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 1d9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAWSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRWWDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIWASLPGA GYGQFEHKAD SLIAKFKEAG DATA SEQUENCE GTVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 V N 1.828 121.763 119.914 0.035 0.000 2.607 2 V HA 0.315 4.435 4.120 0.000 0.000 0.289 2 V C 0.498 176.605 176.094 0.022 0.000 1.053 2 V CA -0.371 61.943 62.300 0.023 0.000 0.996 2 V CB 1.529 33.361 31.823 0.015 0.000 0.995 2 V HN 0.831 nan 8.190 nan 0.000 0.476 3 E N 3.756 123.965 120.200 0.016 0.000 2.383 3 E HA 0.325 4.675 4.350 0.000 0.000 0.264 3 E C -0.816 175.793 176.600 0.015 0.000 1.050 3 E CA 0.139 56.547 56.400 0.015 0.000 0.896 3 E CB 0.606 30.312 29.700 0.010 0.000 0.982 3 E HN 0.499 nan 8.360 nan 0.000 0.424 4 I N 4.410 124.990 120.570 0.017 0.000 2.406 4 I HA 0.334 4.504 4.170 0.000 0.000 0.290 4 I C -0.143 175.983 176.117 0.015 0.000 0.999 4 I CA -1.028 60.284 61.300 0.020 0.000 1.124 4 I CB 1.243 39.259 38.000 0.027 0.000 1.289 4 I HN 0.525 nan 8.210 nan 0.000 0.441 5 N N 3.730 122.441 118.700 0.017 0.000 2.906 5 N HA 0.244 4.984 4.740 0.000 0.000 0.327 5 N C 0.205 175.724 175.510 0.015 0.000 1.344 5 N CA -0.862 52.196 53.050 0.013 0.000 0.823 5 N CB 0.222 38.717 38.487 0.013 0.000 1.351 5 N HN 0.406 nan 8.380 nan 0.000 0.604 6 N N -1.138 117.565 118.700 0.006 0.000 2.188 6 N HA -0.113 4.627 4.740 0.000 0.000 0.184 6 N C 1.118 176.626 175.510 -0.002 0.000 1.018 6 N CA 1.227 54.270 53.050 -0.012 0.000 0.858 6 N CB 0.078 38.548 38.487 -0.029 0.000 0.989 6 N HN 0.417 nan 8.380 nan 0.000 0.426 7 Q N 0.297 120.127 119.800 0.050 0.000 2.079 7 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 7 Q C 1.984 178.113 176.000 0.215 0.000 0.974 7 Q CA 1.208 57.103 55.803 0.153 0.000 0.840 7 Q CB -0.196 28.639 28.738 0.162 0.000 0.898 7 Q HN 0.482 nan 8.270 nan 0.000 0.430 8 R N 0.452 121.026 120.500 0.122 0.000 2.115 8 R HA -0.042 4.298 4.340 0.000 0.000 0.226 8 R C 2.298 178.677 176.300 0.133 0.000 1.100 8 R CA 0.951 57.124 56.100 0.121 0.000 0.980 8 R CB -0.113 30.216 30.300 0.048 0.000 0.875 8 R HN 0.128 nan 8.270 nan 0.000 0.445 9 K N 0.859 121.304 120.400 0.076 0.000 2.097 9 K HA -0.080 4.240 4.320 0.000 0.000 0.205 9 K C 1.967 178.590 176.600 0.037 0.000 1.050 9 K CA 1.318 57.635 56.287 0.050 0.000 0.938 9 K CB -0.009 32.497 32.500 0.009 0.000 0.718 9 K HN 0.149 nan 8.250 nan 0.000 0.442 10 A N 0.314 123.133 122.820 -0.001 0.000 1.929 10 A HA -0.085 4.235 4.320 0.000 0.000 0.216 10 A C 1.906 179.570 177.584 0.133 0.000 1.176 10 A CA 0.789 52.739 52.037 -0.145 0.000 0.628 10 A CB -0.643 17.971 19.000 -0.642 0.000 0.816 10 A HN 0.450 nan 8.150 nan 0.000 0.444 11 F N 0.614 120.728 119.950 0.273 0.000 2.186 11 F HA -0.093 4.434 4.527 0.000 0.000 0.299 11 F C 1.919 177.751 175.800 0.053 0.000 1.090 11 F CA 1.413 59.579 58.000 0.277 0.000 1.307 11 F CB -0.119 38.974 39.000 0.156 0.000 1.019 11 F HN 0.124 nan 8.300 nan 0.000 0.489 12 L N -0.391 120.925 121.223 0.154 0.000 2.046 12 L HA -0.234 4.106 4.340 0.000 0.000 0.208 12 L C 2.111 179.035 176.870 0.090 0.000 1.077 12 L CA 1.399 56.258 54.840 0.032 0.000 0.747 12 L CB -0.844 41.256 42.059 0.068 0.000 0.896 12 L HN 0.051 nan 8.230 nan 0.000 0.432 13 D N -0.168 120.264 120.400 0.052 0.000 2.104 13 D HA -0.251 4.389 4.640 0.000 0.000 0.194 13 D C 2.129 178.426 176.300 -0.005 0.000 0.994 13 D CA 1.319 55.328 54.000 0.014 0.000 0.830 13 D CB -0.217 40.562 40.800 -0.035 0.000 0.959 13 D HN 0.271 nan 8.370 nan 0.000 0.452 14 M N 0.204 119.771 119.600 -0.055 0.000 2.149 14 M HA -0.171 4.309 4.480 0.000 0.000 0.261 14 M C 1.751 178.000 176.300 -0.085 0.000 1.064 14 M CA 1.378 56.626 55.300 -0.087 0.000 1.102 14 M CB -0.077 32.434 32.600 -0.149 0.000 1.369 14 M HN 0.006 nan 8.290 nan 0.000 0.408 15 L N 0.051 121.135 121.223 -0.231 0.000 2.179 15 L HA -0.042 4.298 4.340 0.000 0.000 0.208 15 L C 2.787 179.573 176.870 -0.140 0.000 1.096 15 L CA 0.742 55.394 54.840 -0.313 0.000 0.779 15 L CB -0.926 40.766 42.059 -0.612 0.000 0.922 15 L HN 0.384 nan 8.230 nan 0.000 0.443 16 A N -0.455 122.349 122.820 -0.027 0.000 1.969 16 A HA -0.243 4.077 4.320 0.000 0.000 0.218 16 A C 2.013 179.582 177.584 -0.025 0.000 1.169 16 A CA 1.261 53.250 52.037 -0.080 0.000 0.635 16 A CB -0.749 18.177 19.000 -0.124 0.000 0.810 16 A HN 0.641 nan 8.150 nan 0.000 0.445 17 W N 0.175 121.380 121.300 -0.159 0.000 2.443 17 W HA -0.047 4.613 4.660 0.000 0.000 0.296 17 W C 2.554 178.961 176.519 -0.186 0.000 1.202 17 W CA 1.428 58.690 57.345 -0.139 0.000 1.312 17 W CB -0.309 29.072 29.460 -0.132 0.000 1.120 17 W HN 0.237 nan 8.180 nan 0.000 0.536 18 S N 0.388 116.014 115.700 -0.124 0.000 2.359 18 S HA -0.220 4.250 4.470 0.000 0.000 0.224 18 S C 1.667 176.091 174.600 -0.293 0.000 1.035 18 S CA 1.772 59.637 58.200 -0.558 0.000 1.018 18 S CB -0.504 62.544 63.200 -0.253 0.000 0.876 18 S HN 0.287 nan 8.310 nan 0.000 0.448 19 E N 0.215 120.326 120.200 -0.148 0.000 2.511 19 E HA 0.121 4.471 4.350 0.000 0.000 0.196 19 E C 1.215 177.778 176.600 -0.063 0.000 1.066 19 E CA 0.582 56.961 56.400 -0.034 0.000 0.871 19 E CB -0.454 29.244 29.700 -0.004 0.000 0.863 19 E HN 0.667 nan 8.360 nan 0.000 0.520 20 G N 2.032 110.734 108.800 -0.164 0.000 2.295 20 G HA2 -0.320 3.640 3.960 0.000 0.000 0.287 20 G HA3 -0.320 3.640 3.960 0.000 0.000 0.287 20 G C 0.902 175.736 174.900 -0.111 0.000 1.055 20 G CA 1.021 46.019 45.100 -0.170 0.000 0.922 20 G HN 0.398 nan 8.290 nan 0.000 0.503 21 T N -4.460 110.027 114.554 -0.112 0.000 3.018 21 T HA 0.336 4.686 4.350 0.000 0.000 0.246 21 T C 0.578 175.208 174.700 -0.118 0.000 1.026 21 T CA 0.991 63.019 62.100 -0.119 0.000 1.081 21 T CB 0.801 69.567 68.868 -0.170 0.000 0.970 21 T HN 0.225 nan 8.240 nan 0.000 0.475 22 D N 2.160 122.507 120.400 -0.089 0.000 2.400 22 D HA 0.333 4.973 4.640 0.000 0.000 0.272 22 D C -0.048 176.293 176.300 0.068 0.000 1.220 22 D CA -0.531 53.450 54.000 -0.032 0.000 0.897 22 D CB 0.290 41.059 40.800 -0.051 0.000 1.134 22 D HN 0.334 nan 8.370 nan 0.000 0.507 23 N N 1.951 120.688 118.700 0.061 0.000 2.116 23 N HA 0.189 4.929 4.740 0.000 0.000 0.230 23 N C 1.316 176.911 175.510 0.142 0.000 1.326 23 N CA 0.288 53.443 53.050 0.175 0.000 0.867 23 N CB 0.566 39.028 38.487 -0.041 0.000 1.174 23 N HN 0.399 nan 8.380 nan 0.000 0.506 24 G N 1.065 109.904 108.800 0.065 0.000 2.363 24 G HA2 -0.446 3.514 3.960 0.000 0.000 0.238 24 G HA3 -0.446 3.514 3.960 0.000 0.000 0.238 24 G C 1.185 176.092 174.900 0.012 0.000 1.062 24 G CA 0.695 45.819 45.100 0.040 0.000 0.629 24 G HN 0.559 nan 8.290 nan 0.000 0.514 25 R N 0.899 121.402 120.500 0.006 0.000 2.043 25 R HA 0.251 4.591 4.340 0.000 0.000 0.221 25 R C 1.456 177.735 176.300 -0.035 0.000 1.196 25 R CA 1.444 57.534 56.100 -0.017 0.000 0.949 25 R CB -0.976 29.306 30.300 -0.030 0.000 0.838 25 R HN 0.501 nan 8.270 nan 0.000 0.446 26 Q N 1.460 121.231 119.800 -0.047 0.000 2.368 26 Q HA -0.087 4.253 4.340 0.000 0.000 0.331 26 Q C -0.956 175.009 176.000 -0.057 0.000 1.086 26 Q CA 0.567 56.337 55.803 -0.056 0.000 1.031 26 Q CB 0.410 29.108 28.738 -0.066 0.000 1.125 26 Q HN -0.003 nan 8.270 nan 0.000 0.389 27 K N 2.378 122.744 120.400 -0.057 0.000 2.298 27 K HA 0.462 4.782 4.320 0.000 0.000 0.280 27 K C -1.007 175.546 176.600 -0.078 0.000 1.032 27 K CA 0.137 56.386 56.287 -0.062 0.000 0.958 27 K CB 1.068 33.536 32.500 -0.052 0.000 0.978 27 K HN 0.727 nan 8.250 nan 0.000 0.472 28 T N 2.845 117.343 114.554 -0.093 0.000 3.012 28 T HA 0.366 4.716 4.350 0.000 0.000 0.330 28 T C -0.152 174.476 174.700 -0.120 0.000 1.321 28 T CA -0.688 61.345 62.100 -0.112 0.000 1.067 28 T CB 0.738 69.531 68.868 -0.124 0.000 1.235 28 T HN 0.695 nan 8.240 nan 0.000 0.479 29 R N 2.299 122.737 120.500 -0.103 0.000 2.312 29 R HA 0.309 4.649 4.340 0.000 0.000 0.205 29 R C 0.784 177.041 176.300 -0.071 0.000 0.904 29 R CA 0.093 56.143 56.100 -0.082 0.000 1.052 29 R CB 0.231 30.500 30.300 -0.051 0.000 1.014 29 R HN 0.586 nan 8.270 nan 0.000 0.503 30 N N 0.234 118.899 118.700 -0.060 0.000 2.732 30 N HA -0.025 4.715 4.740 0.000 0.000 0.230 30 N C -1.010 174.594 175.510 0.157 0.000 1.487 30 N CA -0.166 52.920 53.050 0.060 0.000 0.765 30 N CB 0.234 38.805 38.487 0.139 0.000 1.384 30 N HN 0.227 nan 8.380 nan 0.000 0.530 31 H N 0.274 119.343 119.070 -0.001 0.000 2.594 31 H HA -0.217 4.339 4.556 0.000 0.000 0.316 31 H C 1.292 176.481 175.328 -0.231 0.000 1.107 31 H CA 1.522 57.524 56.048 -0.077 0.000 1.133 31 H CB -1.348 28.391 29.762 -0.038 0.000 1.459 31 H HN 0.864 nan 8.280 nan 0.000 0.411 32 G N -1.162 107.559 108.800 -0.132 0.000 2.205 32 G HA2 -0.434 3.526 3.960 0.000 0.000 0.261 32 G HA3 -0.434 3.526 3.960 0.000 0.000 0.261 32 G C 0.703 175.459 174.900 -0.239 0.000 0.980 32 G CA 0.612 45.586 45.100 -0.211 0.000 0.632 32 G HN 0.524 nan 8.290 nan 0.000 0.533 33 Y N 1.737 121.986 120.300 -0.085 0.000 2.421 33 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 33 Y C 2.398 178.220 175.900 -0.131 0.000 1.136 33 Y CA 1.676 59.741 58.100 -0.058 0.000 1.255 33 Y CB 0.114 38.590 38.460 0.027 0.000 0.991 33 Y HN 0.532 nan 8.280 nan 0.000 0.552 34 D N -1.550 118.720 120.400 -0.216 0.000 2.369 34 D HA 0.051 4.692 4.640 0.000 0.000 0.211 34 D C 0.065 176.024 176.300 -0.569 0.000 1.077 34 D CA 0.245 53.677 54.000 -0.948 0.000 0.842 34 D CB -0.537 39.856 40.800 -0.679 0.000 0.947 34 D HN -0.027 nan 8.370 nan 0.000 0.509 35 V N 1.598 121.414 119.914 -0.163 0.000 2.614 35 V HA 0.220 4.340 4.120 0.000 0.000 0.291 35 V C 0.745 176.916 176.094 0.128 0.000 1.049 35 V CA -0.390 61.893 62.300 -0.028 0.000 1.038 35 V CB 1.284 33.076 31.823 -0.053 0.000 0.980 35 V HN 0.075 nan 8.190 nan 0.000 0.481 36 I N 3.637 124.277 120.570 0.116 0.000 2.750 36 I HA 0.384 4.554 4.170 0.000 0.000 0.308 36 I C 0.061 176.215 176.117 0.063 0.000 1.016 36 I CA -0.959 60.409 61.300 0.114 0.000 1.098 36 I CB 2.044 40.106 38.000 0.103 0.000 1.279 36 I HN 0.342 nan 8.210 nan 0.000 0.454 37 V N 4.324 124.275 119.914 0.061 0.000 2.599 37 V HA 0.288 4.408 4.120 0.000 0.000 0.300 37 V C 1.011 177.124 176.094 0.032 0.000 1.034 37 V CA 1.803 64.134 62.300 0.052 0.000 1.115 37 V CB 0.307 32.169 31.823 0.065 0.000 0.934 37 V HN 1.102 nan 8.190 nan 0.000 0.485 38 G N 3.854 112.665 108.800 0.019 0.000 2.232 38 G HA2 0.017 3.977 3.960 0.000 0.000 0.226 38 G HA3 0.017 3.977 3.960 0.000 0.000 0.226 38 G C 1.376 176.274 174.900 -0.003 0.000 0.996 38 G CA 0.625 45.729 45.100 0.007 0.000 0.626 38 G HN 2.325 nan 8.290 nan 0.000 0.509 39 G N -0.839 107.960 108.800 -0.002 0.000 2.278 39 G HA2 -0.157 3.803 3.960 0.000 0.000 0.210 39 G HA3 -0.157 3.803 