68.868 0.018 0.000 1.241 87 T HN 0.501 nan 8.240 nan 0.000 0.542 88 T N 1.095 115.671 114.554 0.036 0.000 2.721 88 T HA -0.108 4.242 4.350 0.000 0.000 0.268 88 T C 1.545 176.289 174.700 0.073 0.000 1.038 88 T CA 1.584 63.713 62.100 0.049 0.000 1.145 88 T CB -0.406 68.472 68.868 0.018 0.000 0.858 88 T HN 0.619 nan 8.240 nan 0.000 0.459 89 E N 1.184 121.415 120.200 0.051 0.000 2.472 89 E HA -0.054 4.296 4.350 0.000 0.000 0.200 89 E C 1.209 177.905 176.600 0.160 0.000 1.046 89 E CA 0.521 56.947 56.400 0.043 0.000 0.871 89 E CB -0.178 29.502 29.700 -0.032 0.000 0.806 89 E HN 0.553 nan 8.360 nan 0.000 0.533 90 D N 0.496 121.015 120.400 0.197 0.000 2.339 90 D HA -0.005 4.635 4.640 0.000 0.000 0.217 90 D C -0.029 176.477 176.300 0.345 0.000 1.050 90 D CA 0.228 54.410 54.000 0.303 0.000 0.856 90 D CB 0.261 41.194 40.800 0.221 0.000 0.922 90 D HN -0.048 nan 8.370 nan 0.000 0.518 91 T N 1.430 116.154 114.554 0.284 0.000 2.853 91 T HA 0.439 4.789 4.350 0.000 0.000 0.298 91 T C 0.246 175.121 174.700 0.292 0.000 0.978 91 T CA 0.042 62.304 62.100 0.271 0.000 1.152 91 T CB 1.071 70.073 68.868 0.223 0.000 0.914 91 T HN 0.175 nan 8.240 nan 0.000 0.539 92 A N 3.139 126.097 122.820 0.230 0.000 2.415 92 A HA 0.599 4.919 4.320 0.000 0.000 0.294 92 A C -0.529 177.045 177.584 -0.016 0.000 1.019 92 A CA -1.009 51.041 52.037 0.021 0.000 0.603 92 A CB 0.637 19.434 19.000 -0.338 0.000 1.382 92 A HN 0.555 nan 8.150 nan 0.000 0.483 93 T N 1.353 115.804 114.554 -0.172 0.000 2.767 93 T HA 0.588 4.938 4.350 0.000 0.000 0.288 93 T C -1.286 173.161 174.700 -0.422 0.000 0.963 93 T CA 0.467 62.441 62.100 -0.210 0.000 1.019 93 T CB -0.006 68.705 68.868 -0.261 0.000 0.923 93 T HN 0.333 nan 8.240 nan 0.000 0.468 94 Y N 2.450 122.583 120.300 -0.279 0.000 2.328 94 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 94 Y C -0.296 175.533 175.900 -0.117 0.000 1.008 94 Y CA -1.272 56.773 58.100 -0.091 0.000 1.129 94 Y CB 0.746 39.228 38.460 0.038 0.000 1.185 94 Y HN 0.530 nan 8.280 nan 0.000 0.476 95 F N 2.077 122.264 119.950 0.395 0.000 2.495 95 F HA 0.549 5.076 4.527 -0.001 0.000 0.327 95 F C -0.219 175.662 175.800 0.135 0.000 1.103 95 F CA -1.323 56.862 58.000 0.308 0.000 0.949 95 F CB 1.170 40.397 39.000 0.379 0.000 1.142 95 F HN 0.464 nan 8.300 nan 0.000 0.457 96 C N 1.839 121.170 119.300 0.052 0.000 2.319 96 C HA 0.962 5.422 4.460 0.000 0.000 0.335 96 C C -0.412 174.532 174.990 -0.078 0.000 1.274 96 C CA -1.102 57.649 59.018 -0.445 0.000 1.806 96 C CB 0.048 27.253 27.740 -0.891 0.000 2.329 96 C HN 0.594 nan 8.230 nan 0.000 0.524 97 V N 3.240 123.085 119.914 -0.115 0.000 2.888 97 V HA 0.579 4.699 4.120 0.000 0.000 0.309 97 V C -0.198 175.741 176.094 -0.259 0.000 1.114 97 V CA -0.641 61.483 62.300 -0.294 0.000 0.940 97 V CB 1.759 33.072 31.823 -0.851 0.000 1.021 97 V HN 0.989 nan 8.190 nan 0.000 0.426 98 R N 1.902 122.215 120.500 -0.313 0.000 2.308 98 R HA 0.566 4.906 4.340 0.000 0.000 0.305 98 R C 0.116 176.112 176.300 -0.506 0.000 1.053 98 R CA -0.105 55.647 56.100 -0.579 0.000 0.957 98 R CB 1.356 31.300 30.300 -0.593 0.000 1.022 98 R HN 0.993 nan 8.270 nan 0.000 0.461 99 G N 4.201 112.680 108.800 -0.534 0.000 2.404 99 G HA2 0.133 4.093 3.960 0.000 0.000 0.316 99 G HA3 0.133 4.093 3.960 0.000 0.000 0.316 99 G C -0.918 173.784 174.900 -0.331 0.000 1.074 99 G CA -0.394 44.531 45.100 -0.292 0.000 0.989 99 G HN 0.627 nan 8.290 nan 0.000 0.430 100 Y N 2.122 122.134 120.300 -0.480 0.000 2.455 100 Y HA 0.261 4.810 4.550 -0.000 0.000 0.398 100 Y C 0.731 176.405 175.900 -0.376 0.000 1.386 100 Y CA -0.649 57.093 58.100 -0.596 0.000 1.816 100 Y CB 0.517 38.661 38.460 -0.527 0.000 1.740 100 Y HN 0.522 nan 8.280 nan 0.000 0.612 101 D N 0.439 120.316 120.400 -0.871 0.000 2.472 101 D HA 0.003 4.643 4.640 0.000 0.000 0.237 101 D C -0.789 175.244 176.300 -0.445 0.000 1.141 101 D CA 1.519 55.063 54.000 -0.761 0.000 0.875 101 D CB -0.228 40.072 40.800 -0.834 0.000 1.192 101 D HN 0.562 nan 8.370 nan 0.000 0.450 102 Y N 0.801 120.839 120.300 -0.436 0.000 4.604 102 Y HA -0.352 4.198 4.550 0.000 0.000 0.230 102 Y C 0.617 176.412 175.900 -0.173 0.000 1.066 102 Y CA 0.059 57.981 58.100 -0.296 0.000 1.990 102 Y CB -2.459 35.922 38.460 -0.132 0.000 1.619 102 Y HN 0.536 nan 8.280 nan 0.000 0.649 103 F N -2.982 116.922 119.950 -0.076 0.000 3.057 103 F HA -0.295 4.232 4.527 -0.000 0.000 0.287 103 F C 1.143 176.892 175.800 -0.085 0.000 0.834 103 F CA 0.103 58.027 58.000 -0.126 0.000 1.147 103 F CB -1.543 37.363 39.000 -0.157 0.000 1.245 103 F HN 0.348 nan 8.300 nan 0.000 0.509 104 A N 1.052 123.921 122.820 0.081 0.000 2.492 104 A HA 0.487 4.807 