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 1d9k_1_H DATA FIRST_RESID 2 DATA SEQUENCE GSERHFVHQF QPFcYFTNGT QRIRLVIRYI YNREEYVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NKQXXYLERT RAELDTVcRH NYKTETPTSL RRLEQPSVVI DATA SEQUENCE SLSRTEALNH HNTLVcSVTD FYPAKIKVRW FRNGQEETVG VSSTQLIRNG DATA SEQUENCE DWTFQVLVML EMTPRRGEVY TcHVEHPSLK SPITVEWRA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.938 174.900 0.063 0.000 0.946 2 G CA 0.000 45.151 45.100 0.084 0.000 0.502 3 S N 0.707 116.445 115.700 0.063 0.000 2.514 3 S HA 0.352 4.822 4.470 0.000 0.000 0.193 3 S C 0.057 174.663 174.600 0.010 0.000 0.790 3 S CA 0.830 59.050 58.200 0.034 0.000 0.958 3 S CB -0.207 63.006 63.200 0.022 0.000 1.696 3 S HN 0.571 nan 8.310 nan 0.000 0.514 4 E N 1.149 121.344 120.200 -0.008 0.000 3.863 4 E HA 0.563 4.913 4.350 0.000 0.000 0.197 4 E C 0.103 176.653 176.600 -0.083 0.000 1.299 4 E CA -0.376 55.987 56.400 -0.061 0.000 1.522 4 E CB 0.441 30.068 29.700 -0.123 0.000 1.732 4 E HN 0.195 nan 8.360 nan 0.000 0.560 5 R N -0.075 120.302 120.500 -0.205 0.000 6.002 5 R HA 0.193 4.533 4.340 0.000 0.000 0.245 5 R C -1.972 173.912 176.300 -0.695 0.000 0.923 5 R CA -0.281 55.669 56.100 -0.250 0.000 1.578 5 R CB 0.395 30.621 30.300 -0.123 0.000 1.179 5 R HN 0.279 nan 8.270 nan 0.000 0.755 6 H N 3.398 122.192 119.070 -0.460 0.000 2.569 6 H HA 0.533 5.089 4.556 0.000 0.000 0.357 6 H C -0.867 174.223 175.328 -0.397 0.000 1.153 6 H CA -0.361 55.376 56.048 -0.520 0.000 1.193 6 H CB 1.487 31.140 29.762 -0.182 0.000 1.602 6 H HN 0.223 nan 8.280 nan 0.000 0.523 7 F N 1.062 121.142 119.950 0.217 0.000 2.529 7 F HA 0.366 4.893 4.527 0.000 0.000 0.320 7 F C -0.066 175.852 175.800 0.197 0.000 1.118 7 F CA -1.007 57.132 58.000 0.232 0.000 0.915 7 F CB 1.296 40.416 39.000 0.200 0.000 1.161 7 F HN 0.099 nan 8.300 nan 0.000 0.445 8 V N 0.576 120.728 119.914 0.398 0.000 2.815 8 V HA 0.591 4.711 4.120 0.000 0.000 0.314 8 V C -0.859 175.407 176.094 0.287 0.000 1.064 8 V CA -0.656 61.812 62.300 0.282 0.000 0.952 8 V CB 2.099 34.053 31.823 0.218 0.000 1.020 8 V HN 0.892 nan 8.190 nan 0.000 0.439 9 H N 2.457 121.619 119.070 0.153 0.000 2.667 9 H HA 0.548 5.104 4.556 0.000 0.000 0.353 9 H C -1.371 174.062 175.328 0.175 0.000 1.072 9 H CA -0.479 55.664 56.048 0.158 0.000 1.214 9 H CB 2.331 32.150 29.762 0.095 0.000 1.600 9 H HN 0.850 nan 8.280 nan 0.000 0.527 10 Q N 3.583 123.326 119.800 -0.094 0.000 2.337 10 Q HA 0.271 4.611 4.340 0.000 0.000 0.266 10 Q C -1.325 174.716 176.000 0.069 0.000 1.023 10 Q CA -0.977 54.861 55.803 0.059 0.000 0.829 10 Q CB 2.706 31.472 28.738 0.047 0.000 1.306 10 Q HN 0.386 nan 8.270 nan 0.000 0.449 11 F N 2.867 122.779 119.950 -0.063 0.000 2.366 11 F HA 0.270 4.797 4.527 0.000 0.000 0.366 11 F C -0.881 174.758 175.800 -0.270 0.000 1.096 11 F CA -0.546 57.320 58.000 -0.222 0.000 1.060 11 F CB 0.967 39.866 39.000 -0.168 0.000 1.282 11 F HN 0.373 nan 8.300 nan 0.000 0.450 12 Q N 8.200 127.607 119.800 -0.654 0.000 2.431 12 Q HA 0.323 4.663 4.340 0.000 0.000 0.249 12 Q C -2.681 172.681 176.000 -1.064 0.000 1.025 12 Q CA -1.900 53.449 55.803 -0.757 0.000 0.835 12 Q CB 1.587 30.162 28.738 -0.271 0.000 1.207 12 Q HN 0.368 nan 8.270 nan 0.000 0.490 13 P HA 0.335 nan 4.420 nan 0.000 0.297 13 P C -1.118 175.656 177.300 -0.875 0.000 1.342 13 P CA -0.446 62.111 63.100 -0.905 0.000 0.801 13 P CB 0.293 31.540 31.700 -0.755 0.000 0.920 14 F N 2.496 122.242 119.950 -0.341 0.000 2.427 14 F HA 0.326 4.853 4.527 0.000 0.000 0.348 14 F C 0.368 175.833 175.800 -0.559 0.000 1.125 14 F CA -0.575 57.155 58.000 -0.451 0.000 0.989 14 F CB 1.105 39.738 39.000 -0.611 0.000 1.165 14 F HN 0.212 nan 8.300 nan 0.000 0.442 15 c N 3.725 122.162 118.600 -0.271 0.000 2.319 15 c HA 0.557 5.127 4.570 0.000 0.000 0.335 15 c C -0.876 172.952 174.090 -0.437 0.000 1.274 15 c CA -0.708 55.399 56.329 -0.371 0.000 1.806 15 c CB -0.249 42.162 42.510 -0.165 0.000 2.329 15 c HN 0.531 nan 8.230 nan 0.000 0.524 16 Y N 2.568 122.531 120.300 -0.561 0.000 2.331 16 Y HA 0.469 5.019 4.550 0.000 0.000 0.334 16 Y C -0.256 175.253 175.900 -0.651 0.000 0.960 16 Y CA -1.426 56.411 58.100 -0.438 0.000 1.130 16 Y CB 0.672 39.005 38.460 -0.212 0.000 1.164 16 Y HN 0.591 nan 8.280 nan 0.000 0.458 17 F N 1.512 121.492 119.950 0.050 0.000 2.334 17 F HA 0.257 4.784 4.527 0.000 0.000 0.343 17 F C 0.465 176.213 175.800 -0.087 0.000 1.136 17 F CA -1.024 56.899 58.000 -0.129 0.000 1.237 17 F CB 0.322 39.072 39.000 -0.416 0.000 1.525 17 F HN 0.258 nan 8.300 nan 0.000 0.528 18 T N 0.663 115.240 114.554 0.038 0.000 3.121 18 T HA 0.055 4.405 4.350 0.000 0.000 0.256 18 T C 0.209 174.926 174.700 0.029 0.000 0.942 18 T CA -0.216 61.889 62.100 0.009 0.000 1.158 18 T CB -0.592 68.258 68.868 -0.030 0.000 0.963 18 T HN 0.561 nan 8.240 nan 0.000 0.660 19 N N 1.957 120.688 118.700 0.052 0.000 2.696 19 N HA -0.098 4.642 4.740 0.000 0.000 0.271 19 N C 0.571 176.123 175.510 0.070 0.000 1.214 19 N CA 1.386 54.470 53.050 0.056 0.000 0.648 19 N CB -1.289 37.219 38.487 0.035 0.000 0.936 19 N HN 1.321 nan 8.380 nan 0.000 0.554 20 G N 2.039 110.895 108.800 0.093 0.000 2.606 20 G HA2 -0.316 3.644 3.960 0.000 0.000 0.285 20 G HA3 -0.316 3.644 3.960 0.000 0.000 0.285 20 G C 1.029 175.924 174.900 -0.008 0.000 1.311 20 G CA 1.124 46.279 45.100 0.092 0.000 0.922 20 G HN 1.908 nan 8.290 nan 0.000 0.559 21 T N -1.814 112.775 114.554 0.059 0.000 3.308 21 T HA 0.111 4.461 4.350 0.000 0.000 0.255 21 T C 1.798 176.549 174.700 0.085 0.000 1.162 