3.960 0.000 0.000 0.210 39 G C 0.190 175.083 174.900 -0.012 0.000 1.000 39 G CA 0.826 45.917 45.100 -0.014 0.000 0.635 39 G HN 0.901 nan 8.290 nan 0.000 0.495 40 E N 0.434 120.635 120.200 0.001 0.000 2.425 40 E HA 0.572 4.922 4.350 0.000 0.000 0.258 40 E C 0.697 177.304 176.600 0.012 0.000 1.151 40 E CA 0.175 56.578 56.400 0.005 0.000 0.958 40 E CB 0.642 30.350 29.700 0.014 0.000 0.968 40 E HN 0.525 nan 8.360 nan 0.000 0.451 41 L N 1.000 122.223 121.223 0.000 0.000 2.323 41 L HA 0.541 4.881 4.340 0.000 0.000 0.265 41 L C -0.210 176.674 176.870 0.022 0.000 1.012 41 L CA -1.105 53.712 54.840 -0.038 0.000 0.820 41 L CB 1.004 42.998 42.059 -0.108 0.000 1.334 41 L HN 0.425 nan 8.230 nan 0.000 0.427 42 F N -1.916 117.964 119.950 -0.116 0.000 2.579 42 F HA 0.705 5.232 4.527 0.000 0.000 0.324 42 F C 0.564 176.255 175.800 -0.183 0.000 1.058 42 F CA -0.503 57.405 58.000 -0.154 0.000 0.944 42 F CB 1.457 40.334 39.000 -0.205 0.000 1.245 42 F HN 0.469 nan 8.300 nan 0.000 0.477 43 T N -3.405 111.171 114.554 0.036 0.000 2.959 43 T HA 0.175 4.525 4.350 0.000 0.000 0.254 43 T C -0.298 174.463 174.700 0.100 0.000 1.003 43 T CA 0.257 62.355 62.100 -0.004 0.000 0.950 43 T CB -0.313 68.577 68.868 0.038 0.000 1.090 43 T HN 0.602 nan 8.240 nan 0.000 0.503 44 D N 0.563 121.053 120.400 0.150 0.000 2.313 44 D HA 0.267 4.907 4.640 0.000 0.000 0.239 44 D C -0.400 176.005 176.300 0.176 0.000 1.142 44 D CA -0.698 53.399 54.000 0.163 0.000 0.847 44 D CB 0.554 41.409 40.800 0.093 0.000 1.082 44 D HN 0.268 nan 8.370 nan 0.000 0.480 45 Y N 1.529 121.977 120.300 0.247 0.000 2.468 45 Y HA 0.055 4.605 4.550 0.000 0.000 0.268 45 Y C 2.290 178.316 175.900 0.209 0.000 1.177 45 Y CA -0.013 58.257 58.100 0.284 0.000 1.265 45 Y CB 0.271 38.847 38.460 0.193 0.000 1.103 45 Y HN 0.453 nan 8.280 nan 0.000 0.522 46 S N -1.391 114.468 115.700 0.265 0.000 2.481 46 S HA -0.036 4.434 4.470 0.000 0.000 0.231 46 S C 0.331 175.058 174.600 0.212 0.000 0.996 46 S CA 0.934 59.262 58.200 0.214 0.000 0.942 46 S CB 0.084 63.374 63.200 0.150 0.000 0.768 46 S HN 0.409 nan 8.310 nan 0.000 0.520 47 D N -1.135 119.337 120.400 0.121 0.000 2.692 47 D HA 0.200 4.840 4.640 0.000 0.000 0.290 47 D C -1.508 174.502 176.300 -0.483 0.000 1.281 47 D CA -0.673 53.326 54.000 -0.002 0.000 0.804 47 D CB 0.535 41.369 40.800 0.056 0.000 1.331 47 D HN 0.105 nan 8.370 nan 0.000 0.432 48 H N 1.646 120.077 119.070 -1.064 0.000 2.886 48 H HA 0.164 4.720 4.556 0.000 0.000 0.329 48 H C -1.458 173.355 175.328 -0.858 0.000 1.044 48 H CA -0.891 54.183 56.048 -1.624 0.000 1.456 48 H CB 1.513 30.369 29.762 -1.510 0.000 1.464 48 H HN 0.215 nan 8.280 nan 0.000 0.573 49 P HA -0.203 nan 4.420 nan 0.000 0.218 49 P C -0.015 177.148 177.300 -0.228 0.000 1.146 49 P CA 1.092 63.831 63.100 -0.601 0.000 0.813 49 P CB 0.160 31.401 31.700 -0.766 0.000 0.778 50 R N -1.069 119.448 120.500 0.028 0.000 3.405 50 R HA -0.173 4.167 4.340 0.000 0.000 0.258 50 R C 0.198 176.490 176.300 -0.014 0.000 1.030 50 R CA 0.536 56.670 56.100 0.058 0.000 0.691 50 R CB -2.055 28.237 30.300 -0.013 0.000 1.093 50 R HN 0.258 nan 8.270 nan 0.000 0.448 51 K N 1.384 121.767 120.400 -0.028 0.000 2.263 51 K HA 0.252 4.572 4.320 0.000 0.000 0.272 51 K C -0.685 175.914 176.600 -0.002 0.000 1.033 51 K CA -0.703 55.568 56.287 -0.028 0.000 0.884 51 K CB 0.890 33.362 32.500 -0.045 0.000 1.107 51 K HN 0.128 nan 8.250 nan 0.000 0.460 52 L N 6.561 127.782 121.223 -0.004 0.000 2.385 52 L HA 0.288 4.628 4.340 0.000 0.000 0.285 52 L C -1.147 175.727 176.870 0.005 0.000 1.125 52 L CA -0.153 54.688 54.840 0.002 0.000 0.890 52 L CB 0.413 42.469 42.059 -0.005 0.000 1.251 52 L HN 0.468 nan 8.230 nan 0.000 0.445 53 V N 3.645 123.566 119.914 0.013 0.000 2.530 53 V HA 0.265 4.385 4.120 0.000 0.000 0.282 53 V C 0.691 176.793 176.094 0.014 0.000 1.048 53 V CA -0.274 62.034 62.300 0.013 0.000 0.997 53 V CB 1.279 33.113 31.823 0.018 0.000 0.987 53 V HN 0.839 nan 8.190 nan 0.000 0.477 54 T N 4.234 118.794 114.554 0.010 0.000 2.891 54 T HA 0.506 4.856 4.350 0.000 0.000 0.315 54 T C 0.895 175.601 174.700 0.010 0.000 1.054 54 T CA -0.525 61.581 62.100 0.010 0.000 0.958 54 T CB 0.248 69.120 68.868 0.006 0.000 1.008 54 T HN 0.347 nan 8.240 nan 0.000 0.521 55 L N 2.609 123.841 121.223 0.015 0.000 1.925 55 L HA 0.101 4.441 4.340 0.000 0.000 0.214 55 L C 1.246 178.123 176.870 0.011 0.000 1.091 55 L CA 0.798 55.647 54.840 0.014 0.000 0.768 55 L CB -0.642 41.430 42.059 0.022 0.000 0.887 55 L HN 0.712 nan 8.230 nan 0.000 0.433 56 N N -1.485 117.224 118.700 0.015 0.000 2.384 56 N HA 0.258 4.998 4.740 0.000 0.000 0.301 56 N C -2.298 173.219 175.510 0.012 0.000 1.133 56 N CA -1.755 51.302 53.050 0.012 0.000 0.853 56 N CB 0.870 39.366 38.487 0.015 0.000 1.241 56 N HN -0.206 nan 8.380 nan 0.000 0.502 57 P HA -0.209 nan 4.420 nan 0.000 0.220 57 P C -0.082 177.224 177.300 0.011 0.000 1.142 57 P CA 1.598 64.704 63.100 0.009 0.000 0.801 57 P CB 0.184 31.888 31.700 0.007 0.000 0.764 58 K N -0.596 119.813 120.400 0.015 0.000 3.237 58 K HA 0.422 4.743 4.320 0.000 0.000 0.197 58 K C -1.375 175.239 176.600 0.023 0.000 1.133 58 K CA -0.697 55.601 56.287 0.017 0.000 0.944 58 K CB -0.395 32.115 32.500 0.017 0.000 0.952 58 K HN -0.140 nan 8.250 nan 0.000 0.515 59 L N -0.030 121.206 121.223 0.022 0.000 3.481 59 L HA 0.339 4.679 4.340 0.000 0.000 0.267 59 L C -1.908 174.977 176.870 0.025 0.000 0.972 59 L CA -0.087 54.769 54.840 0.028 0.000 1.150 59 L CB 1.004 43.084 42.059 0.035 0.000 1.902 59 L HN 0.181 nan 8.230 nan 0.000 0.561 60 K N 2.151 122.565 120.400 0.024 0.000 2.352 60 K HA 0.960 5.280 4.320 0.000 0.000 0.240 60 K C -1.208 175.408 176.600 0.027 0.000 1.017 60 K CA -1.036 55.264 56.287 0.021 0.000 0.851 60 K CB 2.270 34.778 32.500 0.014 0.000 1.261 60 K HN 0.486 nan 8.250 nan 0.000 0.451 61 S N -0.640 115.077 115.700 0.028 0.000 2.552 61 S HA 0.222 4.692 4.470 0.000 0.000 0.272 61 S C -0.324 174.302 174.600 0.043 0.000 1.150 61 S CA -0.559 57.663 58.200 0.038 0.000 0.849 61 S CB 1.324 64.553 63.200 0.049 0.000 1.113 61 S HN 0.715 nan 8.310 nan 0.000 0.458 62 T N 0.334 114.922 114.554 0.056 0.000 3.054 62 T HA 0.367 4.717 4.350 0.000 0.000 0.255 62 T C 1.045 175.843 174.700 0.163 0.000 1.035 62 T CA 0.332 62.481 62.100 0.081 0.000 0.941 62 T CB -0.233 68.655 68.868 0.034 0.000 1.026 62 T HN 0.934 nan 8.240 nan 0.000 0.533 63 G N 1.071 109.962 108.800 0.153 0.000 2.321 63 G HA2 0.478 4.438 3.960 0.000 0.000 0.237 63 G HA3 0.478 4.438 3.960 0.000 0.000 0.237 63 G C -0.158 174.842 174.900 0.167 0.000 1.282 63 G CA 0.086 45.309 45.100 0.205 0.000 0.886 63 G HN 0.869 nan 8.290 nan 0.000 0.528 64 A N 0.988 123.926 122.820 0.197 0.000 2.599 64 A HA 1.059 5.379 4.320 0.000 0.000 0.290 64 A C 0.344 178.079 177.584 0.252 0.000 1.101 64 A CA 0.422 52.509 52.037 0.084 0.000 0.674 64 A CB 1.035 19.835 19.000 -0.333 0.000 1.277 64 A HN 2.740 nan 8.150 nan 0.000 0.419 65 G N -0.446 108.559 108.800 0.343 0.000 2.728 65 G HA2 -0.041 3.919 3.960 0.000 0.000 0.294 65 G HA3 -0.041 3.919 3.960 0.000 0.000 0.294 65 G C 0.515 175.446 174.900 0.053 0.000 1.342 65 G CA 0.555 45.848 45.100 0.322 0.000 0.866 65 G HN 1.275 nan 8.290 nan 0.000 0.534 66 R N -0.961 119.410 120.500 -0.215 0.000 2.115 66 R HA 0.026 4.366 4.340 0.000 0.000 0.230 66 R C 1.368 177.263 176.300 -0.675 0.000 1.111 66 R CA 1.971 57.666 56.100 -0.674 0.000 0.976 66 R CB -0.196 29.258 30.300 -1.410 0.000 0.870 66 R HN 0.621 nan 8.270 nan 0.000 0.445 67 Y N 0.820 121.190 120.300 0.116 0.000 2.720 67 Y HA 0.239 4.789 4.550 0.000 0.000 0.277 67 Y C -0.273 175.874 175.900 0.411 0.000 1.144 67 Y CA -0.892 57.324 58.100 0.193 0.000 1.221 67 Y CB 0.523 39.152 38.460 0.282 0.000 1.163 67 Y HN -0.068 nan 8.280 nan 0.000 0.537 68 Q N 1.083 121.085 119.800 0.337 0.000 2.423 68 Q HA -0.220 4.120 4.340 0.000 0.000 0.368 68 Q C -0.792 175.455 176.000 0.412 0.000 1.371 68 Q CA 0.532 56.535 55.803 0.333 0.000 1.106 68 Q CB -0.986 27.918 28.738 0.276 0.000 1.263 68 Q HN 0.518 nan 8.270 nan 0.000 0.325 69 L N 1.243 122.744 121.223 0.464 0.000 2.292 69 L HA 0.361 4.701 4.340 0.000 0.000 0.284 69 L C 0.086 177.242 176.870 0.477 0.000 1.065 69 L CA -0.256 54.883 54.840 0.499 0.000 0.806 69 L CB 0.842 43.277 42.059 0.627 0.000 1.175 69 L HN 0.407 nan 8.230 nan 0.000 0.431 70 L N 3.676 125.149 121.223 0.417 0.000 2.473 70 L HA 0.164 4.504 4.340 0.000 0.000 0.268 70 L C 1.651 178.561 176.870 0.067 0.000 1.215 70 L CA 0.260 55.258 54.840 0.262 0.000 0.823 70 L CB 0.873 43.095 42.059 0.272 0.000 1.099 70 L HN 0.942 nan 8.230 nan 0.000 0.483 71 S N 1.274 116.827 115.700 -0.245 0.000 2.382 71 S HA -0.217 4.253 4.470 0.000 0.000 0.228 71 S C 1.886 176.343 174.600 -0.239 0.000 1.027 71 S CA 1.015 58.900 58.200 -0.525 0.000 0.991 71 S CB -0.351 62.575 63.200 -0.458 0.000 0.823 71 S HN 0.734 nan 8.310 nan 0.000 0.469 72 R N 0.506 120.818 120.500 -0.313 0.000 2.094 72 R HA -0.150 4.190 4.340 0.000 0.000 0.239 72 R C 1.998 178.046 176.300 -0.419 0.000 1.137 72 R CA 2.104 57.911 56.100 -0.489 0.000 0.943 72 R CB -0.528 29.264 30.300 -0.846 0.000 0.850 72 R HN 0.635 nan 8.270 nan 0.000 0.433 73 W N -0.292 121.037 121.300 0.048 0.000 2.467 73 W HA -0.107 4.553 4.660 0.000 0.000 0.275 73 W C 2.271 178.938 176.519 0.247 0.000 1.239 73 W CA -0.086 57.339 57.345 0.132 0.000 1.266 73 W CB -0.500 29.088 29.460 0.214 0.000 1.112 73 W HN 0.317 nan 8.180 nan 0.000 0.576 74 W N 2.273 123.709 121.300 0.227 0.000 2.379 74 W HA -0.204 4.456 4.660 0.000 0.000 0.307 74 W C 1.152 177.748 176.519 0.130 0.000 1.200 74 W CA 1.743 59.217 57.345 0.214 0.000 1.297 74 W CB -0.462 29.009 29.460 0.019 0.000 1.140 74 W HN -0.120 nan 8.180 nan 0.000 0.507 75 D N 0.920 121.199 120.400 -0.202 0.000 2.123 75 D HA -0.184 4.456 4.640 0.000 0.000 0.196 75 D C 2.360 178.490 176.300 -0.284 0.000 0.992 75 D CA 2.099 55.912 54.000 -0.313 0.000 0.833 75 D CB -0.773 39.920 40.800 -0.179 0.000 0.954 75 D HN 0.222 nan 8.370 nan 0.000 0.455 76 A N 0.369 123.078 122.820 -0.186 0.000 1.845 76 A HA -0.202 4.118 4.320 0.000 0.000 0.215 76 A C 2.109 179.537 177.584 -0.259 0.000 1.195 76 A CA 1.214 53.125 52.037 -0.210 0.000 0.616 76 A CB -1.168 17.727 19.000 -0.175 0.000 0.832 76 A HN 0.210 nan 8.150 nan 0.000 0.443 77 Y N 0.667 120.932 120.300 -0.059 0.000 2.293 77 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 77 Y C 2.631 178.391 175.900 -0.235 0.000 1.137 77 Y CA 1.606 59.664 58.100 -0.071 0.000 1.202 77 Y CB -0.330 38.171 38.460 0.068 0.000 0.990 77 Y HN 0.523 nan 8.280 nan 0.000 0.537 78 R N 0.615 120.846 120.500 -0.448 0.000 2.092 78 R HA -0.134 4.206 4.340 0.000 0.000 0.231 78 R C 2.112 178.248 176.300 -0.273 0.000 1.119 78 R CA 1.794 57.523 56.100 -0.617 0.000 0.970 78 R CB -0.445 29.058 30.300 -1.328 0.000 0.864 78 R HN 0.203 nan 8.270 nan 0.000 0.440 79 K N 0.789 121.045 120.400 -0.241 0.000 2.076 79 K HA -0.140 4.180 4.320 0.000 0.000 0.204 79 K C 2.323 178.874 176.600 -0.082 0.000 1.051 79 K CA 1.275 57.480 56.287 -0.138 0.000 0.949 79 K CB 0.010 32.426 32.500 -0.140 0.000 0.726 79 K HN 0.322 nan 8.250 nan 0.000 0.443 80 Q N 0.475 120.228 119.800 -0.080 0.000 2.124 80 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 80 Q C 1.493 177.503 176.000 0.018 0.000 0.977 80 Q CA 1.340 57.123 55.803 -0.033 0.000 0.850 80 Q CB 0.128 28.838 28.738 -0.046 0.000 0.901 80 Q HN 0.380 nan 8.270 nan 0.000 0.429 81 L N -0.760 120.487 121.223 0.040 0.000 2.667 81 L HA 0.312 4.652 4.340 0.000 0.000 0.232 81 L C 0.970 177.864 176.870 0.040 0.000 1.138 81 L CA 0.178 55.055 54.840 0.062 0.000 0.921 81 L CB 0.297 42.422 42.059 0.110 0.000 1.180 81 L HN 0.339 nan 8.230 nan 0.000 0.487 82 G N 1.641 110.447 108.800 0.009 0.000 2.341 82 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 82 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 82 G C 0.161 175.087 174.900 0.042 0.000 1.021 82 G CA 0.015 45.123 45.100 0.015 0.000 0.905 82 G HN 0.302 nan 8.290 nan 0.000 0.508 83 L N -0.278 120.971 121.223 0.044 0.000 2.369 83 L HA 0.213 4.553 4.340 0.000 0.000 0.279 83 L C 1.824 178.796 176.870 0.169 0.000 1.108 83 L CA -0.842 54.076 54.840 0.130 0.000 0.852 83 L CB 0.661 42.836 42.059 0.194 0.000 1.169 83 L HN 0.003 nan 8.230 nan 0.000 0.452 84 K N 2.200 122.706 120.400 0.178 0.000 1.973 84 K HA -0.083 4.237 4.320 0.000 0.000 0.210 84 K C 0.429 177.192 176.600 0.271 0.000 1.045 84 K CA 1.234 57.629 56.287 0.179 0.000 0.937 84 K CB -0.251 32.329 32.500 0.133 0.000 0.721 84 K HN 0.785 nan 8.250 nan 0.000 0.438 85 D N -1.895 118.689 120.400 0.308 0.000 2.588 85 D HA 0.110 4.750 4.640 0.000 0.000 0.268 85 D C -0.240 176.382 176.300 0.537 0.000 1.176 85 D CA -0.719 53.501 54.000 0.367 0.000 1.080 85 D CB 0.092 41.044 40.800 0.253 0.000 1.186 85 D HN -0.033 nan 8.370 nan 0.000 0.619 86 F N 0.424 120.496 119.950 0.204 0.000 2.850 86 F HA 0.288 4.815 4.527 0.000 0.000 0.306 86 F C 0.321 176.222 175.800 0.168 0.000 1.162 86 F CA -0.899 57.086 58.000 -0.026 0.000 1.327 86 F CB -0.499 38.273 39.000 -0.380 0.000 0.953 86 F HN 0.372 nan 8.300 nan 0.000 0.507 87 S N 0.143 115.916 115.700 0.121 0.000 2.587 87 S HA 0.139 4.609 4.470 0.000 0.000 0.260 87 S C -1.567 172.898 174.600 -0.224 0.000 1.353 87 S CA -0.716 57.460 58.200 -0.040 0.000 0.995 87 S CB 0.504 63.664 63.200 -0.068 0.000 0.912 87 S HN 0.101 nan 8.310 nan 0.000 0.568 88 P HA -0.092 nan 4.420 nan 0.000 0.216 88 P C 1.487 178.588 177.300 -0.332 0.000 1.150 88 P CA 1.310 63.921 63.100 -0.815 0.000 0.837 88 P CB 0.016 30.893 31.700 -1.372 0.000 0.786 89 K N -0.298 119.979 120.400 -0.205 0.000 2.063 89 K HA -0.128 4.192 4.320 0.000 0.000 0.208 89 K C 1.940 178.571 176.600 0.052 0.000 1.048 89 K CA 1.887 58.144 56.287 -0.049 0.000 0.928 89 K CB -0.354 32.126 32.500 -0.033 0.000 0.713 89 K HN 0.020 nan 8.250 nan 0.000 0.442 90 S N 0.875 116.620 115.700 0.076 0.000 2.387 90 S HA -0.112 4.358 4.470 0.000 0.000 0.226 90 S C 1.824 176.585 174.600 0.269 0.000 1.026 90 S CA 1.000 59.337 58.200 0.229 0.000 0.972 90 S CB -0.110 63.311 63.200 0.368 0.000 0.814 90 S HN 0.396 nan 8.310 nan 0.000 0.477 91 Q N 0.751 120.621 119.800 0.117 0.000 2.119 91 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 91 Q C 1.411 177.682 176.000 0.452 0.000 0.972 91 Q CA 1.178 57.125 55.803 0.240 0.000 0.847 91 Q CB -0.160 28.656 28.738 0.130 0.000 0.903 91 Q HN 0.438 nan 8.270 nan 0.000 0.433 92 D N 0.576 121.210 120.400 0.389 0.000 2.117 92 D HA -0.104 4.536 4.640 0.000 0.000 0.198 92 D C 1.811 178.199 176.300 0.146 0.000 0.982 92 D CA 1.205 55.383 54.000 0.297 0.000 0.828 92 D CB -0.246 40.694 40.800 0.233 0.000 0.967 92 D HN 0.225 nan 8.370 nan 0.000 0.464 93 A N 0.836 123.750 122.820 0.156 0.000 1.892 93 A HA -0.196 4.124 4.320 0.000 0.000 0.218 93 A C 2.542 180.169 177.584 0.071 0.000 1.188 93 A CA 1.715 53.822 52.037 0.115 0.000 0.631 93 A CB -0.863 18.226 19.000 0.147 0.000 0.822 93 A HN 0.166 nan 8.150 nan 0.000 0.447 94 V N -0.349 119.641 119.914 0.126 0.000 2.358 94 V HA -0.196 3.924 4.120 0.000 0.000 0.246 94 V C 3.052 179.080 176.094 -0.111 0.000 1.047 94 V CA 1.833 64.108 62.300 -0.043 0.000 1.035 94 V CB -1.334 30.619 31.823 0.215 0.000 0.658 94 V HN 0.636 nan 8.190 nan 0.000 0.452 95 A N 0.033 122.893 122.820 0.067 0.000 1.883 95 A HA -0.184 4.136 4.320 0.000 0.000 0.217 95 A C 2.177 179.790 177.584 0.049 0.000 1.186 95 A CA 1.960 54.047 52.037 0.084 0.000 0.624 95 A CB -0.596 18.215 19.000 -0.315 0.000 0.822 95 A HN 0.522 nan 8.150 nan 0.000 0.444 96 L N -1.255 119.957 121.223 -0.018 0.000 2.291 96 L HA -0.127 4.213 4.340 0.000 0.000 0.214 96 L C 2.671 179.524 176.870 -0.029 0.000 1.120 96 L CA 1.186 56.019 54.840 -0.011 0.000 0.799 96 L CB -0.280 41.776 42.059 -0.006 0.000 0.925 96 L HN 0.428 nan 8.230 nan 0.000 0.446 97 Q N 0.155 119.904 119.800 -0.084 0.000 2.137 97 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 97 Q C 2.176 178.118 176.000 -0.097 0.000 0.960 97 Q CA 1.477 57.224 55.803 -0.092 0.000 0.847 97 Q CB 0.062 28.703 28.738 -0.163 0.000 0.915 97 Q HN 0.468 nan 8.270 nan 0.000 0.448 98 