4.320 0.000 0.000 0.254 104 A C 0.698 178.277 177.584 -0.007 0.000 1.091 104 A CA -0.110 51.967 52.037 0.067 0.000 0.768 104 A CB 0.214 19.271 19.000 0.095 0.000 1.028 104 A HN 0.234 nan 8.150 nan 0.000 0.498 105 M N 3.927 123.522 119.600 -0.007 0.000 2.725 105 M HA 0.081 4.561 4.480 0.000 0.000 0.322 105 M C 0.281 176.553 176.300 -0.047 0.000 1.393 105 M CA -0.287 54.943 55.300 -0.118 0.000 1.452 105 M CB -0.081 32.402 32.600 -0.196 0.000 1.242 105 M HN 0.862 nan 8.290 nan 0.000 0.487 106 D N 1.236 121.492 120.400 -0.239 0.000 2.234 106 D HA -0.125 4.515 4.640 0.000 0.000 0.205 106 D C -0.323 175.635 176.300 -0.569 0.000 0.962 106 D CA 1.128 54.858 54.000 -0.450 0.000 0.855 106 D CB -0.049 40.287 40.800 -0.773 0.000 0.951 106 D HN 0.358 nan 8.370 nan 0.000 0.500 107 Y N -0.866 119.391 120.300 -0.071 0.000 2.338 107 Y HA 0.425 4.976 4.550 0.002 0.000 0.333 107 Y C -0.882 175.060 175.900 0.071 0.000 0.968 107 Y CA -1.249 56.873 58.100 0.037 0.000 1.123 107 Y CB 1.204 39.640 38.460 -0.040 0.000 1.165 107 Y HN -0.204 nan 8.280 nan 0.000 0.452 108 W N 1.435 122.792 121.300 0.095 0.000 2.689 108 W HA 0.713 5.372 4.660 -0.000 0.000 0.340 108 W C 0.488 177.093 176.519 0.144 0.000 1.060 108 W CA -1.234 56.157 57.345 0.075 0.000 1.218 108 W CB 1.456 30.884 29.460 -0.054 0.000 1.410 108 W HN 0.688 nan 8.180 nan 0.000 0.528 109 G N 0.720 109.768 108.800 0.412 0.000 2.616 109 G HA2 0.169 4.129 3.960 0.000 0.000 0.268 109 G HA3 0.169 4.129 3.960 0.000 0.000 0.268 109 G C 0.293 175.448 174.900 0.425 0.000 1.213 109 G CA -0.275 45.020 45.100 0.326 0.000 0.926 109 G HN 0.447 nan 8.290 nan 0.000 0.523 110 Q N -0.520 119.459 119.800 0.298 0.000 2.435 110 Q HA 0.273 4.613 4.340 0.000 0.000 0.207 110 Q C 1.106 177.310 176.000 0.341 0.000 0.956 110 Q CA 1.010 56.992 55.803 0.298 0.000 0.917 110 Q CB -0.529 28.312 28.738 0.171 0.000 0.997 110 Q HN 1.520 nan 8.270 nan 0.000 0.497 111 G N -0.764 108.182 108.800 0.244 0.000 2.719 111 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 111 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 111 G C -0.767 174.060 174.900 -0.122 0.000 1.201 111 G CA -0.209 44.765 45.100 -0.210 0.000 0.768 111 G HN 0.271 nan 8.290 nan 0.000 0.629 112 T N -0.041 114.433 114.554 -0.132 0.000 2.881 112 T HA 0.662 5.012 4.350 0.000 0.000 0.290 112 T C 0.320 175.016 174.700 -0.006 0.000 1.000 112 T CA 0.615 62.698 62.100 -0.028 0.000 0.978 112 T CB 1.418 70.303 68.868 0.029 0.000 0.997 112 T HN 1.747 nan 8.240 nan 0.000 0.443 113 S N 3.595 119.293 115.700 -0.004 0.000 2.505 113 S HA 0.570 5.040 4.470 0.000 0.000 0.276 113 S C -0.439 174.196 174.600 0.059 0.000 1.274 113 S CA -0.432 57.787 58.200 0.032 0.000 1.053 113 S CB -0.011 63.195 63.200 0.011 0.000 0.919 113 S HN 0.594 nan 8.310 nan 0.000 0.490 114 V N 5.353 125.345 119.914 0.131 0.000 2.487 114 V HA 0.475 4.595 4.120 0.000 0.000 0.298 114 V C -0.060 176.120 176.094 0.143 0.000 1.028 114 V CA -0.701 61.655 62.300 0.093 0.000 0.860 114 V CB 2.095 33.922 31.823 0.006 0.000 0.991 114 V HN 0.932 nan 8.190 nan 0.000 0.427 115 T N 4.044 118.670 114.554 0.120 0.000 2.807 115 T HA 0.550 4.900 4.350 0.000 0.000 0.279 115 T C -0.417 174.391 174.700 0.179 0.000 0.993 115 T CA -0.415 61.795 62.100 0.182 0.000 0.970 115 T CB 1.699 70.698 68.868 0.218 0.000 0.950 115 T HN 0.331 nan 8.240 nan 0.000 0.441 116 V N 3.268 123.288 119.914 0.176 0.000 2.328 116 V HA 0.729 4.849 4.120 0.000 0.000 0.278 116 V C 0.057 176.228 176.094 0.128 0.000 1.021 116 V CA -0.329 62.049 62.300 0.130 0.000 0.838 116 V CB 0.959 32.843 31.823 0.102 0.000 0.999 116 V HN 0.943 nan 8.190 nan 0.000 0.447 117 S N 2.996 118.770 115.700 0.122 0.000 2.565 117 S HA 0.439 4.909 4.470 0.000 0.000 0.269 117 S C 0.532 175.112 174.600 -0.035 0.000 1.153 117 S CA -0.208 58.009 58.200 0.030 0.000 0.835 117 S CB 2.361 65.575 63.200 0.024 0.000 1.122 117 S HN 0.515 nan 8.310 nan 0.000 0.462 118 S N 1.399 117.027 115.700 -0.120 0.000 2.535 118 S HA 0.381 4.851 4.470 0.000 0.000 0.214 118 S C 0.852 175.336 174.600 -0.193 0.000 0.980 118 S CA 0.258 58.392 58.200 -0.110 0.000 0.907 118 S CB -0.012 63.135 63.200 -0.090 0.000 0.790 118 S HN 0.978 nan 8.310 nan 0.000 0.510 119 A N 2.053 124.619 122.820 -0.422 0.000 2.466 119 A HA 0.439 4.759 4.320 0.000 0.000 0.238 119 A C 0.302 177.657 177.584 -0.380 0.000 1.074 119 A CA 0.060 51.737 52.037 -0.599 0.000 0.774 119 A CB 0.170 18.444 19.000 -1.211 0.000 1.015 119 A HN 0.179 nan 8.150 nan 0.000 0.498 120 K N 0.423 120.748 120.400 -0.124 0.000 2.123 120 K HA 0.474 4.794 4.320 0.000 0.000 0.248 120 K C -0.182 176.619 176.600 0.335 