21 T CA 1.718 63.879 62.100 0.101 0.000 1.031 21 T CB 0.189 69.167 68.868 0.184 0.000 0.973 21 T HN 0.642 nan 8.240 nan 0.000 0.544 22 Q N 0.703 120.544 119.800 0.069 0.000 2.046 22 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 22 Q C 1.094 177.113 176.000 0.032 0.000 0.975 22 Q CA 0.823 56.656 55.803 0.051 0.000 0.836 22 Q CB 0.192 28.958 28.738 0.046 0.000 0.896 22 Q HN 0.402 nan 8.270 nan 0.000 0.428 23 R N 0.527 121.040 120.500 0.022 0.000 2.412 23 R HA 0.398 4.738 4.340 0.000 0.000 0.304 23 R C -1.636 174.643 176.300 -0.035 0.000 1.066 23 R CA -0.262 55.837 56.100 -0.003 0.000 0.923 23 R CB 0.547 30.843 30.300 -0.006 0.000 1.156 23 R HN 0.053 nan 8.270 nan 0.000 0.513 24 I N 3.072 123.604 120.570 -0.063 0.000 2.433 24 I HA 0.454 4.624 4.170 0.000 0.000 0.292 24 I C -0.049 175.988 176.117 -0.133 0.000 1.001 24 I CA -0.569 60.628 61.300 -0.171 0.000 1.119 24 I CB 2.038 39.927 38.000 -0.185 0.000 1.289 24 I HN 0.266 nan 8.210 nan 0.000 0.438 25 R N 5.159 125.568 120.500 -0.152 0.000 2.451 25 R HA 0.555 4.895 4.340 0.000 0.000 0.307 25 R C -1.514 174.684 176.300 -0.170 0.000 0.965 25 R CA -0.926 55.116 56.100 -0.097 0.000 0.865 25 R CB 1.706 32.003 30.300 -0.005 0.000 1.174 25 R HN 0.524 nan 8.270 nan 0.000 0.455 26 L N 4.522 125.668 121.223 -0.129 0.000 2.275 26 L HA 0.549 4.889 4.340 0.000 0.000 0.288 26 L C -1.359 175.462 176.870 -0.081 0.000 1.046 26 L CA -0.176 54.601 54.840 -0.106 0.000 0.805 26 L CB 1.770 43.852 42.059 0.038 0.000 1.193 26 L HN 0.285 nan 8.230 nan 0.000 0.426 27 V N 6.604 126.450 119.914 -0.113 0.000 2.525 27 V HA 0.496 4.616 4.120 0.000 0.000 0.299 27 V C -0.174 175.947 176.094 0.045 0.000 1.034 27 V CA -0.413 61.862 62.300 -0.041 0.000 0.863 27 V CB 1.480 33.250 31.823 -0.088 0.000 0.999 27 V HN 0.711 nan 8.190 nan 0.000 0.423 28 I N 3.923 124.555 120.570 0.103 0.000 2.406 28 I HA 0.634 4.804 4.170 0.000 0.000 0.290 28 I C -0.129 176.057 176.117 0.114 0.000 0.999 28 I CA -0.735 60.554 61.300 -0.018 0.000 1.124 28 I CB 1.673 39.707 38.000 0.057 0.000 1.289 28 I HN 0.420 nan 8.210 nan 0.000 0.441 29 R N 5.031 125.509 120.500 -0.037 0.000 2.387 29 R HA 0.514 4.854 4.340 0.000 0.000 0.314 29 R C -1.642 174.645 176.300 -0.021 0.000 0.958 29 R CA -0.855 55.305 56.100 0.099 0.000 0.846 29 R CB 1.822 32.207 30.300 0.142 0.000 1.147 29 R HN 0.464 nan 8.270 nan 0.000 0.447 30 Y N 3.253 123.585 120.300 0.053 0.000 2.342 30 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 30 Y C 0.096 175.928 175.900 -0.114 0.000 0.965 30 Y CA -0.598 57.511 58.100 0.015 0.000 1.159 30 Y CB 0.964 39.416 38.460 -0.013 0.000 1.157 30 Y HN 0.363 nan 8.280 nan 0.000 0.486 31 I N 3.365 123.993 120.570 0.097 0.000 2.646 31 I HA 0.279 4.449 4.170 0.000 0.000 0.299 31 I C -1.282 174.985 176.117 0.249 0.000 1.036 31 I CA -1.159 60.288 61.300 0.246 0.000 1.074 31 I CB 1.842 39.930 38.000 0.147 0.000 1.258 31 I HN 0.357 nan 8.210 nan 0.000 0.430 32 Y N 5.851 126.291 120.300 0.232 0.000 2.388 32 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 32 Y C 0.674 176.638 175.900 0.106 0.000 0.963 32 Y CA -1.379 56.785 58.100 0.107 0.000 1.240 32 Y CB 0.243 38.685 38.460 -0.029 0.000 1.118 32 Y HN 0.732 nan 8.280 nan 0.000 0.484 33 N N 3.265 122.290 118.700 0.541 0.000 2.908 33 N HA -0.295 4.445 4.740 0.000 0.000 0.227 33 N C 0.771 176.397 175.510 0.193 0.000 0.834 33 N CA 2.028 55.283 53.050 0.342 0.000 1.118 33 N CB -0.282 38.386 38.487 0.301 0.000 1.008 33 N HN 0.772 nan 8.380 nan 0.000 0.623 34 R N -1.764 118.840 120.500 0.173 0.000 1.588 34 R HA 0.035 4.375 4.340 0.000 0.000 0.030 34 R C -0.406 175.970 176.300 0.126 0.000 0.818 34 R CA 0.334 56.507 56.100 0.123 0.000 3.474 34 R CB -0.393 29.957 30.300 0.084 0.000 0.772 34 R HN 0.377 nan 8.270 nan 0.000 0.576 35 E N 3.835 124.111 120.200 0.125 0.000 2.029 35 E HA 0.012 4.362 4.350 0.000 0.000 0.276 35 E C -0.284 176.473 176.600 0.263 0.000 1.163 35 E CA 0.095 56.578 56.400 0.139 0.000 0.909 35 E CB 0.441 30.180 29.700 0.066 0.000 1.046 35 E HN 0.074 nan 8.360 nan 0.000 0.406 36 E N 5.213 125.547 120.200 0.223 0.000 2.265 36 E HA -0.094 4.256 4.350 0.000 0.000 0.272 36 E C -0.207 176.568 176.600 0.292 0.000 1.067 36 E CA -0.231 56.317 56.400 0.247 0.000 0.900 36 E CB 0.357 30.149 29.700 0.153 0.000 1.017 36 E HN 0.649 nan 8.360 nan 0.000 0.431 37 Y N 3.246 123.662 120.300 0.193 0.000 2.347 37 Y HA 0.281 4.831 4.550 0.000 0.000 0.294 37 Y C 0.488 176.485 175.900 0.161 0.000 1.117 37 Y CA -0.097 58.098 58.100 0.159 0.000 1.184 37 Y CB 0.031 38.590 38.460 0.165 0.000 1.047 37 Y HN 0.209 nan 8.280 nan 0.000 0.546 38 V N 2.198 122.013 119.914 -0.166 0.000 3.012 38 V HA 0.703 4.823 4.120 0.000 0.000 0.307 38 V C -1.227 174.960 176.094 0.154 0.000 1.166 38 V CA -0.961 61.333 62.300 -0.009 0.000 0.974 38 V CB 2.226 34.002 31.823 -0.079 0.000 1.040 38 V HN 0.587 nan 8.190 nan 0.000 0.428 39 R N 4.501 125.152 120.500 0.253 0.000 2.734 39 R HA 0.520 4.860 4.340 0.000 0.000 0.271 39 R C -2.566 173.882 176.300 0.246 0.000 1.021 39 R CA -0.479 55.822 56.100 0.335 0.000 0.893 39 R CB 1.968 32.394 30.300 0.210 0.000 1.244 39 R HN 0.746 nan 8.270 nan 0.000 0.464 40 F N 1.296 121.233 119.950 -0.022 0.000 2.546 40 F HA 0.565 5.092 4.527 0.000 0.000 0.320 40 F C -1.544 174.164 175.800 -0.154 0.000 1.076 40 F CA -0.469 57.368 58.000 -0.271 0.000 0.928 40 F CB 2.122 40.629 39.000 -0.821 0.000 1.189 40 F HN 0.676 nan 8.300 nan 0.000 0.465 41 D N 2.109 121.762 120.400 -1.246 0.000 2.966 41 D HA 0.207 