Q N -0.468 119.219 119.800 -0.188 0.000 2.123 98 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 98 Q C 2.080 178.050 176.000 -0.051 0.000 0.966 98 Q CA 1.258 56.975 55.803 -0.143 0.000 0.845 98 Q CB -0.003 28.572 28.738 -0.273 0.000 0.907 98 Q HN 0.430 nan 8.270 nan 0.000 0.439 99 I N 1.049 121.632 120.570 0.023 0.000 2.226 99 I HA -0.286 3.884 4.170 0.000 0.000 0.245 99 I C 2.555 178.658 176.117 -0.023 0.000 1.100 99 I CA 1.175 62.501 61.300 0.044 0.000 1.374 99 I CB -0.246 37.781 38.000 0.046 0.000 1.057 99 I HN 0.166 nan 8.210 nan 0.000 0.413 100 K N 1.331 121.717 120.400 -0.023 0.000 2.025 100 K HA -0.192 4.128 4.320 0.000 0.000 0.207 100 K C 1.924 178.517 176.600 -0.012 0.000 1.049 100 K CA 1.474 57.748 56.287 -0.022 0.000 0.933 100 K CB -0.015 32.480 32.500 -0.008 0.000 0.714 100 K HN 0.286 nan 8.250 nan 0.000 0.438 101 E N -0.070 120.130 120.200 -0.001 0.000 2.209 101 E HA -0.148 4.202 4.350 0.000 0.000 0.196 101 E C 1.761 178.354 176.600 -0.012 0.000 0.993 101 E CA 0.665 57.068 56.400 0.005 0.000 0.819 101 E CB 0.159 29.876 29.700 0.028 0.000 0.745 101 E HN 0.162 nan 8.360 nan 0.000 0.477 102 R N -0.443 120.044 120.500 -0.021 0.000 2.299 102 R HA 0.039 4.379 4.340 0.000 0.000 0.197 102 R C 1.177 177.464 176.300 -0.023 0.000 0.971 102 R CA 0.700 56.788 56.100 -0.021 0.000 1.030 102 R CB -0.205 30.090 30.300 -0.009 0.000 0.932 102 R HN 0.277 nan 8.270 nan 0.000 0.477 103 G N 0.412 109.196 108.800 -0.028 0.000 2.198 103 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 103 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 103 G C 0.734 175.602 174.900 -0.053 0.000 1.025 103 G CA 0.505 45.585 45.100 -0.033 0.000 0.769 103 G HN 0.477 nan 8.290 nan 0.000 0.507 104 A N -0.835 121.938 122.820 -0.077 0.000 2.267 104 A HA 0.603 4.923 4.320 0.000 0.000 0.213 104 A C 2.247 179.724 177.584 -0.178 0.000 1.192 104 A CA 0.976 52.935 52.037 -0.131 0.000 0.851 104 A CB -0.054 18.846 19.000 -0.166 0.000 0.881 104 A HN 0.554 nan 8.150 nan 0.000 0.494 105 L N -0.085 121.059 121.223 -0.131 0.000 2.012 105 L HA -0.148 4.192 4.340 0.000 0.000 0.210 105 L C -0.497 176.313 176.870 -0.099 0.000 1.073 105 L CA 1.786 56.554 54.840 -0.121 0.000 0.748 105 L CB -1.429 40.587 42.059 -0.072 0.000 0.891 105 L HN 0.235 nan 8.230 nan 0.000 0.431 106 P HA -0.159 nan 4.420 nan 0.000 0.217 106 P C 1.804 179.067 177.300 -0.062 0.000 1.150 106 P CA 1.449 64.517 63.100 -0.054 0.000 0.832 106 P CB 0.018 31.693 31.700 -0.041 0.000 0.787 107 M N -1.618 117.930 119.600 -0.086 0.000 2.117 107 M HA -0.127 4.353 4.480 0.000 0.000 0.262 107 M C 2.058 178.290 176.300 -0.113 0.000 1.065 107 M CA 1.813 57.056 55.300 -0.093 0.000 1.114 107 M CB -0.891 31.644 32.600 -0.109 0.000 1.361 107 M HN -0.099 nan 8.290 nan 0.000 0.408 108 I N 0.154 120.622 120.570 -0.170 0.000 2.252 108 I HA -0.267 3.903 4.170 0.000 0.000 0.245 108 I C 1.831 177.936 176.117 -0.020 0.000 1.102 108 I CA 1.047 62.253 61.300 -0.157 0.000 1.385 108 I CB -0.655 37.180 38.000 -0.275 0.000 1.064 108 I HN 0.237 nan 8.210 nan 0.000 0.414 109 D N 1.163 121.546 120.400 -0.027 0.000 2.144 109 D HA -0.177 4.463 4.640 0.000 0.000 0.199 109 D C 2.111 178.422 176.300 0.019 0.000 0.984 109 D CA 1.216 55.220 54.000 0.007 0.000 0.834 109 D CB -0.219 40.576 40.800 -0.008 0.000 0.955 109 D HN 0.498 nan 8.370 nan 0.000 0.465 110 R N -0.621 119.879 120.500 0.000 0.000 2.317 110 R HA 0.268 4.608 4.340 0.000 0.000 0.208 110 R C 1.272 177.581 176.300 0.014 0.000 0.914 110 R CA 0.782 56.885 56.100 0.006 0.000 1.060 110 R CB 0.132 30.428 30.300 -0.007 0.000 1.015 110 R HN 0.074 nan 8.270 nan 0.000 0.498 111 G N 0.956 109.769 108.800 0.021 0.000 2.175 111 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 111 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 111 G C -0.464 174.418 174.900 -0.030 0.000 0.982 111 G CA 0.126 45.242 45.100 0.027 0.000 0.641 111 G HN 0.429 nan 8.290 nan 0.000 0.527 112 D N 1.608 121.979 120.400 -0.047 0.000 2.688 112 D HA 0.266 4.906 4.640 0.000 0.000 0.228 112 D C 1.951 178.197 176.300 -0.089 0.000 1.116 112 D CA -0.427 53.540 54.000 -0.055 0.000 1.023 112 D CB 0.117 40.893 40.800 -0.041 0.000 1.100 112 D HN 0.219 nan 8.370 nan 0.000 0.487 113 I N 0.240 120.727 120.570 -0.138 0.000 2.315 113 I HA -0.178 3.992 4.170 0.000 0.000 0.248 113 I C 2.276 178.356 176.117 -0.063 0.000 1.117 113 I CA 0.805 61.994 61.300 -0.185 0.000 1.404 113 I CB -0.530 37.184 38.000 -0.477 0.000 1.071 113 I HN 0.127 nan 8.210 nan 0.000 0.419 114 R N 0.514 120.983 120.500 -0.053 0.000 2.096 114 R HA -0.187 4.153 4.340 0.000 0.000 0.235 114 R C 2.228 178.534 176.300 0.009 0.000 1.127 114 R CA 1.211 57.303 56.100 -0.013 0.000 0.968 114 R CB -0.340 29.953 30.300 -0.013 0.000 0.861 114 R HN 0.476 nan 8.270 nan 0.000 0.440 115 Q N 0.264 120.060 119.800 -0.008 0.000 2.167 115 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 115 Q C 1.921 177.923 176.000 0.003 0.000 0.970 115 Q CA 1.356 57.156 55.803 -0.005 0.000 0.855 115 Q CB 0.053 28.779 28.738 -0.021 0.000 0.911 115 Q HN 0.358 nan 8.270 nan 0.000 0.438 116 A N 0.552 123.368 122.820 -0.006 0.000 1.897 116 A HA -0.112 4.208 4.320 0.000 0.000 0.215 116 A C 1.920 179.604 177.584 0.168 0.000 1.181 116 A CA 0.938 52.959 52.037 -0.025 0.000 0.620 116 A CB -0.477 18.393 19.000 -0.217 0.000 0.821 116 A HN 