0.000 0.969 120 K CA -0.239 56.118 56.287 0.116 0.000 0.882 120 K CB 0.814 33.356 32.500 0.071 0.000 1.080 120 K HN 0.595 nan 8.250 nan 0.000 0.441 121 T N 2.396 117.166 114.554 0.361 0.000 2.831 121 T HA 0.160 4.510 4.350 0.000 0.000 0.291 121 T C -0.268 174.608 174.700 0.293 0.000 0.981 121 T CA 0.443 62.756 62.100 0.354 0.000 1.174 121 T CB -0.493 68.480 68.868 0.175 0.000 0.929 121 T HN 0.636 nan 8.240 nan 0.000 0.532 122 T N 2.163 116.940 114.554 0.372 0.000 2.991 122 T HA 0.540 4.890 4.350 0.000 0.000 0.303 122 T C -3.132 171.750 174.700 0.303 0.000 1.015 122 T CA -2.129 60.134 62.100 0.271 0.000 1.007 122 T CB 2.306 71.302 68.868 0.213 0.000 1.034 122 T HN 0.219 nan 8.240 nan 0.000 0.446 123 P HA 0.316 nan 4.420 nan 0.000 0.272 123 P C -2.581 174.754 177.300 0.057 0.000 1.223 123 P CA -1.361 61.853 63.100 0.191 0.000 0.784 123 P CB 0.096 31.875 31.700 0.133 0.000 0.923 124 P HA 0.144 nan 4.420 nan 0.000 0.279 124 P C -0.513 176.733 177.300 -0.090 0.000 1.252 124 P CA -0.245 62.832 63.100 -0.038 0.000 0.811 124 P CB 0.735 32.331 31.700 -0.174 0.000 1.035 125 S N 0.355 115.979 115.700 -0.127 0.000 2.480 125 S HA 0.399 4.869 4.470 0.000 0.000 0.286 125 S C 0.124 174.406 174.600 -0.530 0.000 1.180 125 S CA -0.594 57.413 58.200 -0.322 0.000 1.075 125 S CB 0.662 63.675 63.200 -0.312 0.000 0.996 125 S HN 0.401 nan 8.310 nan 0.000 0.487 126 V N 1.875 121.438 119.914 -0.584 0.000 2.409 126 V HA 0.679 4.799 4.120 0.000 0.000 0.291 126 V C -1.726 174.071 176.094 -0.495 0.000 1.020 126 V CA -0.744 61.283 62.300 -0.455 0.000 0.848 126 V CB 0.305 31.980 31.823 -0.247 0.000 0.990 126 V HN 0.723 nan 8.190 nan 0.000 0.430 127 Y N 6.019 126.327 120.300 0.013 0.000 2.364 127 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 127 Y C -2.304 173.616 175.900 0.032 0.000 0.975 127 Y CA -3.024 55.090 58.100 0.024 0.000 1.089 127 Y CB 2.339 40.819 38.460 0.033 0.000 1.192 127 Y HN 0.505 nan 8.280 nan 0.000 0.454 128 P HA 0.255 nan 4.420 nan 0.000 0.279 128 P C -1.004 176.384 177.300 0.147 0.000 1.239 128 P CA -0.152 63.038 63.100 0.150 0.000 0.789 128 P CB 1.569 33.351 31.700 0.137 0.000 0.933 129 L N 2.587 123.890 121.223 0.133 0.000 2.318 129 L HA 0.621 4.961 4.340 0.000 0.000 0.277 129 L C 0.336 177.219 176.870 0.022 0.000 1.008 129 L CA -0.658 54.235 54.840 0.088 0.000 0.846 129 L CB 1.423 43.541 42.059 0.097 0.000 1.220 129 L HN 0.389 nan 8.230 nan 0.000 0.423 130 A N 5.227 128.063 122.820 0.025 0.000 2.350 130 A HA 0.905 5.225 4.320 0.000 0.000 0.324 130 A C -2.399 175.200 177.584 0.024 0.000 1.118 130 A CA -1.380 50.649 52.037 -0.014 0.000 0.783 130 A CB 0.941 20.014 19.000 0.122 0.000 1.236 130 A HN 0.466 nan 8.150 nan 0.000 0.457 131 P HA 0.142 nan 4.420 nan 0.000 0.269 131 P C 0.625 177.983 177.300 0.098 0.000 1.209 131 P CA 0.247 63.378 63.100 0.052 0.000 0.776 131 P CB 1.006 32.738 31.700 0.054 0.000 0.876 132 G N 0.922 109.763 108.800 0.068 0.000 3.042 132 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 132 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 132 G C 0.503 175.442 174.900 0.065 0.000 1.166 132 G CA 0.334 45.474 45.100 0.065 0.000 0.767 132 G HN 0.774 nan 8.290 nan 0.000 0.546 133 S N -1.506 114.238 115.700 0.073 0.000 3.336 133 S HA -0.113 4.357 4.470 0.000 0.000 0.362 133 S C 0.416 175.043 174.600 0.046 0.000 0.941 133 S CA 0.309 58.549 58.200 0.067 0.000 1.297 133 S CB -1.899 61.353 63.200 0.087 0.000 0.915 133 S HN 1.540 nan 8.310 nan 0.000 0.527 134 A N 1.345 124.186 122.820 0.036 0.000 3.000 134 A HA 0.827 5.147 4.320 0.000 0.000 0.315 134 A C 1.244 178.842 177.584 0.023 0.000 1.434 134 A CA 0.083 52.136 52.037 0.026 0.000 1.108 134 A CB -0.767 18.246 19.000 0.021 0.000 1.171 134 A HN 2.485 nan 8.150 nan 0.000 0.524 135 A N 0.871 123.706 122.820 0.024 0.000 3.194 135 A HA -0.211 4.109 4.320 0.000 0.000 0.235 135 A C 1.298 178.896 177.584 0.024 0.000 1.339 135 A CA 1.407 53.457 52.037 0.021 0.000 0.930 135 A CB -2.327 16.683 19.000 0.016 0.000 1.101 135 A HN 1.071 nan 8.150 nan 0.000 0.713 136 Q N 0.885 120.705 119.800 0.032 0.000 1.856 136 Q HA 0.025 4.365 4.340 0.000 0.000 0.233 136 Q C 1.016 177.037 176.000 0.036 0.000 0.995 136 Q CA 2.397 58.222 55.803 0.038 0.000 0.877 136 Q CB -0.721 28.051 28.738 0.057 0.000 0.937 136 Q HN 1.300 nan 8.270 nan 0.000 0.423 137 T N 1.440 116.019 114.554 0.042 0.000 1.922 137 T HA -0.072 4.278 4.350 0.000 0.000 0.486 137 T C -0.454 174.265 174.700 0.030 0.000 0.980 137 T CA 1.202 63.325 62.100 0.038 0.000 2.498 137 T CB -0.790 68.096 68.868 0.030 0.000 1.501 137 T HN 0.949 nan 8.240 nan 0.000 0.381 138 N N -2.078 