4.847 4.640 0.000 0.000 0.222 41 D C 0.320 175.967 176.300 -1.088 0.000 1.292 41 D CA -0.006 53.480 54.000 -0.857 0.000 0.907 41 D CB 2.090 42.660 40.800 -0.382 0.000 1.621 41 D HN 0.507 nan 8.370 nan 0.000 0.557 42 S N 2.871 118.146 115.700 -0.709 0.000 2.378 42 S HA -0.296 4.174 4.470 0.000 0.000 0.229 42 S C 1.363 175.800 174.600 -0.271 0.000 1.052 42 S CA 1.555 59.543 58.200 -0.353 0.000 1.084 42 S CB -0.403 62.734 63.200 -0.105 0.000 0.950 42 S HN 0.592 nan 8.310 nan 0.000 0.440 43 D N 1.630 121.897 120.400 -0.223 0.000 2.137 43 D HA -0.116 4.524 4.640 0.000 0.000 0.189 43 D C 2.105 178.311 176.300 -0.156 0.000 0.998 43 D CA 1.641 55.553 54.000 -0.147 0.000 0.839 43 D CB -0.878 39.850 40.800 -0.120 0.000 0.962 43 D HN 0.314 nan 8.370 nan 0.000 0.446 44 V N -0.481 119.302 119.914 -0.217 0.000 2.313 44 V HA -0.205 3.915 4.120 0.000 0.000 0.253 44 V C 2.024 178.042 176.094 -0.126 0.000 1.070 44 V CA 1.893 64.088 62.300 -0.174 0.000 1.057 44 V CB -1.207 30.479 31.823 -0.228 0.000 0.653 44 V HN 0.550 nan 8.190 nan 0.000 0.450 45 G N 0.600 109.294 108.800 -0.175 0.000 2.141 45 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 45 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 45 G C 0.059 175.021 174.900 0.104 0.000 0.982 45 G CA 0.857 45.943 45.100 -0.025 0.000 0.662 45 G HN 1.034 nan 8.290 nan 0.000 0.527 46 E N -2.272 117.979 120.200 0.086 0.000 2.310 46 E HA 0.440 4.790 4.350 0.000 0.000 0.264 46 E C -1.199 175.625 176.600 0.373 0.000 1.309 46 E CA -1.273 55.335 56.400 0.348 0.000 0.900 46 E CB 0.263 30.102 29.700 0.231 0.000 1.496 46 E HN 0.198 nan 8.360 nan 0.000 0.433 47 Y N 0.356 120.909 120.300 0.422 0.000 2.301 47 Y HA 0.545 5.095 4.550 0.000 0.000 0.328 47 Y C 0.388 176.397 175.900 0.182 0.000 1.242 47 Y CA 0.014 58.334 58.100 0.365 0.000 1.323 47 Y CB 1.084 39.739 38.460 0.324 0.000 1.266 47 Y HN 0.207 nan 8.280 nan 0.000 0.527 48 R N 1.341 122.015 120.500 0.290 0.000 2.535 48 R HA 0.497 4.837 4.340 0.000 0.000 0.274 48 R C -1.537 174.846 176.300 0.138 0.000 1.090 48 R CA -1.064 55.131 56.100 0.159 0.000 0.930 48 R CB 1.824 32.176 30.300 0.087 0.000 1.223 48 R HN 0.701 nan 8.270 nan 0.000 0.441 49 A N 3.354 126.231 122.820 0.094 0.000 2.391 49 A HA 0.343 4.663 4.320 0.000 0.000 0.316 49 A C 1.475 179.108 177.584 0.082 0.000 1.381 49 A CA -0.540 51.545 52.037 0.081 0.000 0.998 49 A CB 0.065 19.096 19.000 0.053 0.000 1.147 49 A HN 0.582 nan 8.150 nan 0.000 0.545 50 V N 2.090 122.059 119.914 0.092 0.000 2.220 50 V HA -0.124 3.996 4.120 0.000 0.000 0.246 50 V C 1.574 177.718 176.094 0.082 0.000 1.049 50 V CA 2.203 64.551 62.300 0.080 0.000 1.003 50 V CB -2.048 29.826 31.823 0.085 0.000 0.634 50 V HN 0.913 nan 8.190 nan 0.000 0.444 51 T N -1.842 112.780 114.554 0.114 0.000 2.770 51 T HA 0.184 4.534 4.350 0.000 0.000 0.281 51 T C 1.090 175.845 174.700 0.092 0.000 0.981 51 T CA 0.496 62.656 62.100 0.101 0.000 0.955 51 T CB 1.396 70.339 68.868 0.125 0.000 1.060 51 T HN 0.521 nan 8.240 nan 0.000 0.531 52 E N -0.449 119.789 120.200 0.064 0.000 2.152 52 E HA -0.027 4.323 4.350 0.000 0.000 0.192 52 E C 2.127 178.759 176.600 0.053 0.000 0.983 52 E CA 0.435 56.861 56.400 0.044 0.000 0.818 52 E CB -0.170 29.543 29.700 0.021 0.000 0.758 52 E HN 0.654 nan 8.360 nan 0.000 0.467 53 L N -0.013 121.252 121.223 0.070 0.000 2.127 53 L HA -0.158 4.182 4.340 0.000 0.000 0.211 53 L C 2.322 179.274 176.870 0.138 0.000 1.089 53 L CA 1.576 56.451 54.840 0.058 0.000 0.757 53 L CB -0.272 41.802 42.059 0.025 0.000 0.899 53 L HN 0.209 nan 8.230 nan 0.000 0.434 54 G N -1.313 107.639 108.800 0.253 0.000 2.464 54 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 54 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 54 G C 1.547 176.481 174.900 0.057 0.000 1.138 54 G CA 0.496 45.765 45.100 0.281 0.000 0.793 54 G HN 0.293 nan 8.290 nan 0.000 0.539 55 R N 1.282 121.806 120.500 0.040 0.000 2.190 55 R HA -0.202 4.138 4.340 0.000 0.000 0.255 55 R C -0.216 176.053 176.300 -0.052 0.000 1.143 55 R CA 2.461 58.559 56.100 -0.004 0.000 0.965 55 R CB -1.045 29.256 30.300 0.002 0.000 0.889 55 R HN 0.368 nan 8.270 nan 0.000 0.448 56 P HA -0.070 nan 4.420 nan 0.000 0.208 56 P C 0.475 177.659 177.300 -0.194 0.000 1.203 56 P CA 1.299 64.334 63.100 -0.108 0.000 0.920 56 P CB -0.185 31.457 31.700 -0.096 0.000 0.769 57 D N -0.170 120.048 120.400 -0.304 0.000 2.191 57 D HA -0.252 4.388 4.640 0.000 0.000 0.190 57 D C 1.862 177.658 176.300 -0.840 0.000 1.007 57 D CA 1.875 55.437 54.000 -0.730 0.000 0.865 57 D CB -1.073 39.024 40.800 -1.171 0.000 0.929 57 D HN 0.085 nan 8.370 nan 0.000 0.447 58 A N 1.686 124.193 122.820 -0.522 0.000 2.371 58 A HA -0.361 3.959 4.320 0.000 0.000 0.222 58 A C 2.080 179.572 177.584 -0.153 0.000 1.456 58 A CA 3.442 55.328 52.037 -0.252 0.000 0.945 58 A CB -1.268 17.682 19.000 -0.083 0.000 0.769 58 A HN 0.390 nan 8.150 nan 0.000 0.531 59 E N -1.260 118.898 120.200 -0.070 0.000 2.219 59 E HA -0.273 4.077 4.350 0.000 0.000 0.198 59 E C 1.669 178.255 176.600 -0.023 0.000 0.998 59 E CA 1.856 58.243 56.400 -0.021 0.000 0.818 59 E CB -0.760 28.935 29.700 -0.008 0.000 0.741 59 E HN 0.768 nan 8.360 nan 0.000 0.477 60 Y N 0.867 121.037 120.300 -0.217 0.000 2.070 60 Y HA -0.216 4.334 4.550 0.000 0.000 0.280 60 Y C 1.680 177.463 175.900 -0.194 0.000 1.148 60 Y CA 1.539 59.506 58.100 -0.222 0.000 1.125 60 Y CB -0.675 37.615 38.460 -0.284 0.000 0.975 60 Y HN 0.042 nan 8.280 nan 0.000 0.492 61 W N 1.239 122.166 121.300 -0.622 0.000 2.335 61 W