0.434 nan 8.150 nan 0.000 0.443 117 I N -0.306 120.413 120.570 0.249 0.000 2.226 117 I HA -0.208 3.962 4.170 0.000 0.000 0.245 117 I C 2.151 178.375 176.117 0.179 0.000 1.100 117 I CA 1.645 63.103 61.300 0.263 0.000 1.374 117 I CB -0.293 37.787 38.000 0.133 0.000 1.057 117 I HN 0.258 nan 8.210 nan 0.000 0.413 118 D N 0.667 121.132 120.400 0.109 0.000 2.219 118 D HA -0.174 4.466 4.640 0.000 0.000 0.205 118 D C 2.213 178.557 176.300 0.074 0.000 0.970 118 D CA 1.012 55.058 54.000 0.076 0.000 0.851 118 D CB 0.095 40.920 40.800 0.042 0.000 0.943 118 D HN -0.004 nan 8.370 nan 0.000 0.488 119 R N -0.695 119.851 120.500 0.076 0.000 2.119 119 R HA 0.102 4.442 4.340 0.000 0.000 0.222 119 R C 1.852 178.206 176.300 0.090 0.000 1.088 119 R CA 0.811 56.944 56.100 0.055 0.000 0.984 119 R CB -0.443 29.870 30.300 0.021 0.000 0.884 119 R HN 0.173 nan 8.270 nan 0.000 0.447 120 C N 0.447 119.855 119.300 0.180 0.000 2.673 120 C HA 0.175 4.635 4.460 0.000 0.000 0.274 120 C C 2.356 177.516 174.990 0.283 0.000 1.276 120 C CA 0.313 59.499 59.018 0.279 0.000 1.701 120 C CB -1.099 26.980 27.740 0.565 0.000 1.836 120 C HN 0.625 nan 8.230 nan 0.000 0.596 121 S N 3.436 119.256 115.700 0.200 0.000 2.370 121 S HA -0.228 4.242 4.470 0.000 0.000 0.226 121 S C 1.709 176.422 174.600 0.189 0.000 1.033 121 S CA 1.975 60.289 58.200 0.189 0.000 1.011 121 S CB -0.700 62.567 63.200 0.111 0.000 0.852 121 S HN 0.808 nan 8.310 nan 0.000 0.457 122 N N 1.701 120.468 118.700 0.111 0.000 2.520 122 N HA -0.059 4.681 4.740 0.000 0.000 0.185 122 N C 1.466 177.049 175.510 0.122 0.000 1.068 122 N CA 0.814 53.942 53.050 0.131 0.000 0.911 122 N CB -0.377 38.127 38.487 0.029 0.000 0.961 122 N HN 0.420 nan 8.380 nan 0.000 0.446 123 I N -0.686 119.847 120.570 -0.062 0.000 2.429 123 I HA 0.083 4.253 4.170 0.000 0.000 0.247 123 I C 0.657 176.435 176.117 -0.565 0.000 1.099 123 I CA 0.293 61.301 61.300 -0.486 0.000 1.422 123 I CB -0.686 36.765 38.000 -0.914 0.000 1.112 123 I HN 0.110 nan 8.210 nan 0.000 0.430 124 W N 0.761 122.131 121.300 0.117 0.000 2.475 124 W HA 0.482 5.142 4.660 0.000 0.000 0.317 124 W C 1.005 177.627 176.519 0.171 0.000 1.046 124 W CA -0.779 56.629 57.345 0.105 0.000 1.215 124 W CB 1.403 30.926 29.460 0.106 0.000 1.335 124 W HN -0.022 nan 8.180 nan 0.000 0.471 125 A N 2.082 125.093 122.820 0.317 0.000 2.015 125 A HA -0.164 4.156 4.320 0.000 0.000 0.219 125 A C 1.964 179.725 177.584 0.296 0.000 1.163 125 A CA 2.017 54.269 52.037 0.358 0.000 0.646 125 A CB -0.542 18.583 19.000 0.208 0.000 0.806 125 A HN 0.533 nan 8.150 nan 0.000 0.448 126 S N -0.807 115.068 115.700 0.293 0.000 2.607 126 S HA 0.264 4.734 4.470 0.000 0.000 0.224 126 S C 0.435 175.190 174.600 0.257 0.000 0.969 126 S CA -0.163 58.209 58.200 0.287 0.000 0.927 126 S CB -0.578 62.816 63.200 0.324 0.000 0.772 126 S HN 0.362 nan 8.310 nan 0.000 0.533 127 L N 2.711 124.073 121.223 0.231 0.000 2.325 127 L HA 0.463 4.803 4.340 0.000 0.000 0.279 127 L C -2.338 174.605 176.870 0.121 0.000 1.054 127 L CA -2.846 52.100 54.840 0.178 0.000 0.804 127 L CB 1.103 43.292 42.059 0.217 0.000 1.200 127 L HN -0.041 nan 8.230 nan 0.000 0.436 128 P HA 0.022 nan 4.420 nan 0.000 0.261 128 P C 0.645 177.967 177.300 0.036 0.000 1.203 128 P CA 0.681 63.800 63.100 0.032 0.000 0.767 128 P CB 0.903 32.618 31.700 0.025 0.000 0.785 129 G N 3.156 111.964 108.800 0.014 0.000 2.179 129 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 129 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 129 G C 1.040 175.929 174.900 -0.019 0.000 0.990 129 G CA 0.346 45.445 45.100 -0.002 0.000 0.646 129 G HN 0.636 nan 8.290 nan 0.000 0.517 130 A N 0.348 123.177 122.820 0.016 0.000 1.865 130 A HA 0.394 4.714 4.320 0.000 0.000 0.217 130 A C 2.987 180.396 177.584 -0.292 0.000 1.191 130 A CA 2.934 54.967 52.037 -0.007 0.000 0.623 130 A CB -0.893 18.254 19.000 0.246 0.000 0.826 130 A HN 2.538 nan 8.150 nan 0.000 0.444 131 G N -3.181 105.509 108.800 -0.184 0.000 2.160 131 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 131 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 131 G C 0.239 174.962 174.900 -0.295 0.000 1.022 131 G CA 0.554 45.518 45.100 -0.228 0.000 0.741 131 G HN 0.621 nan 8.290 nan 0.000 0.508 132 Y N -0.122 120.201 120.300 0.039 0.000 2.485 132 Y HA 0.364 4.914 4.550 0.000 0.000 0.260 132 Y C 2.236 178.165 175.900 0.049 0.000 1.173 132 Y CA 0.402 58.531 58.100 0.049 0.000 1.252 132 Y CB 0.748 39.247 38.460 0.065 0.000 1.123 132 Y HN 0.830 nan 8.280 nan 0.000 0.524 133 G N -0.131 108.748 108.800 0.131 0.000 2.189 133 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 133 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 133 G C 0.472 175.442 174.900 0.117 0.000 0.975 133 G CA 0.129 45.290 45.100 0.100 0.000 0.644 133 G HN 0.270 nan 8.290 nan 0.000 0.537 134 Q N -1.020 118.874 119.800 0.157 0.000 2.308 134 Q HA 0.510 4.850 4.340 0.000 0.000 0.207 134 Q C 0.270 176.360 176.000 0.151 0.000 1.035 134 Q CA -0.907 54.992 55.803 0.162 0.000 1.008 134 Q CB 0.352 29.202 28.738 0.186 0.000 1.168 134 Q HN 0.405 nan 8.270 nan 0.000 0.565 135 F N 1.547 121.506 119.950 0.016 0.000 2.494 135 F HA 0.051 4.578 4.527 0.000 0.000 0.369 135 F C -0.110 175.665 175.800 -0.041 0.000 1.098 135 F CA 0.107 58.080 58.000 -0.045 0.000 1.154 135 F CB 0.318 39.251 39.000 -0.112 0.000 1.103 135 F HN 0.266 nan 