116.640 118.700 0.031 0.000 5.771 138 N HA 0.102 4.842 4.740 0.000 0.000 0.175 138 N C 0.759 176.284 175.510 0.026 0.000 1.046 138 N CA 0.156 53.220 53.050 0.024 0.000 0.863 138 N CB -0.248 38.251 38.487 0.020 0.000 1.603 138 N HN 0.521 nan 8.380 nan 0.000 0.613 139 S N -0.554 115.159 115.700 0.020 0.000 2.448 139 S HA -0.207 4.263 4.470 0.000 0.000 0.247 139 S C 0.723 175.336 174.600 0.021 0.000 1.033 139 S CA 0.993 59.204 58.200 0.019 0.000 1.003 139 S CB -0.409 62.799 63.200 0.013 0.000 0.786 139 S HN 0.595 nan 8.310 nan 0.000 0.495 140 M N 0.496 120.107 119.600 0.020 0.000 2.716 140 M HA 0.660 5.140 4.480 0.000 0.000 0.307 140 M C -1.031 175.282 176.300 0.020 0.000 1.223 140 M CA -0.980 54.329 55.300 0.014 0.000 0.871 140 M CB 2.009 34.609 32.600 -0.000 0.000 1.739 140 M HN -0.030 nan 8.290 nan 0.000 0.475 141 V N 0.447 120.366 119.914 0.007 0.000 2.760 141 V HA 0.557 4.677 4.120 0.000 0.000 0.309 141 V C -0.507 175.532 176.094 -0.092 0.000 1.077 141 V CA -0.658 61.641 62.300 -0.003 0.000 0.910 141 V CB 2.311 34.185 31.823 0.084 0.000 1.008 141 V HN 0.908 nan 8.190 nan 0.000 0.424 142 T N 6.137 120.622 114.554 -0.114 0.000 2.797 142 T HA 0.726 5.076 4.350 0.000 0.000 0.279 142 T C -0.676 173.876 174.700 -0.247 0.000 0.991 142 T CA -0.407 61.596 62.100 -0.162 0.000 0.979 142 T CB 1.054 69.876 68.868 -0.077 0.000 0.943 142 T HN 0.256 nan 8.240 nan 0.000 0.444 143 L N 1.614 122.631 121.223 -0.344 0.000 2.256 143 L HA 0.985 5.325 4.340 0.000 0.000 0.261 143 L C 0.617 177.370 176.870 -0.194 0.000 1.022 143 L CA -0.712 53.907 54.840 -0.368 0.000 0.828 143 L CB 1.448 43.157 42.059 -0.584 0.000 1.374 143 L HN 0.873 nan 8.230 nan 0.000 0.436 144 G N -0.926 107.897 108.800 0.039 0.000 2.600 144 G HA2 0.554 4.514 3.960 0.000 0.000 0.293 144 G HA3 0.554 4.514 3.960 0.000 0.000 0.293 144 G C -2.225 172.925 174.900 0.418 0.000 1.408 144 G CA -0.305 44.971 45.100 0.293 0.000 0.782 144 G HN 0.583 nan 8.290 nan 0.000 0.482 145 C N 0.454 119.979 119.300 0.376 0.000 2.608 145 C HA 0.657 5.117 4.460 0.000 0.000 0.325 145 C C -0.583 174.501 174.990 0.156 0.000 1.147 145 C CA -0.781 58.347 59.018 0.183 0.000 1.359 145 C CB 1.037 28.757 27.740 -0.033 0.000 1.912 145 C HN 0.749 nan 8.230 nan 0.000 0.466 146 L N 4.856 126.167 121.223 0.148 0.000 2.275 146 L HA 0.740 5.080 4.340 0.000 0.000 0.288 146 L C -0.878 176.042 176.870 0.085 0.000 1.046 146 L CA 0.150 55.085 54.840 0.159 0.000 0.805 146 L CB 1.451 43.648 42.059 0.229 0.000 1.193 146 L HN 0.518 nan 8.230 nan 0.000 0.426 147 V N 6.408 126.376 119.914 0.090 0.000 2.304 147 V HA 0.428 4.548 4.120 0.000 0.000 0.278 147 V C -0.021 176.179 176.094 0.177 0.000 1.018 147 V CA -0.686 61.642 62.300 0.048 0.000 0.814 147 V CB 1.264 33.095 31.823 0.013 0.000 1.021 147 V HN 0.854 nan 8.190 nan 0.000 0.440 148 K N 2.145 122.621 120.400 0.126 0.000 2.400 148 K HA 0.843 5.163 4.320 0.000 0.000 0.246 148 K C 0.493 177.180 176.600 0.145 0.000 0.995 148 K CA -0.367 56.021 56.287 0.168 0.000 0.840 148 K CB 2.175 34.766 32.500 0.152 0.000 1.293 148 K HN 0.899 nan 8.250 nan 0.000 0.445 149 G N 1.013 109.864 108.800 0.084 0.000 2.246 149 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 149 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 149 G C -0.630 174.339 174.900 0.115 0.000 1.055 149 G CA 0.942 46.078 45.100 0.060 0.000 0.851 149 G HN 0.753 nan 8.290 nan 0.000 0.500 150 Y N -2.161 118.177 120.300 0.063 0.000 2.567 150 Y HA 0.892 5.442 4.550 -0.000 0.000 0.333 150 Y C -0.446 175.626 175.900 0.287 0.000 1.106 150 Y CA -3.012 55.101 58.100 0.021 0.000 1.157 150 Y CB 1.532 39.797 38.460 -0.325 0.000 1.277 150 Y HN 0.581 nan 8.280 nan 0.000 0.490 151 F N 2.900 123.051 119.950 0.335 0.000 2.669 151 F HA 0.563 5.090 4.527 0.000 0.000 0.315 151 F C -3.157 172.905 175.800 0.437 0.000 1.109 151 F CA -1.880 56.345 58.000 0.374 0.000 1.028 151 F CB 2.060 41.199 39.000 0.232 0.000 1.287 151 F HN 0.487 nan 8.300 nan 0.000 0.452 152 P HA 0.306 nan 4.420 nan 0.000 0.310 152 P C -1.106 176.104 177.300 -0.150 0.000 1.309 152 P CA -0.262 62.276 63.100 -0.936 0.000 0.769 152 P CB 1.487 32.512 31.700 -1.126 0.000 1.327 153 E N 0.057 120.048 120.200 -0.349 0.000 2.371 153 E HA 0.305 4.655 4.350 0.000 0.000 0.257 153 E C -1.739 174.798 176.600 -0.105 0.000 1.134 153 E CA -1.230 55.053 56.400 -0.194 0.000 0.919 153 E CB -0.080 29.374 29.700 -0.410 0.000 1.025 153 E HN 0.470 nan 8.360 nan 0.000 0.438 154 P HA 0.320 nan 4.420 nan 0.000 0.295 154 P C -1.184 176.095 177.300 -0.035 0.000 1.303 154 P CA -0.599 62.484 63.100 -0.029 0.000 0.907 154 P CB 1.240 32.912 31.700 -0.047 