HA -0.203 4.457 4.660 -0.000 0.000 0.311 61 W C 2.344 178.517 176.519 -0.578 0.000 1.213 61 W CA 1.313 58.139 57.345 -0.864 0.000 1.274 61 W CB -1.591 27.291 29.460 -0.963 0.000 1.148 61 W HN 0.187 nan 8.180 nan 0.000 0.498 62 N N 0.905 119.557 118.700 -0.080 0.000 2.091 62 N HA -0.191 4.549 4.740 0.000 0.000 0.193 62 N C 1.163 176.665 175.510 -0.013 0.000 1.021 62 N CA 2.096 55.177 53.050 0.052 0.000 0.862 62 N CB -0.632 37.914 38.487 0.099 0.000 1.018 62 N HN 0.369 nan 8.380 nan 0.000 0.429 63 K N 0.502 120.851 120.400 -0.084 0.000 2.994 63 K HA 0.259 4.579 4.320 0.000 0.000 0.231 63 K C 0.068 176.571 176.600 -0.161 0.000 1.174 63 K CA -0.205 56.035 56.287 -0.078 0.000 1.221 63 K CB 0.507 32.984 32.500 -0.038 0.000 1.166 63 K HN 0.025 nan 8.250 nan 0.000 0.453 68 L N -0.001 121.246 121.223 0.041 0.000 2.023 68 L HA 0.072 4.412 4.340 0.000 0.000 0.205 68 L C 2.013 178.915 176.870 0.054 0.000 1.073 68 L CA 1.994 56.902 54.840 0.114 0.000 0.745 68 L CB -0.269 41.863 42.059 0.123 0.000 0.900 68 L HN 0.038 nan 8.230 nan 0.000 0.435 69 E N 0.326 120.550 120.200 0.039 0.000 2.038 69 E HA -0.213 4.137 4.350 0.000 0.000 0.195 69 E C 2.251 178.856 176.600 0.008 0.000 1.000 69 E CA 1.327 57.743 56.400 0.027 0.000 0.803 69 E CB -0.331 29.384 29.700 0.025 0.000 0.750 69 E HN 0.504 nan 8.360 nan 0.000 0.448 70 R N 0.364 120.870 120.500 0.010 0.000 2.249 70 R HA -0.073 4.267 4.340 0.000 0.000 0.230 70 R C 2.138 178.411 176.300 -0.044 0.000 1.121 70 R CA 0.940 57.033 56.100 -0.011 0.000 0.997 70 R CB -0.359 29.938 30.300 -0.006 0.000 0.867 70 R HN 0.191 nan 8.270 nan 0.000 0.465 71 T N 0.588 115.101 114.554 -0.069 0.000 2.781 71 T HA -0.023 4.327 4.350 0.000 0.000 0.252 71 T C 1.807 176.381 174.700 -0.209 0.000 1.039 71 T CA 0.702 62.681 62.100 -0.201 0.000 1.147 71 T CB 0.069 68.710 68.868 -0.378 0.000 0.865 71 T HN 0.306 nan 8.240 nan 0.000 0.423 72 R N 1.785 122.206 120.500 -0.131 0.000 2.103 72 R HA -0.056 4.284 4.340 0.000 0.000 0.242 72 R C 2.650 178.959 176.300 0.014 0.000 1.142 72 R CA 1.437 57.541 56.100 0.007 0.000 0.960 72 R CB -0.941 29.402 30.300 0.071 0.000 0.858 72 R HN 0.374 nan 8.270 nan 0.000 0.439 73 A N 2.313 125.132 122.820 -0.002 0.000 1.948 73 A HA -0.222 4.098 4.320 0.000 0.000 0.220 73 A C 2.006 179.594 177.584 0.008 0.000 1.177 73 A CA 1.670 53.710 52.037 0.005 0.000 0.636 73 A CB -0.442 18.555 19.000 -0.005 0.000 0.815 73 A HN 0.434 nan 8.150 nan 0.000 0.449 74 E N -0.554 119.641 120.200 -0.009 0.000 2.273 74 E HA -0.221 4.129 4.350 0.000 0.000 0.198 74 E C 1.721 178.342 176.600 0.033 0.000 1.002 74 E CA 0.923 57.325 56.400 0.003 0.000 0.828 74 E CB -0.383 29.305 29.700 -0.020 0.000 0.747 74 E HN 0.451 nan 8.360 nan 0.000 0.491 75 L N 1.879 123.126 121.223 0.039 0.000 1.997 75 L HA -0.244 4.096 4.340 0.000 0.000 0.216 75 L C 1.432 178.348 176.870 0.076 0.000 1.074 75 L CA 2.237 57.107 54.840 0.051 0.000 0.763 75 L CB -0.750 41.343 42.059 0.056 0.000 0.890 75 L HN 0.100 nan 8.230 nan 0.000 0.434 76 D N -2.755 117.692 120.400 0.079 0.000 2.269 76 D HA -0.086 4.554 4.640 0.000 0.000 0.220 76 D C 2.024 178.396 176.300 0.120 0.000 0.962 76 D CA 1.299 55.366 54.000 0.111 0.000 0.884 76 D CB -0.682 40.170 40.800 0.086 0.000 1.023 76 D HN 0.383 nan 8.370 nan 0.000 0.484 77 T N -1.186 113.402 114.554 0.056 0.000 2.869 77 T HA -0.124 4.226 4.350 0.000 0.000 0.270 77 T C 1.613 176.344 174.700 0.052 0.000 1.082 77 T CA 1.319 63.422 62.100 0.005 0.000 1.123 77 T CB -0.404 68.450 68.868 -0.024 0.000 0.856 77 T HN 0.075 nan 8.240 nan 0.000 0.499 78 V N -0.480 119.496 119.914 0.103 0.000 3.430 78 V HA 0.143 4.263 4.120 0.000 0.000 0.211 78 V C 2.847 179.066 176.094 0.208 0.000 1.173 78 V CA 0.135 62.516 62.300 0.136 0.000 1.310 78 V CB -0.832 31.039 31.823 0.079 0.000 1.361 78 V HN 0.473 nan 8.190 nan 0.000 0.512 79 c N 0.979 119.685 118.600 0.176 0.000 2.806 79 c HA -0.234 4.336 4.570 0.000 0.000 0.285 79 c C 2.831 177.184 174.090 0.438 0.000 1.171 79 c CA 2.251 58.739 56.329 0.265 0.000 1.802 79 c CB -1.098 41.432 42.510 0.033 0.000 1.897 79 c HN 0.683 nan 8.230 nan 0.000 0.408 80 R N 0.200 120.907 120.500 0.345 0.000 2.223 80 R HA -0.310 4.030 4.340 0.000 0.000 0.229 80 R C 2.187 178.689 176.300 0.337 0.000 1.105 80 R CA 2.883 59.197 56.100 0.355 0.000 0.880 80 R CB -1.259 29.180 30.300 0.233 0.000 0.853 80 R HN 0.807 nan 8.270 nan 0.000 0.429 81 H N -0.220 118.956 119.070 0.176 0.000 2.292 81 H HA -0.193 4.363 4.556 0.000 0.000 0.292 81 H C 1.883 177.284 175.328 0.121 0.000 1.100 81 H CA 2.758 58.880 56.048 0.125 0.000 1.238 81 H CB -0.469 29.345 29.762 0.085 0.000 1.355 81 H HN 0.483 nan 8.280 nan 0.000 0.484 82 N N -0.729 118.075 118.700 0.173 0.000 2.025 82 N HA -0.237 4.503 4.740 0.000 0.000 0.194 82 N C 1.343 176.867 175.510 0.023 0.000 1.044 82 N CA 1.394 54.497 53.050 0.088 0.000 0.851 82 N CB -0.582 38.027 38.487 0.203 0.000 1.036 82 N HN 0.502 nan 8.380 nan 0.000 0.422 83 Y N 2.278 122.551 120.300 -0.045 0.000 2.874 83 Y HA -0.169 4.381 4.550 0.000 0.000 0.311 83 Y C 0.929 176.714 175.900 -0.192 0.000 1.174 83 Y CA 0.674 58.625 58.100 -0.248 0.000 1.414 83 Y CB -0.298 37.811 38.460 -0.584 0.000 0.987 83 Y HN -0.037 nan 8.280 nan 0.000 0.547 84 K N -0.115 120.132 120.400 -0.255 0.000 2.639 84 K HA -0.328 3.992 4.320 0.000 0.000 0.194 84 K C 1.595 178.064 176.600 -0.218 0.000 1.040 84 K CA 1.736 57.866 56.287 -0.262 0.000 0.917 84 K CB -0.486 31.785 32.500 -0.383 0.000 0.787 84 K HN 0.728 nan 8.250 nan 0.000 0.535 85 T