8.300 nan 0.000 0.549 136 E N 6.005 125.860 120.200 -0.574 0.000 2.146 136 E HA 0.137 4.487 4.350 0.000 0.000 0.282 136 E C -0.353 175.820 176.600 -0.711 0.000 0.989 136 E CA -0.693 55.456 56.400 -0.418 0.000 0.799 136 E CB 0.677 30.278 29.700 -0.166 0.000 1.088 136 E HN 0.609 nan 8.360 nan 0.000 0.397 137 H N 1.814 120.628 119.070 -0.427 0.000 2.757 137 H HA 0.053 4.609 4.556 0.000 0.000 0.370 137 H C 0.284 175.550 175.328 -0.104 0.000 1.172 137 H CA 0.200 56.105 56.048 -0.237 0.000 1.426 137 H CB 0.911 30.701 29.762 0.047 0.000 1.438 137 H HN 0.230 nan 8.280 nan 0.000 0.612 138 K N 0.499 120.960 120.400 0.102 0.000 2.237 138 K HA 0.199 4.519 4.320 0.000 0.000 0.270 138 K C 0.700 177.362 176.600 0.104 0.000 1.015 138 K CA 0.256 56.587 56.287 0.073 0.000 0.949 138 K CB 0.785 33.331 32.500 0.077 0.000 0.976 138 K HN 0.630 nan 8.250 nan 0.000 0.472 139 A N 3.158 126.014 122.820 0.059 0.000 1.883 139 A HA -0.186 4.134 4.320 0.000 0.000 0.217 139 A C 1.406 179.014 177.584 0.040 0.000 1.186 139 A CA 2.241 54.306 52.037 0.046 0.000 0.624 139 A CB -0.932 18.084 19.000 0.027 0.000 0.822 139 A HN 0.941 nan 8.150 nan 0.000 0.444 140 D N 0.071 120.495 120.400 0.039 0.000 2.149 140 D HA -0.148 4.492 4.640 0.000 0.000 0.198 140 D C 2.386 178.702 176.300 0.027 0.000 0.990 140 D CA 1.815 55.833 54.000 0.029 0.000 0.839 140 D CB -0.149 40.670 40.800 0.030 0.000 0.948 140 D HN 0.616 nan 8.370 nan 0.000 0.460 141 S N 0.095 115.836 115.700 0.068 0.000 2.368 141 S HA -0.088 4.382 4.470 0.000 0.000 0.224 141 S C 2.029 176.590 174.600 -0.066 0.000 1.029 141 S CA 0.478 58.716 58.200 0.063 0.000 0.988 141 S CB -0.628 62.730 63.200 0.264 0.000 0.838 141 S HN 0.226 nan 8.310 nan 0.000 0.462 142 L N 0.798 122.032 121.223 0.019 0.000 2.056 142 L HA -0.045 4.295 4.340 0.000 0.000 0.207 142 L C 2.573 179.390 176.870 -0.088 0.000 1.078 142 L CA 0.826 55.635 54.840 -0.052 0.000 0.749 142 L CB -0.610 41.455 42.059 0.009 0.000 0.901 142 L HN 0.279 nan 8.230 nan 0.000 0.433 143 I N 0.376 120.920 120.570 -0.044 0.000 2.208 143 I HA -0.279 3.891 4.170 0.000 0.000 0.245 143 I C 2.856 178.995 176.117 0.037 0.000 1.097 143 I CA 1.690 62.986 61.300 -0.006 0.000 1.363 143 I CB -1.624 36.369 38.000 -0.011 0.000 1.051 143 I HN 0.195 nan 8.210 nan 0.000 0.413 144 A N 0.708 123.503 122.820 -0.042 0.000 1.865 144 A HA -0.263 4.057 4.320 0.000 0.000 0.217 144 A C 2.364 179.867 177.584 -0.136 0.000 1.191 144 A CA 2.099 54.092 52.037 -0.073 0.000 0.623 144 A CB -0.586 18.354 19.000 -0.100 0.000 0.826 144 A HN 0.239 nan 8.150 nan 0.000 0.444 145 K N -0.912 119.321 120.400 -0.278 0.000 2.063 145 K HA -0.131 4.189 4.320 0.000 0.000 0.208 145 K C 1.570 178.048 176.600 -0.203 0.000 1.048 145 K CA 1.604 57.650 56.287 -0.401 0.000 0.928 145 K CB -0.653 31.366 32.500 -0.803 0.000 0.713 145 K HN 0.458 nan 8.250 nan 0.000 0.442 146 F N 1.390 121.199 119.950 -0.235 0.000 2.069 146 F HA -0.222 4.305 4.527 0.000 0.000 0.298 146 F C 1.659 177.399 175.800 -0.100 0.000 1.113 146 F CA 1.816 59.728 58.000 -0.146 0.000 1.214 146 F CB -0.119 38.821 39.000 -0.100 0.000 0.978 146 F HN -0.061 nan 8.300 nan 0.000 0.474 147 K N 0.149 120.544 120.400 -0.008 0.000 2.103 147 K HA -0.228 4.092 4.320 0.000 0.000 0.207 147 K C 1.771 178.271 176.600 -0.166 0.000 1.048 147 K CA 1.866 58.099 56.287 -0.089 0.000 0.930 147 K CB -0.476 32.031 32.500 0.011 0.000 0.716 147 K HN 0.596 nan 8.250 nan 0.000 0.444 148 E N 0.086 120.193 120.200 -0.156 0.000 2.502 148 E HA 0.014 4.364 4.350 0.000 0.000 0.194 148 E C 1.200 177.697 176.600 -0.173 0.000 1.062 148 E CA 0.457 56.767 56.400 -0.149 0.000 0.867 148 E CB 0.248 29.866 29.700 -0.137 0.000 0.888 148 E HN 0.201 nan 8.360 nan 0.000 0.510 149 A N 0.931 123.607 122.820 -0.239 0.000 2.267 149 A HA 0.473 4.793 4.320 0.000 0.000 0.213 149 A C 1.801 179.229 177.584 -0.260 0.000 1.192 149 A CA 0.455 52.349 52.037 -0.238 0.000 0.851 149 A CB 0.091 18.927 19.000 -0.273 0.000 0.881 149 A HN 0.479 nan 8.150 nan 0.000 0.494 150 G N -1.795 106.835 108.800 -0.283 0.000 2.231 150 G HA2 -0.006 3.954 3.960 0.000 0.000 0.206 150 G HA3 -0.006 3.954 3.960 0.000 0.000 0.206 150 G C 0.783 175.501 174.900 -0.302 0.000 0.996 150 G CA 0.087 45.046 45.100 -0.235 0.000 0.645 150 G HN 1.304 nan 8.290 nan 0.000 0.498 151 G N -0.371 108.067 108.800 -0.604 0.000 2.606 151 G HA2 0.530 4.490 3.960 0.000 0.000 0.252 151 G HA3 0.530 4.490 3.960 0.000 0.000 0.252 151 G C -0.157 174.636 174.900 -0.178 0.000 1.206 151 G CA 0.935 45.625 45.100 -0.685 0.000 0.861 151 G HN 0.580 nan 8.290 nan 0.000 0.561 152 T N -0.402 114.238 114.554 0.143 0.000 2.863 152 T HA 0.561 4.911 4.350 0.000 0.000 0.285 152 T C 0.115 174.996 174.700 0.301 0.000 1.009 152 T CA -0.348 61.859 62.100 0.179 0.000 0.989 152 T CB 1.858 70.779 68.868 0.088 0.000 1.004 152 T HN 0.372 nan 8.240 nan 0.000 0.455 153 V N 2.111 122.140 119.914 0.191 0.000 3.285 153 V HA 0.751 4.871 4.120 0.000 0.000 0.302 153 V C 0.543 176.673 176.094 0.059 0.000 1.247 153 V CA -1.157 61.213 62.300 0.116 0.000 1.035 153 V CB 1.292 33.169 31.823 0.089 0.000 1.223 153 V HN 1.049 nan 8.190 nan 0.000 0.475 154 R N 0.000 120.517 120.500 0.028 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.110 56.100 0.017 0.000 0.921 154 R CB 0.000 30.312 30.300 0.020 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535