0.000 1.322 155 V N -4.234 115.586 119.914 -0.157 0.000 2.960 155 V HA 0.802 4.922 4.120 0.000 0.000 0.315 155 V C -0.510 175.493 176.094 -0.151 0.000 1.087 155 V CA -0.527 61.621 62.300 -0.253 0.000 0.982 155 V CB 1.438 32.885 31.823 -0.627 0.000 1.039 155 V HN 0.530 nan 8.190 nan 0.000 0.437 156 T N 2.254 116.728 114.554 -0.135 0.000 2.792 156 T HA 0.693 5.043 4.350 0.000 0.000 0.280 156 T C -0.622 174.003 174.700 -0.125 0.000 0.990 156 T CA -0.354 61.686 62.100 -0.100 0.000 0.960 156 T CB 1.500 70.321 68.868 -0.078 0.000 0.939 156 T HN 0.731 nan 8.240 nan 0.000 0.439 157 V N 4.048 123.897 119.914 -0.109 0.000 2.495 157 V HA 0.780 4.900 4.120 0.000 0.000 0.298 157 V C 0.313 176.325 176.094 -0.136 0.000 1.031 157 V CA -0.742 61.462 62.300 -0.160 0.000 0.871 157 V CB 1.787 33.530 31.823 -0.133 0.000 0.988 157 V HN 1.122 nan 8.190 nan 0.000 0.432 158 T N 0.146 114.566 114.554 -0.223 0.000 2.865 158 T HA 0.739 5.089 4.350 0.000 0.000 0.294 158 T C -1.542 172.991 174.700 -0.279 0.000 1.119 158 T CA -0.766 61.264 62.100 -0.117 0.000 1.007 158 T CB 1.926 70.762 68.868 -0.054 0.000 1.225 158 T HN 0.433 nan 8.240 nan 0.000 0.515 159 W N 0.703 121.985 121.300 -0.029 0.000 2.656 159 W HA 0.577 5.237 4.660 0.000 0.000 0.327 159 W C -0.138 176.374 176.519 -0.012 0.000 1.041 159 W CA -0.390 56.942 57.345 -0.022 0.000 1.229 159 W CB 1.019 30.461 29.460 -0.031 0.000 1.397 159 W HN 0.814 nan 8.180 nan 0.000 0.479 160 N N 1.982 120.797 118.700 0.191 0.000 2.714 160 N HA -0.235 4.505 4.740 0.000 0.000 0.253 160 N C 0.227 175.780 175.510 0.071 0.000 1.024 160 N CA 1.604 54.728 53.050 0.123 0.000 0.726 160 N CB -1.582 36.990 38.487 0.142 0.000 0.908 160 N HN 0.545 nan 8.380 nan 0.000 0.542 161 S N -2.644 113.074 115.700 0.030 0.000 3.473 161 S HA -0.183 4.287 4.470 0.000 0.000 0.339 161 S C 1.456 176.069 174.600 0.021 0.000 1.148 161 S CA 1.912 60.117 58.200 0.009 0.000 0.969 161 S CB -1.480 61.725 63.200 0.008 0.000 0.936 161 S HN 1.590 nan 8.310 nan 0.000 0.530 162 G N -0.383 108.443 108.800 0.044 0.000 2.234 162 G HA2 -0.350 3.610 3.960 0.000 0.000 0.235 162 G HA3 -0.350 3.610 3.960 0.000 0.000 0.235 162 G C 0.989 175.920 174.900 0.051 0.000 0.997 162 G CA 0.846 45.974 45.100 0.046 0.000 0.623 162 G HN 1.626 nan 8.290 nan 0.000 0.514 163 S N -0.680 115.052 115.700 0.052 0.000 2.442 163 S HA 0.241 4.711 4.470 0.000 0.000 0.236 163 S C 1.084 175.713 174.600 0.049 0.000 1.007 163 S CA 1.109 59.335 58.200 0.044 0.000 0.965 163 S CB 0.203 63.429 63.200 0.043 0.000 0.773 163 S HN 0.798 nan 8.310 nan 0.000 0.504 164 L N 3.165 124.436 121.223 0.080 0.000 2.321 164 L HA 0.492 4.832 4.340 0.000 0.000 0.272 164 L C 0.622 177.532 176.870 0.065 0.000 1.050 164 L CA 0.127 55.007 54.840 0.067 0.000 0.893 164 L CB 0.526 42.652 42.059 0.112 0.000 1.272 164 L HN 0.465 nan 8.230 nan 0.000 0.435 165 S N 0.774 116.483 115.700 0.016 0.000 2.554 165 S HA 0.115 4.585 4.470 0.000 0.000 0.227 165 S C 0.867 175.436 174.600 -0.052 0.000 1.050 165 S CA -0.134 58.068 58.200 0.003 0.000 0.927 165 S CB 0.331 63.536 63.200 0.007 0.000 0.859 165 S HN 0.495 nan 8.310 nan 0.000 0.494 166 S N 0.850 116.511 115.700 -0.066 0.000 2.565 166 S HA 0.519 4.989 4.470 0.000 0.000 0.274 166 S C 1.130 175.637 174.600 -0.155 0.000 1.309 166 S CA 0.542 58.685 58.200 -0.096 0.000 1.043 166 S CB 0.288 63.448 63.200 -0.067 0.000 0.939 166 S HN 1.563 nan 8.310 nan 0.000 0.504 167 G N 2.223 110.901 108.800 -0.203 0.000 2.147 167 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 167 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 167 G C -0.132 174.524 174.900 -0.406 0.000 1.005 167 G CA 0.166 45.104 45.100 -0.271 0.000 0.713 167 G HN 0.944 nan 8.290 nan 0.000 0.515 168 V N 1.586 121.244 119.914 -0.428 0.000 2.547 168 V HA 0.685 4.805 4.120 0.000 0.000 0.299 168 V C -0.126 175.641 176.094 -0.546 0.000 1.040 168 V CA -0.922 61.138 62.300 -0.400 0.000 0.913 168 V CB 1.801 33.526 31.823 -0.164 0.000 0.992 168 V HN 0.365 nan 8.190 nan 0.000 0.449 169 H N 1.843 120.821 119.070 -0.154 0.000 3.013 169 H HA 0.406 4.962 4.556 -0.000 0.000 0.326 169 H C -0.713 174.378 175.328 -0.396 0.000 0.973 169 H CA -0.424 55.425 56.048 -0.332 0.000 1.369 169 H CB 2.005 31.498 29.762 -0.449 0.000 1.598 169 H HN 0.534 nan 8.280 nan 0.000 0.518 170 T N 5.046 119.462 114.554 -0.229 0.000 2.788 170 T HA 0.305 4.655 4.350 0.000 0.000 0.296 170 T C 0.299 174.871 174.700 -0.214 0.000 1.009 170 T CA -0.520 61.514 62.100 -0.109 0.000 0.949 170 T CB 0.039 68.918 68.868 0.017 0.000 0.946 170 T HN 0.160 nan 8.240 nan 0.000 0.453 171 F N 3.514 123.537 119.950 0.122 0.000 2.410 