N -4.235 110.198 114.554 -0.203 0.000 3.280 85 T HA 0.059 4.409 4.350 0.000 0.000 0.256 85 T C 1.465 176.082 174.700 -0.138 0.000 0.995 85 T CA -0.244 61.774 62.100 -0.138 0.000 1.144 85 T CB 0.069 68.887 68.868 -0.083 0.000 1.140 85 T HN -0.142 nan 8.240 nan 0.000 0.423 86 E N 1.794 121.903 120.200 -0.152 0.000 2.038 86 E HA -0.049 4.301 4.350 0.000 0.000 0.195 86 E C 2.303 178.774 176.600 -0.215 0.000 1.000 86 E CA 1.877 58.188 56.400 -0.147 0.000 0.803 86 E CB -1.310 28.287 29.700 -0.172 0.000 0.750 86 E HN 0.593 nan 8.360 nan 0.000 0.448 87 T N 1.469 115.806 114.554 -0.362 0.000 2.536 87 T HA -0.160 4.190 4.350 0.000 0.000 0.263 87 T C -1.454 173.140 174.700 -0.177 0.000 1.115 87 T CA 2.356 64.261 62.100 -0.324 0.000 1.180 87 T CB -1.143 67.517 68.868 -0.346 0.000 0.864 87 T HN 0.191 nan 8.240 nan 0.000 0.419 88 P HA 0.208 nan 4.420 nan 0.000 0.249 88 P C 0.196 177.435 177.300 -0.103 0.000 1.593 88 P CA 0.512 63.547 63.100 -0.108 0.000 0.896 88 P CB -0.347 31.294 31.700 -0.099 0.000 1.581 89 T N -4.302 110.189 114.554 -0.105 0.000 3.414 89 T HA 0.009 4.359 4.350 0.000 0.000 0.143 89 T C 1.806 176.443 174.700 -0.105 0.000 0.856 89 T CA 0.813 62.837 62.100 -0.126 0.000 0.849 89 T CB -0.807 67.971 68.868 -0.149 0.000 1.227 89 T HN 0.056 nan 8.240 nan 0.000 0.278 90 S N 2.440 118.110 115.700 -0.050 0.000 2.343 90 S HA 0.038 4.508 4.470 0.000 0.000 0.219 90 S C 2.102 176.802 174.600 0.167 0.000 1.033 90 S CA 1.187 59.461 58.200 0.123 0.000 1.014 90 S CB -1.327 62.076 63.200 0.338 0.000 0.915 90 S HN 0.435 nan 8.310 nan 0.000 0.435 91 L N 1.068 122.343 121.223 0.087 0.000 2.353 91 L HA -0.001 4.339 4.340 0.000 0.000 0.220 91 L C 2.965 179.872 176.870 0.061 0.000 1.133 91 L CA 1.310 56.192 54.840 0.070 0.000 0.798 91 L CB -0.434 41.584 42.059 -0.069 0.000 0.922 91 L HN 0.423 nan 8.230 nan 0.000 0.445 92 R N 0.627 121.143 120.500 0.028 0.000 2.128 92 R HA 0.002 4.342 4.340 0.000 0.000 0.211 92 R C 1.429 177.761 176.300 0.053 0.000 1.067 92 R CA -0.168 55.943 56.100 0.017 0.000 1.010 92 R CB 0.155 30.437 30.300 -0.031 0.000 0.922 92 R HN 0.084 nan 8.270 nan 0.000 0.457 93 R N 1.689 122.212 120.500 0.038 0.000 2.504 93 R HA -0.005 4.335 4.340 0.000 0.000 0.291 93 R C -1.311 175.125 176.300 0.226 0.000 0.974 93 R CA 0.668 56.786 56.100 0.031 0.000 1.077 93 R CB 0.147 30.355 30.300 -0.153 0.000 0.926 93 R HN 0.193 nan 8.270 nan 0.000 0.407 94 L N 4.165 125.510 121.223 0.204 0.000 2.596 94 L HA 0.255 4.595 4.340 0.000 0.000 0.265 94 L C -1.289 175.716 176.870 0.225 0.000 0.962 94 L CA -0.571 54.446 54.840 0.295 0.000 0.891 94 L CB 2.115 44.304 42.059 0.218 0.000 1.248 94 L HN 0.622 nan 8.230 nan 0.000 0.410 95 E N 2.961 123.325 120.200 0.273 0.000 2.129 95 E HA 0.324 4.674 4.350 0.000 0.000 0.268 95 E C -0.916 175.780 176.600 0.159 0.000 0.900 95 E CA -0.600 55.907 56.400 0.179 0.000 0.755 95 E CB 1.427 31.219 29.700 0.153 0.000 1.117 95 E HN 0.336 nan 8.360 nan 0.000 0.410 96 Q N 4.743 124.609 119.800 0.109 0.000 2.255 96 Q HA 0.123 4.463 4.340 0.000 0.000 0.280 96 Q C -1.768 174.251 176.000 0.030 0.000 1.068 96 Q CA -1.194 54.644 55.803 0.059 0.000 0.911 96 Q CB -0.122 28.646 28.738 0.050 0.000 1.157 96 Q HN 0.272 nan 8.270 nan 0.000 0.380 97 P HA -0.111 nan 4.420 nan 0.000 0.279 97 P C -0.616 176.684 177.300 -0.001 0.000 1.278 97 P CA -0.112 62.987 63.100 -0.002 0.000 0.846 97 P CB 0.456 32.005 31.700 -0.251 0.000 1.218 98 S N -1.068 114.634 115.700 0.004 0.000 2.776 98 S HA 0.347 4.817 4.470 0.000 0.000 0.284 98 S C -0.541 174.045 174.600 -0.024 0.000 1.160 98 S CA -0.637 57.564 58.200 0.001 0.000 1.051 98 S CB 0.796 64.016 63.200 0.033 0.000 1.037 98 S HN 0.155 nan 8.310 nan 0.000 0.485 99 V N 3.146 123.034 119.914 -0.043 0.000 2.509 99 V HA 0.730 4.850 4.120 0.000 0.000 0.284 99 V C -0.188 175.895 176.094 -0.019 0.000 1.047 99 V CA -0.694 61.571 62.300 -0.059 0.000 0.952 99 V CB 1.234 33.004 31.823 -0.087 0.000 0.988 99 V HN 0.712 nan 8.190 nan 0.000 0.469 100 V N 3.363 123.268 119.914 -0.015 0.000 2.674 100 V HA 0.444 4.564 4.120 0.000 0.000 0.279 100 V C -0.532 175.581 176.094 0.031 0.000 1.051 100 V CA -0.511 61.800 62.300 0.020 0.000 0.912 100 V CB 0.742 32.580 31.823 0.024 0.000 1.044 100 V HN 0.688 nan 8.190 nan 0.000 0.464 101 I N 3.792 124.402 120.570 0.067 0.000 2.692 101 I HA 0.498 4.668 4.170 0.000 0.000 0.284 101 I C 0.873 177.003 176.117 0.020 0.000 1.159 101 I CA 0.789 62.149 61.300 0.100 0.000 1.423 101 I CB 1.357 39.481 38.000 0.206 0.000 1.380 101 I HN 0.908 nan 8.210 nan 0.000 0.580 102 S N 6.417 122.093 115.700 -0.040 0.000 2.806 102 S HA 0.708 5.178 4.470 0.000 0.000 0.306 102 S C -1.024 173.433 174.600 -0.238 0.000 1.167 102 S CA -0.965 57.178 58.200 -0.096 0.000 0.847 102 S CB 2.123 65.300 63.200 -0.037 0.000 1.216 102 S HN 0.313 nan 8.310 nan 0.000 0.532 103 L N 1.634 122.743 121.223 -0.190 0.000 2.409 103 L HA 0.576 4.916 4.340 0.000 0.000 0.272 103 L C 0.769 177.556 176.870 -0.138 0.000 0.980 103 L CA -0.120 54.574 54.840 -0.242 0.000 0.826 103 L CB 1.745 43.681 42.059 -0.205 0.000 1.268 103 L HN 0.892 nan 8.230 nan 0.000 0.407 104 S N 3.537 119.149 115.700 -0.146 0.000 2.365 104 S HA 0.148 4.618 4.470 0.000 0.000 0.194 104 S C 0.380 174.943 174.600 -0.063 0.000 1.093 104 S CA 0.337 58.484 58.200 -0.088 0.000 1.224 104 S CB 0.120 63.266 63.200 -0.090 0.000 0.961 104 S HN 0.553 nan 8.310 nan 0.000 0.412 105 R N 3.230 123.696 120.500 -0.056 0.000 2.459 105 R HA 0.156 4.496 4.340 0.000 0.000 0.301 105 R C -0.735 175.557 176.300 -0.014 0.000 1.286 105 R CA 0.158 56.246 56.100 -0.020 0.000 1.046 105 R CB -1.705 28.598 30.300 0.004 0.000 1.071 105 R HN 0.213 nan 8.270 nan 0.000 0.512 106 T N 4.734 119.284 114.554 -0.007 0.000 2.765 106 T HA 0.026 4.376 4.350 0.000 0.000 0.284 106 T C 0.240 174.967 174.700 0.045 0.000 0.946 106 T CA 0.154 62.262 62.100 0.013 0.000 1.185 106 T CB 0.043 68.921 68.868 0.017 0.000 0.887 106 T HN 0.461 nan 8.240 nan 0.000 0.532 107 E N 1.342 121.585 120.200 0.072 0.000 9.238 107 E HA -0.199 4.151 4.350 0.000 0.000 0.434 107 E C 0.442 177.107 176.600 0.109 0.000 1.429 107 E CA 0.747 57.208 56.400 0.101 0.000 2.485 107 E CB -1.375 28.377 29.700 0.087 0.000 1.045 107 E HN 0.890 nan 8.360 nan 0.000 0.377 108 A N -1.054 121.845 122.820 0.131 0.000 3.370 108 A HA 0.126 4.446 4.320 0.000 0.000 0.198 108 A C 0.046 177.721 177.584 0.151 0.000 1.513 108 A CA 0.272 52.442 52.037 0.223 0.000 1.265 108 A CB 0.058 19.232 19.000 0.290 0.000 0.913 108 A HN 1.133 nan 8.150 nan 0.000 0.394 109 L N 0.179 121.431 121.223 0.048 0.000 3.523 109 L HA -0.168 4.172 4.340 0.000 0.000 0.668 109 L C -0.126 176.614 176.870 -0.216 0.000 1.211 109 L CA 1.653 56.469 54.840 -0.040 0.000 1.096 109 L CB -2.125 39.925 42.059 -0.014 0.000 1.617 109 L HN 1.088 nan 8.230 nan 0.000 0.873 110 N N 0.756 119.312 118.700 -0.239 0.000 3.127 110 N HA -0.096 4.644 4.740 0.000 0.000 0.243 110 N C -0.023 175.133 175.510 -0.589 0.000 1.090 110 N CA 1.278 54.101 53.050 -0.378 0.000 0.841 110 N CB -0.924 37.314 38.487 -0.415 0.000 1.115 110 N HN 0.909 nan 8.380 nan 0.000 0.542 111 H N -1.866 117.197 119.070 -0.012 0.000 3.199 111 H HA 0.424 4.980 4.556 0.000 0.000 0.292 111 H C -0.356 174.964 175.328 -0.012 0.000 1.600 111 H CA -0.820 55.189 56.048 -0.065 0.000 1.235 111 H CB 0.510 30.241 29.762 -0.051 0.000 1.839 111 H HN -0.026 nan 8.280 nan 0.000 0.623 112 H N 1.454 120.626 119.070 0.169 0.000 3.026 112 H HA 0.186 4.742 4.556 0.000 0.000 0.289 112 H C -0.244 175.106 175.328 0.037 0.000 1.022 112 H CA 0.524 56.613 56.048 0.069 0.000 1.477 112 H CB -0.306 29.478 29.762 0.037 0.000 1.510 112 H HN 0.397 nan 8.280 nan 0.000 0.535 113 N N 1.005 119.786 118.700 0.135 0.000 2.853 113 N HA 0.398 5.138 4.740 0.000 0.000 0.258 113 N C -1.135 174.322 175.510 -0.088 0.000 1.444 113 N CA -0.496 52.560 53.050 0.009 0.000 0.837 113 N CB 2.545 41.028 38.487 -0.006 0.000 1.489 113 N HN 0.401 nan 8.380 nan 0.000 0.529 114 T N 0.771 115.215 114.554 -0.183 0.000 3.159 114 T HA 0.382 4.732 4.350 0.000 0.000 0.343 114 T C -0.726 173.762 174.700 -0.352 0.000 1.364 114 T CA -0.533 61.419 62.100 -0.247 0.000 1.102 114 T CB 1.453 70.230 68.868 -0.152 0.000 1.263 114 T HN 0.227 nan 8.240 nan 0.000 0.477 115 L N 1.504 122.436 121.223 -0.485 0.000 2.397 115 L HA 0.924 5.264 4.340 0.000 0.000 0.266 115 L C -0.621 176.172 176.870 -0.129 0.000 1.040 115 L CA -1.111 53.432 54.840 -0.495 0.000 0.800 115 L CB 1.400 42.929 42.059 -0.883 0.000 1.324 115 L HN 0.438 nan 8.230 nan 0.000 0.469 116 V N -0.624 119.322 119.914 0.054 0.000 2.555 116 V HA 0.061 4.181 4.120 0.000 0.000 0.283 116 V C 0.330 176.550 176.094 0.210 0.000 1.020 116 V CA -0.756 61.650 62.300 0.176 0.000 0.883 116 V CB 0.963 32.814 31.823 0.047 0.000 1.030 116 V HN 1.002 nan 8.190 nan 0.000 0.448 117 c N 2.626 121.377 118.600 0.251 0.000 2.413 117 c HA -0.071 4.499 4.570 0.000 0.000 0.277 117 c C 1.726 175.778 174.090 -0.063 0.000 1.265 117 c CA 1.855 58.138 56.329 -0.078 0.000 1.752 117 c CB -0.437 41.746 42.510 -0.546 0.000 1.998 117 c HN 1.222 nan 8.230 nan 0.000 0.489 118 S N -0.790 114.889 115.700 -0.036 0.000 3.416 118 S HA -0.138 4.332 4.470 0.000 0.000 0.534 118 S C -0.703 173.877 174.600 -0.033 0.000 0.664 118 S CA 0.327 58.517 58.200 -0.016 0.000 1.377 118 S CB -0.429 62.777 63.200 0.010 0.000 1.037 118 S HN 0.515 nan 8.310 nan 0.000 0.845 119 V N 6.601 126.495 119.914 -0.033 0.000 2.347 119 V HA 0.526 4.646 4.120 0.000 0.000 0.280 119 V C 0.857 177.033 176.094 0.136 0.000 1.021 119 V CA -0.240 62.038 62.300 -0.037 0.000 0.847 119 V CB 1.558 33.254 31.823 -0.212 0.000 0.990 119 V HN 0.859 nan 8.190 nan 0.000 0.444 120 T N 1.525 116.165 114.554 0.144 0.000 2.923 120 T HA 0.341 4.691 4.350 0.000 0.000 0.281 120 T C -0.412 174.451 174.700 0.270 0.000 0.995 120 T CA -0.815 61.401 62.100 0.193 0.000 0.985 120 T CB 0.659 69.587 68.868 0.099 0.000 1.114 120 T HN 0.757 nan 8.240 nan 0.000 0.548 121 D N 1.225 121.719 120.400 0.156 0.000 6.046 121 D HA -0.174 4.466 4.640 0.000 0.000 0.178 121 D C -0.440 175.964 176.300 0.173 0.000 1.205 121 D CA 0.768 54.821 54.000 0.088 0.000 0.863 121 D CB -1.376 39.457 40.800 0.056 0.000 1.299 121 D HN 0.615 nan 8.370 nan 0.000 0.724 122 F N -0.567 119.419 119.950 0.060 0.000 2.578 122 F HA 0.683 5.210 4.527 0.000 0.000 0.311 122 F C -1.419 174.477 175.800 0.159 0.000 1.094 122 F CA -1.686 56.320 58.000 0.010 0.000 0.923 122 F CB 1.565 40.447 39.000 -0.196 0.000 1.230 122 F HN 0.032 nan 8.300 nan 0.000 0.450 123 Y N 4.962 125.378 120.300 0.192 0.000 2.442 123 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 123 Y C -2.516 173.644 175.900 0.433 0.000 0.976 123 Y CA -2.048 56.187 58.100 0.225 0.000 1.040 123 Y CB 2.847 41.361 38.460 0.090 0.000 1.228 123 Y HN 0.486 nan 8.280 nan 0.000 0.451 124 P HA 0.298 nan 4.420 nan 0.000 0.330 124 P C -0.495 176.930 177.300 0.209 0.000 1.414 124 P CA 0.442 63.047 63.100 -0.826 0.000 0.878 124 P CB 0.590 31.889 31.700 -0.669 0.000 2.176 125 A N -0.767 122.136 122.820 0.138 0.000 3.754 125 A HA 0.201 4.521 4.320 0.000 0.000 0.165 125 A C 0.364 178.043 177.584 0.158 0.000 1.775 125 A CA 0.059 52.054 52.037 -0.070 0.000 1.457 125 A CB -1.330 17.438 19.000 -0.387 0.000 1.597 125 A HN 0.474 nan 8.150 nan 0.000 0.658 126 K N -0.249 120.144 120.400 -0.013 0.000 4.926 126 K HA -0.192 4.128 4.320 0.000 0.000 0.412 126 K C -1.264 175.353 176.600 0.030 0.000 0.867 126 K CA 0.873 57.145 56.287 -0.026 0.000 0.998 126 K CB -1.078 31.376 32.500 -0.077 0.000 1.967 126 K HN 0.531 nan 8.250 nan 0.000 0.314 127 I N 3.065 123.641 120.570 0.010 0.000 2.827 127 I HA 0.294 4.464 4.170 0.000 0.000 0.298 127 I C -1.171 174.878 176.117 -0.114 0.000 1.235 127 I CA -0.824 60.462 61.300 -0.024 0.000 1.021 127 I CB 1.685 39.569 38.000 -0.194 0.000 1.259 127 I HN 0.437 nan 8.210 nan 0.000 0.427 128 K N 5.863 126.179 120.400 -0.140 0.000 2.579 128 K HA 0.509 4.829 4.320 0.000 0.000 0.225 128 K C -1.650 174.829 176.600 -0.201 0.000 0.992 128 K CA -0.410 55.791 56.287 -0.142 0.000 1.018 128 K CB 1.651 34.090 32.500 -0.101 0.000 1.249 128 K HN 0.297 nan 8.250 nan 0.000 0.489 129 V N 4.551 124.330 119.914 -0.226 0.000 2.328 129 V HA 0.417 4.537 4.120 0.000 0.000 0.278 129 V C -0.266 175.666 176.094 -0.271 0.000 1.021 129 V CA -0.748 61.378 62.300 -0.289 0.000 0.838 129 V CB 1.044 32.665 31.823 -0.337 0.000 0.999 129 V HN 0.630 nan 8.190 nan 0.000 0.447 130 R N 2.834 123.177 120.500 -0.262 0.000 2.902 130 R HA 0.637 4.977 4.340 0.000 0.000 0.258 130 R C -1.441 174.692 176.300 -0.278 0.000 1.071 130 R CA -0.619 55.348 56.100 -0.223 0.000 1.024 130 R CB 1.497 31.693 30.300 -0.173 0.000 1.184 130 R HN 0.563 nan 8.270 nan 0.000 0.492 131 W N 0.701 121.950 121.300 -0.085 0.000 2.469 131 W HA 0.462 5.122 4.660 0.000 0.000 0.320 131 W C -0.713 175.837 176.519 0.050 0.000 1.086 131 W CA -0.339 57.013 57.345 0.011 0.000 1.211 131 W CB 1.109 30.614 29.460 0.075 0.000 1.298 131 W HN 0.251 nan 8.180 nan 0.000 0.525 132 F N 3.244 123.462 119.950 0.446 0.000 2.426 132 F HA 0.436 4.963 4.527 0.000 0.000 0.348 132 F C 0.474 176.380 175.800 0.176 0.000 1.124 132 F CA -1.194 56.943 58.000 0.228 0.000 1.008 132 F CB 1.295 40.385 39.000 0.150 0.000 1.139 132 F HN 0.078 nan 8.300 nan 0.000 0.452 133 R N 4.692 125.343 120.500 0.253 0.000 2.335 133 R HA 0.209 4.549 4.340 0.000 0.000 0.302 133 R C -0.711 175.515 176.300 -0.125 0.000 1.147 133 R CA -0.207 55.850 56.100 -0.072 0.000 1.111 133 R CB 0.112 30.338 30.300 -0.124 0.000 1.122 133 R HN 0.781 nan 8.270 nan 0.000 0.557 134 N N 2.520 121.127 118.700 -0.156 0.000 2.765 134 N HA -0.139 4.601 4.740 0.000 0.000 0.254 134 N C 0.224 175.613 175.510 -0.201 0.000 1.094 134 N CA 1.076 54.031 53.050 -0.159 0.000 0.680 134 N CB -0.837 37.560 38.487 -0.150 0.000 0.902 134 N HN 1.054 nan 8.380 nan 0.000 0.557 135 G N 0.440 109.054 108.800 -0.310 0.000 2.416 135 G HA2 -0.319 3.641 3.960 0.000 0.000 0.301 135 G HA3 -0.319 3.641 3.960 0.000 0.000 0.301 135 G C -0.114 174.467 174.900 -0.533 0.000 0.985 135 G CA 0.778 45.536 45.100 -0.570 0.000 0.934 135 G HN 0.579 nan 8.290 nan 0.000 0.513 136 Q N -0.295 119.298 119.800 -0.345 0.000 2.350 136 Q HA 0.151 4.491 4.340 0.000 0.000 0.255 136 Q C -0.283 175.861 176.000 0.239 0.000 0.951 136 Q CA -0.557 55.204 55.803 -0.070 0.000 0.751 136 Q CB 1.225 29.935 28.738 -0.045 0.000 1.296 136 Q HN 0.549 nan 8.270 nan 0.000 0.453 137 E N 2.547 123.045 120.200 0.498 0.000 2.585 137 E HA -0.067 4.283 4.350 0.000 0.000 0.252 137 E C -0.633 176.110 176.600 0.237 0.000 0.981 137 E CA 0.791 57.481 56.400 0.482 0.000 0.943 137 E CB 0.605 30.493 29.700 0.313 0.000 0.923 137 E HN 0.342 nan 8.360 nan 0.000 0.486 138 E N 2.445 122.777 120.200 0.221 0.000 2.151 138 E HA 0.157 4.507 4.350 0.000 0.000 0.275 138 E C 0.105 176.784 176.600 0.133 0.000 0.936 138 E CA -0.266 56.224 56.400 0.150 0.000 0.777 138 E CB 1.657 31.443 29.700 0.143 0.000 1.108 138 E HN 0.455 nan 8.360 nan 0.000 0.401 139 T N -1.735 112.875 114.554 0.092 0.000 3.084 139 T HA 0.159 4.509 4.350 0.000 0.000 0.270 139 T C 1.350 176.086 174.700 0.060 0.000 1.008 139 T CA -0.166 61.978 62.100 0.075 0.000 0.900 139 T CB 0.160 69.059 68.868 0.052 0.000 1.084 139 T HN 0.130 nan 8.240 nan 0.000 0.538 140 V N 1.379 121.328 119.914 0.058 0.000 2.523 140 V HA 0.348 4.468 4.120 0.000 0.000 0.226 140 V C 2.377 178.493 176.094 0.037 0.000 1.107 140 V CA 0.961 63.286 62.300 0.042 0.000 1.121 140 V CB -1.313 30.533 31.823 0.038 0.000 0.753 140 V HN 0.470 nan 8.190 nan 0.000 0.497 141 G N 1.313 110.132 108.800 0.032 0.000 3.356 141 G HA2 0.318 4.278 3.960 0.000 0.000 0.239 141 G HA3 0.318 4.278 3.960 0.000 0.000 0.239 141 G C -0.084 174.819 174.900 0.005 0.000 1.252 141 G CA 0.229 45.335 45.100 0.010 0.000 1.611 141 G HN 0.341 nan 8.290 nan 0.000 0.580 142 V N 0.346 120.289 119.914 0.048 0.000 2.407 142 V HA 0.623 4.743 4.120 0.000 0.000 0.291 142 V C -0.111 176.037 176.094 0.090 0.000 1.018 142 V CA -1.066 61.298 62.300 0.107 0.000 0.842 142 V CB 1.406 33.340 31.823 0.184 0.000 0.996 142 V HN 0.319 nan 8.190 nan 0.000 0.426 143 S N 3.000 118.755 115.700 0.092 0.000 2.596 143 S HA 0.692 5.162 4.470 0.000 0.000 0.318 143 S C -0.587 174.057 174.600 0.075 0.000 1.097 143 S CA -0.409 57.827 58.200 0.060 0.000 1.080 143 S CB 1.742 64.959 63.200 0.029 0.000 0.991 143 S HN 0.728 nan 8.310 nan 0.000 0.471 144 S N 3.180 118.910 115.700 0.050 0.000 2.472 144 S HA 0.682 5.152 4.470 0.000 0.000 0.303 144 S C 0.429 175.037 174.600 