171 F HA 0.379 4.906 4.527 0.000 0.000 0.334 171 F C -1.638 174.220 175.800 0.097 0.000 1.134 171 F CA -2.270 55.788 58.000 0.097 0.000 1.227 171 F CB -0.145 38.907 39.000 0.087 0.000 1.194 171 F HN 0.331 nan 8.300 nan 0.000 0.571 172 P HA 0.187 nan 4.420 nan 0.000 0.269 172 P C -0.972 176.457 177.300 0.215 0.000 1.209 172 P CA -0.233 62.981 63.100 0.190 0.000 0.776 172 P CB 0.558 32.355 31.700 0.161 0.000 0.876 173 A N 2.396 125.339 122.820 0.206 0.000 2.351 173 A HA 0.532 4.852 4.320 0.000 0.000 0.257 173 A C 0.030 177.756 177.584 0.237 0.000 1.087 173 A CA -0.177 52.007 52.037 0.243 0.000 0.798 173 A CB 0.073 19.240 19.000 0.278 0.000 1.033 173 A HN 0.466 nan 8.150 nan 0.000 0.488 174 V N -0.208 119.822 119.914 0.194 0.000 2.962 174 V HA 0.687 4.807 4.120 0.000 0.000 0.313 174 V C -0.499 175.596 176.094 0.002 0.000 1.099 174 V CA -0.962 61.405 62.300 0.112 0.000 0.971 174 V CB 1.528 33.386 31.823 0.059 0.000 1.028 174 V HN 0.743 nan 8.190 nan 0.000 0.430 175 L N 2.311 123.469 121.223 -0.109 0.000 2.281 175 L HA 0.399 4.739 4.340 0.000 0.000 0.285 175 L C 1.209 177.979 176.870 -0.167 0.000 1.074 175 L CA -0.189 54.478 54.840 -0.290 0.000 0.817 175 L CB 1.584 43.442 42.059 -0.335 0.000 1.168 175 L HN 0.971 nan 8.230 nan 0.000 0.434 176 Q N 2.201 121.903 119.800 -0.163 0.000 2.089 176 Q HA -0.022 4.318 4.340 0.000 0.000 0.195 176 Q C 0.332 176.271 176.000 -0.101 0.000 0.963 176 Q CA 1.211 56.954 55.803 -0.099 0.000 0.834 176 Q CB 0.521 29.216 28.738 -0.072 0.000 0.906 176 Q HN 0.684 nan 8.270 nan 0.000 0.452 177 S N -0.846 114.774 115.700 -0.132 0.000 2.855 177 S HA 0.290 4.760 4.470 0.000 0.000 0.140 177 S C -0.960 173.546 174.600 -0.157 0.000 1.025 177 S CA -0.127 58.002 58.200 -0.119 0.000 1.053 177 S CB -0.309 62.841 63.200 -0.084 0.000 1.695 177 S HN 0.324 nan 8.310 nan 0.000 0.502 178 D N 0.074 120.346 120.400 -0.212 0.000 2.876 178 D HA -0.131 4.509 4.640 0.000 0.000 0.196 178 D C -0.130 175.978 176.300 -0.321 0.000 1.014 178 D CA 1.168 55.006 54.000 -0.271 0.000 1.012 178 D CB -1.056 39.600 40.800 -0.240 0.000 1.080 178 D HN 0.600 nan 8.370 nan 0.000 0.438 179 L N 0.267 121.320 121.223 -0.283 0.000 2.354 179 L HA 0.498 4.838 4.340 0.000 0.000 0.269 179 L C -0.101 176.549 176.870 -0.367 0.000 1.005 179 L CA -1.018 53.692 54.840 -0.218 0.000 0.819 179 L CB 1.314 43.316 42.059 -0.096 0.000 1.311 179 L HN -0.204 nan 8.230 nan 0.000 0.423 180 Y N 0.057 120.138 120.300 -0.365 0.000 2.354 180 Y HA 0.577 5.127 4.550 0.000 0.000 0.322 180 Y C 0.392 175.952 175.900 -0.566 0.000 1.253 180 Y CA -0.336 57.432 58.100 -0.554 0.000 1.272 180 Y CB 1.843 39.768 38.460 -0.892 0.000 1.255 180 Y HN 0.405 nan 8.280 nan 0.000 0.500 181 T N 3.527 118.044 114.554 -0.061 0.000 2.923 181 T HA 0.684 5.034 4.350 0.000 0.000 0.311 181 T C -1.580 173.240 174.700 0.199 0.000 1.183 181 T CA -0.744 61.418 62.100 0.103 0.000 1.020 181 T CB 1.514 70.426 68.868 0.072 0.000 1.165 181 T HN 0.517 nan 8.240 nan 0.000 0.482 182 L N -0.499 120.879 121.223 0.258 0.000 2.720 182 L HA 1.017 5.357 4.340 0.000 0.000 0.261 182 L C -0.729 176.277 176.870 0.227 0.000 1.046 182 L CA -0.928 54.060 54.840 0.247 0.000 0.886 182 L CB 1.421 43.650 42.059 0.284 0.000 1.493 182 L HN 0.715 nan 8.230 nan 0.000 0.407 183 S N -0.804 115.062 115.700 0.277 0.000 2.627 183 S HA 0.920 5.390 4.470 0.000 0.000 0.283 183 S C -0.800 174.057 174.600 0.428 0.000 1.127 183 S CA -0.310 58.063 58.200 0.289 0.000 0.863 183 S CB 1.532 64.865 63.200 0.222 0.000 1.121 183 S HN 1.209 nan 8.310 nan 0.000 0.479 184 S N 0.677 116.613 115.700 0.393 0.000 2.547 184 S HA 0.785 5.255 4.470 0.000 0.000 0.281 184 S C -0.801 174.089 174.600 0.483 0.000 1.118 184 S CA -0.408 58.047 58.200 0.424 0.000 0.947 184 S CB 1.221 64.665 63.200 0.407 0.000 1.053 184 S HN 1.387 nan 8.310 nan 0.000 0.482 185 S N 2.581 118.483 115.700 0.337 0.000 2.566 185 S HA 0.859 5.329 4.470 0.000 0.000 0.298 185 S C -0.916 173.560 174.600 -0.206 0.000 1.083 185 S CA -0.742 57.538 58.200 0.134 0.000 0.978 185 S CB 1.585 64.918 63.200 0.223 0.000 1.073 185 S HN 1.051 nan 8.310 nan 0.000 0.491 186 V N 1.600 121.188 119.914 -0.544 0.000 2.760 186 V HA 0.723 4.843 4.120 0.000 0.000 0.309 186 V C -1.117 174.693 176.094 -0.473 0.000 1.077 186 V CA -0.121 61.739 62.300 -0.733 0.000 0.910 186 V CB 2.203 33.145 31.823 -1.468 0.000 1.008 186 V HN 1.135 nan 8.190 nan 0.000 0.424 187 T N 6.309 120.670 114.554 -0.323 0.000 2.792 187 T HA 0.695 5.045 4.350 0.000 0.000 0.280 187 T C -0.505 174.091 174.700 -0.173 0.000 0.990 187 T CA -0.303 61.675 62.100 -0.203 0.000 0.960 187 T CB 1.289 70.091 68.868 -0.110 0.000 0.939 187 T HN 1.119 nan 8.240 nan 0.000 0.439 188 V N 1.558 121.393 119.914 -0.131 0.000 3.040 188 V HA 0.798 4.918 4.120 0.000 0.000 0.312 188 V C -3.104 172.982 176.094 -0.013 0.000 1.115 188 V CA -3.425 58.832 62.300 -0.070 0.000 0.998 188 V CB 1.646 33.438 31.823 -0.052 0.000 1.042 188 V HN 0.467 nan 8.190 nan 0.000 0.433 189 P HA 0.145 nan 4.420 nan 0.000 0.267 189 P C 1.044 178.378 177.300 0.056 0.000 1.200 189 P CA 0.579 63.693 63.100 0.023 0.000 0.772 189 P CB 0.718 32.429 31.700 0.018 0.000 0.855 190 S N 0.695 116.429 115.700 0.056 0.000 2.440 190 S HA -0.181 4.289 4.470 0.000 0.000 0.238 190 S C 1.714 176.356 174.600 0.070 0.000 1.010 190 S CA 1.520 59.768 58.200 0.080 0.000 0.972 190 S CB -1.289 61.945 63.200 0.058 0.000 0.774 190 S HN 0.542 nan 8.310 nan 0.000 0.501 191 S N 0.643 116.372 115.700 0.048 0.000 2.489 191 S HA -0.008 4.462 4.470 0.000 0.000 0.228 191 S C 1.626 176.252 174.600 0.043 0.000 0.995 191 S CA 0.857 59.076 58.200 0.033 0.000 0.934 191 S CB -0.891 62.322 63.200 0.022 0.000 0.771 191 S HN 0.542 nan 8.310 nan 0.000 0.522 192 T N 0.001 114.600 114.554 0.074 0.000 2.852 192 T HA 0.130 4.480 4.350 0.000 0.000 0.256 192 T C -0.067 174.731 174.700 0.163 0.000 1.038 192 T CA 0.635 62.794 62.100 0.098 0.000 1.141 192 T CB -0.129 68.796 68.868 0.095 0.000 0.869 192 T HN 0.671 nan 8.240 nan 0.000 0.439 193 W N 2.687 123.984 121.300 -0.005 0.000 2.819 193 W HA 0.438 5.098 4.660 -0.000 0.000 0.337 193 W C -2.259 174.263 176.519 0.004 0.000 1.077 193 W CA -2.191 55.156 57.345 0.003 0.000 1.226 193 W CB 1.580 31.040 29.460 -0.001 0.000 1.419 193 W HN -0.196 nan 8.180 nan 0.000 0.502 194 P HA -0.012 nan 4.420 nan 0.000 0.249 194 P C 0.811 177.762 177.300 -0.581 0.000 1.241 194 P CA 0.706 62.939 63.100 -1.445 0.000 0.781 194 P CB 0.545 31.292 31.700 -1.589 0.000 1.088 195 S N 0.230 115.765 115.700 -0.275 0.000 2.359 195 S HA -0.149 4.321 4.470 0.000 0.000 0.224 195 S C 1.037 175.584 174.600 -0.090 0.000 1.035 195 S CA 1.090 59.205 58.200 -0.142 0.000 1.018 195 S CB -0.282 62.878 63.200 -0.066 0.000 0.876 195 S HN 0.457 nan 8.310 nan 0.000 0.448 196 E N 0.740 120.921 120.200 -0.031 0.000 2.212 196 E HA 0.272 4.622 4.350 0.000 0.000 0.270 196 E C -1.056 175.605 176.600 0.100 0.000 0.956 196 E CA -0.468 55.953 56.400 0.035 0.000 0.825 196 E CB 1.106 30.845 29.700 0.066 0.000 1.167 196 E HN 0.002 nan 8.360 nan 0.000 0.400 197 T N 1.968 116.587 114.554 0.108 0.000 2.916 197 T HA 0.216 4.566 4.350 0.000 0.000 0.303 197 T C -0.541 174.303 174.700 0.239 0.000 1.025 197 T CA -0.231 61.969 62.100 0.167 0.000 1.142 197 T CB 0.612 69.548 68.868 0.114 0.000 0.947 197 T HN 0.220 nan 8.240 nan 0.000 0.544 198 V N 4.075 124.190 119.914 0.335 0.000 2.483 198 V HA 0.479 4.599 4.120 0.000 0.000 0.297 198 V C 0.007 176.291 176.094 0.316 0.000 1.027 198 V CA -0.727 61.768 62.300 0.325 0.000 0.855 198 V CB 2.119 34.118 31.823 0.294 0.000 0.995 198 V HN 0.990 nan 8.190 nan 0.000 0.424 199 T N 3.358 118.079 114.554 0.278 0.000 2.861 199 T HA 0.325 4.675 4.350 0.000 0.000 0.287 199 T C -0.602 174.077 174.700 -0.034 0.000 1.003 199 T CA -0.347 61.833 62.100 0.133 0.000 0.977 199 T CB 1.551 70.458 68.868 0.064 0.000 0.996 199 T HN 0.795 nan 8.240 nan 0.000 0.448 200 C N 4.330 123.411 119.300 -0.364 0.000 2.330 200 C HA 0.606 5.066 4.460 0.000 0.000 0.344 200 C C -0.242 174.456 174.990 -0.487 0.000 1.273 200 C CA -0.713 57.752 59.018 -0.921 0.000 1.879 200 C CB -1.412 25.638 27.740 -1.150 0.000 2.376 200 C HN 0.937 nan 8.230 nan 0.000 0.534 201 N N 3.844 122.275 118.700 -0.448 0.000 2.417 201 N HA 0.593 5.333 4.740 0.000 0.000 0.274 201 N C -1.327 174.027 175.510 -0.260 0.000 0.987 201 N CA -0.518 52.375 53.050 -0.262 0.000 0.912 201 N CB 1.837 40.221 38.487 -0.172 0.000 1.177 201 N HN 0.468 nan 8.380 nan 0.000 0.490 202 V N 1.112 120.899 119.914 -0.212 0.000 2.409 202 V HA 0.795 4.915 4.120 0.000 0.000 0.291 202 V C -0.349 175.658 176.094 -0.145 0.000 1.020 202 V CA -0.826 61.356 62.300 -0.197 0.000 0.848 202 V CB 1.269 32.963 31.823 -0.215 0.000 0.990 202 V HN 0.801 nan 8.190 nan 0.000 0.430 203 A N 3.235 125.977 122.820 -0.130 0.000 2.331 203 A HA 0.705 5.025 4.320 0.000 0.000 0.320 203 A C -0.596 176.954 177.584 -0.056 0.000 1.138 203 A CA -0.480 51.506 52.037 -0.085 0.000 0.790 203 A CB 0.681 19.635 19.000 -0.077 0.000 1.206 203 A HN 1.003 nan 8.150 nan 0.000 0.470 204 H N 4.289 123.263 119.070 -0.160 0.000 2.791 204 H HA 0.280 4.837 4.556 0.000 0.000 0.272 204 H C -2.302 172.959 175.328 -0.110 0.000 1.188 204 H CA -1.977 53.968 56.048 -0.172 0.000 1.436 204 H CB 1.546 31.202 29.762 -0.177 0.000 1.467 204 H HN 0.395 nan 8.280 nan 0.000 0.500 205 P HA -0.193 nan 4.420 nan 0.000 0.216 205 P C 1.445 178.569 177.300 -0.294 0.000 1.153 205 P CA 2.018 64.998 63.100 -0.199 0.000 0.858 205 P CB 0.225 31.840 31.700 -0.142 0.000 0.789 206 A N -0.212 122.315 122.820 -0.488 0.000 1.986 206 A HA -0.196 4.124 4.320 0.000 0.000 0.220 206 A C 2.110 179.488 177.584 -0.344 0.000 1.171 206 A CA 2.386 54.166 52.037 -0.429 0.000 0.640 206 A CB -1.381 17.329 19.000 -0.483 0.000 0.811 206 A HN 0.376 nan 8.150 nan 0.000 0.451 207 S N -2.550 112.891 115.700 -0.431 0.000 2.554 207 S HA 0.311 4.781 4.470 0.000 0.000 0.226 207 S C 0.530 175.083 174.600 -0.078 0.000 0.980 207 S CA 0.703 58.822 58.200 -0.134 0.000 0.939 207 S CB -0.192 63.045 63.200 0.061 0.000 0.832 207 S HN 0.743 nan 8.310 nan 0.000 0.486 208 S N 1.075 116.705 115.700 -0.117 0.000 3.614 208 S HA -0.130 4.340 4.470 0.000 0.000 0.360 208 S C 0.069 174.647 174.600 -0.038 0.000 1.023 208 S CA 0.991 59.150 58.200 -0.070 0.000 1.114 208 S CB -2.247 60.923 63.200 -0.049 0.000 0.907 208 S HN 0.785 nan 8.310 nan 0.000 0.470 209 T N 1.816 116.356 114.554 -0.023 0.000 2.824 209 T HA 0.593 4.943 4.350 0.000 0.000 0.280 209 T C -0.081 174.607 174.700 -0.019 0.000 0.995 209 T CA -0.580 61.520 62.100 0.001 0.000 1.009 209 T CB 1.780 70.677 68.868 0.049 0.000 0.955 209 T HN 0.332 nan 8.240 nan 0.000 0.452 210 K N 2.692 123.073 120.400 -0.032 0.000 2.637 210 K HA 0.593 4.913 4.320 0.000 0.000 0.248 210 K C -1.847 174.720 176.600 -0.056 0.000 0.971 210 K CA -0.526 55.731 56.287 -0.050 0.000 0.858 210 K CB 1.155 33.628 32.500 -0.045 0.000 1.170 210 K HN 0.398 nan 8.250 nan 0.000 0.443 211 V N 2.841 122.708 119.914 -0.078 0.000 2.735 211 V HA 0.442 4.562 4.120 0.000 0.000 0.310 211 V C -0.955 175.078 176.094 -0.102 0.000 1.061 211 V CA -0.913 61.338 62.300 -0.081 0.000 0.913 211 V CB 2.114 33.883 31.823 -0.091 0.000 1.005 211 V HN 0.769 nan 8.190 nan 0.000 0.428 212 D N 2.800 123.151 120.400 -0.081 0.000 2.375 212 D HA 0.545 5.185 4.640 0.000 0.000 0.247 212 D C -0.689 175.569 176.300 -0.070 0.000 1.061 212 D CA -0.599 53.348 54.000 -0.088 0.000 0.834 212 D CB 2.642 43.409 40.800 -0.055 0.000 1.247 212 D HN 0.378 nan 8.370 nan 0.000 0.489 213 K N 1.561 121.907 120.400 -0.089 0.000 2.502 213 K HA 0.214 4.534 4.320 0.000 0.000 0.254 213 K C -0.794 175.809 176.600 0.004 0.000 0.947 213 K CA -0.731 55.532 56.287 -0.040 0.000 0.834 213 K CB 1.337 33.803 32.500 -0.057 0.000 1.112 213 K HN 0.162 nan 8.250 nan 0.000 0.427 214 K N 5.395 125.829 120.400 0.058 0.000 2.322 214 K HA 0.221 4.541 4.320 0.000 0.000 0.283 214 K C -0.322 176.381 176.600 0.171 0.000 1.042 214 K CA -0.553 55.806 56.287 0.120 0.000 0.958 214 K CB 0.502 33.071 32.500 0.114 0.000 0.984 214 K HN 0.534 nan 8.250 nan 0.000 0.473 215 I N 5.694 126.412 120.570 0.247 0.000 2.363 215 I HA 0.087 4.257 4.170 0.000 0.000 0.292 215 I C -0.141 176.243 176.117 0.446 0.000 1.075 215 I CA -0.364 61.099 61.300 0.272 0.000 1.333 215 I CB 0.580 38.669 38.000 0.149 0.000 1.415 215 I HN 0.304 nan 8.210 nan 0.000 0.502 216 V N 9.240 129.362 119.914 0.347 0.000 2.483 216 V HA 0.343 4.463 4.120 0.000 0.000 0.295 216 V C -2.138 174.178 176.094 0.371 0.000 1.035 216 V CA -1.804 60.691 62.300 0.325 0.000 0.896 216 V CB 1.703 33.634 31.823 0.180 0.000 0.986 216 V HN 0.573 nan 8.190 nan 0.000 0.447 217 P HA 0.168 nan 4.420 nan 0.000 0.269 217 P C -0.132 177.254 177.300 0.142 0.000 1.252 217 P CA -0.500 62.739 63.100 0.231 0.000 0.780 217 P CB 0.116 31.765 31.700 -0.085 0.000 0.829 218 R N 2.732 123.328 120.500 0.160 0.000 2.057 218 R HA -0.185 4.155 4.340 0.000 0.000 0.157 218 R C -0.033 176.306 176.300 0.066 0.000 0.387 218 R CA 0.760 56.921 56.100 0.101 0.000 0.411 218 R CB -2.139 28.214 30.300 0.087 0.000 1.648 218 R HN 0.556 nan 8.270 nan 0.000 0.556 219 D N -0.418 120.021 120.400 0.064 0.000 2.528 219 D HA -0.222 4.418 4.640 0.000 0.000 0.092 219 D C 0.952 177.268 176.300 0.027 0.000 0.905 219 D CA 0.914 54.940 54.000 0.043 0.000 0.396 219 D CB 0.414 41.240 40.800 0.043 0.000 0.843 219 D HN 0.480 nan 8.370 nan 0.000 0.326 220 C N 1.251 120.561 119.300 0.017 0.000 2.533 220 C HA 0.339 4.799 4.460 0.000 0.000 0.272 220 C C 1.389 176.386 174.990 0.011 0.000 1.371 220 C CA 0.689 59.712 59.018 0.009 0.000 1.758 220 C CB -1.171 26.570 27.740 0.001 0.000 1.972 220 C HN 0.974 nan 8.230 nan 0.000 0.522 221 G N 0.000 108.809 108.800 0.015 0.000 5.446 221 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 221 G CA 0.000 45.108 45.100 0.014 0.000 0.502 221 G HN 0.000 nan 8.290 nan 0.000 0.925