0.013 0.000 1.099 144 S CA -0.423 57.796 58.200 0.031 0.000 1.077 144 S CB 1.105 64.309 63.200 0.007 0.000 1.031 144 S HN 1.063 nan 8.310 nan 0.000 0.487 145 T N 2.540 117.102 114.554 0.013 0.000 2.701 145 T HA 0.328 4.678 4.350 0.000 0.000 0.303 145 T C 0.302 175.001 174.700 -0.001 0.000 1.030 145 T CA -0.486 61.619 62.100 0.008 0.000 1.010 145 T CB 0.064 68.942 68.868 0.016 0.000 1.007 145 T HN 0.737 nan 8.240 nan 0.000 0.532 146 Q N 0.001 119.798 119.800 -0.005 0.000 2.316 146 Q HA 0.472 4.812 4.340 0.000 0.000 0.215 146 Q C -0.384 175.606 176.000 -0.017 0.000 1.020 146 Q CA -1.231 54.560 55.803 -0.020 0.000 0.970 146 Q CB 0.245 28.969 28.738 -0.023 0.000 1.187 146 Q HN 0.494 nan 8.270 nan 0.000 0.546 147 L N 1.651 122.841 121.223 -0.055 0.000 2.418 147 L HA 0.214 4.554 4.340 0.000 0.000 0.274 147 L C -1.002 175.827 176.870 -0.068 0.000 1.135 147 L CA 0.029 54.817 54.840 -0.087 0.000 0.870 147 L CB 0.014 41.914 42.059 -0.265 0.000 1.154 147 L HN 0.495 nan 8.230 nan 0.000 0.462 148 I N 5.877 126.455 120.570 0.013 0.000 2.312 148 I HA 0.306 4.476 4.170 0.000 0.000 0.291 148 I C 0.655 176.879 176.117 0.178 0.000 1.031 148 I CA -0.022 61.316 61.300 0.064 0.000 1.293 148 I CB 0.528 38.572 38.000 0.072 0.000 1.403 148 I HN 0.490 nan 8.210 nan 0.000 0.484 149 R N 5.664 126.281 120.500 0.195 0.000 2.248 149 R HA 0.140 4.480 4.340 0.000 0.000 0.337 149 R C 0.402 176.746 176.300 0.074 0.000 1.085 149 R CA -0.265 56.007 56.100 0.287 0.000 0.934 149 R CB 0.315 30.750 30.300 0.224 0.000 1.034 149 R HN 0.574 nan 8.270 nan 0.000 0.465 150 N N 3.058 121.757 118.700 -0.002 0.000 2.443 150 N HA -0.098 4.642 4.740 0.000 0.000 0.184 150 N C 1.403 176.887 175.510 -0.043 0.000 1.037 150 N CA 1.111 54.142 53.050 -0.032 0.000 0.896 150 N CB 0.041 38.492 38.487 -0.060 0.000 0.959 150 N HN 0.890 nan 8.380 nan 0.000 0.442 151 G N 1.352 110.102 108.800 -0.084 0.000 2.550 151 G HA2 -0.358 3.602 3.960 0.000 0.000 0.233 151 G HA3 -0.358 3.602 3.960 0.000 0.000 0.233 151 G C 0.418 175.302 174.900 -0.026 0.000 1.170 151 G CA 0.590 45.652 45.100 -0.062 0.000 0.693 151 G HN 0.561 nan 8.290 nan 0.000 0.512 152 D N -0.460 119.943 120.400 0.006 0.000 2.395 152 D HA 0.214 4.854 4.640 0.000 0.000 0.250 152 D C 0.776 177.186 176.300 0.183 0.000 1.203 152 D CA -0.091 53.961 54.000 0.087 0.000 0.872 152 D CB -0.846 39.977 40.800 0.038 0.000 0.941 152 D HN 0.816 nan 8.370 nan 0.000 0.504 153 W N -0.387 120.796 121.300 -0.195 0.000 2.780 153 W HA -0.246 4.414 4.660 0.000 0.000 0.302 153 W C 0.167 176.493 176.519 -0.321 0.000 1.172 153 W CA 0.857 58.037 57.345 -0.275 0.000 0.574 153 W CB -2.370 26.911 29.460 -0.299 0.000 2.226 153 W HN 0.308 nan 8.180 nan 0.000 1.255 154 T N -3.510 110.894 114.554 -0.250 0.000 2.724 154 T HA 0.898 5.248 4.350 0.000 0.000 0.274 154 T C -0.456 173.817 174.700 -0.712 0.000 0.984 154 T CA -0.759 61.149 62.100 -0.319 0.000 1.024 154 T CB 2.666 71.458 68.868 -0.126 0.000 1.320 154 T HN -0.010 nan 8.240 nan 0.000 0.555 155 F N 0.123 119.782 119.950 -0.485 0.000 2.685 155 F HA 0.629 5.156 4.527 0.000 0.000 0.315 155 F C -0.969 174.417 175.800 -0.690 0.000 1.126 155 F CA -1.145 56.343 58.000 -0.854 0.000 0.950 155 F CB 2.551 40.511 39.000 -1.735 0.000 1.360 155 F HN 0.930 nan 8.300 nan 0.000 0.469 156 Q N 1.103 120.902 119.800 -0.002 0.000 2.403 156 Q HA 0.657 4.997 4.340 0.000 0.000 0.267 156 Q C -2.510 173.694 176.000 0.339 0.000 0.991 156 Q CA -0.874 55.140 55.803 0.351 0.000 0.906 156 Q CB 2.742 31.579 28.738 0.165 0.000 1.422 156 Q HN 0.603 nan 8.270 nan 0.000 0.400 157 V N 3.739 123.844 119.914 0.318 0.000 2.737 157 V HA 0.505 4.625 4.120 0.000 0.000 0.298 157 V C -2.087 174.029 176.094 0.037 0.000 1.163 157 V CA -0.535 61.846 62.300 0.136 0.000 0.925 157 V CB 1.731 33.623 31.823 0.114 0.000 1.037 157 V HN 0.757 nan 8.190 nan 0.000 0.433 158 L N 7.162 128.401 121.223 0.027 0.000 2.295 158 L HA 0.835 5.175 4.340 0.000 0.000 0.285 158 L C -0.099 176.777 176.870 0.011 0.000 1.035 158 L CA -0.671 54.173 54.840 0.006 0.000 0.806 158 L CB 1.374 43.449 42.059 0.026 0.000 1.214 158 L HN 0.360 nan 8.230 nan 0.000 0.426 159 V N 2.614 122.528 119.914 -0.000 0.000 2.435 159 V HA 0.591 4.711 4.120 0.000 0.000 0.290 159 V C 0.245 176.526 176.094 0.312 0.000 1.030 159 V CA -0.528 61.818 62.300 0.077 0.000 0.881 159 V CB 1.235 33.006 31.823 -0.086 0.000 0.983 159 V HN 0.789 nan 8.190 nan 0.000 0.445 160 M N 4.788 124.554 119.600 0.276 0.000 2.598 160 M HA 0.744 5.224 4.480 0.000 0.000 0.317 160 M C -0.887 175.505 176.300 0.154 0.000 1.201 160 M CA -0.548 54.879 55.300 0.212 0.000 0.971 160 M CB 2.101 34.736 32.600 0.059 0.000 1.657 160 M HN 0.615 nan 8.290 nan 0.000 0.470 161 L N 1.663 122.789 121.223 -0.162 0.000 2.596 161 L HA 0.375 4.715 4.340 0.000 0.000 0.265 161 L C -0.810 175.874 176.870 -0.310 0.000 0.962 161 L CA -0.330 54.297 54.840 -0.356 0.000 0.891 161 L CB 1.350 42.799 42.059 -1.016 0.000 1.248 161 L HN 0.729 nan 8.230 nan 0.000 0.410 162 E N 5.440 125.544 120.200 -0.161 0.000 2.338 162 E HA 0.480 4.830 4.350 0.000 0.000 0.272 162 E C -1.132 175.432 176.600 -0.060 0.000 1.029 162 E CA -0.100 56.233 56.400 -0.111 0.000 0.872 162 E CB 1.300 30.957 29.700 -0.072 0.000 1.015 162 E HN 0.731 nan 8.360 nan 0.000 0.417 163 M N 1.259 120.844 119.600 -0.026 0.000 3.815 163 M HA 0.354 4.834 4.480 0.000 0.000 0.347 163 M C -0.977 175.391 176.300 0.112 0.000 1.626 163 M CA -0.809 54.534 55.300 0.071 0.000 0.844 163 M CB 1.004 33.681 32.600 0.129 0.000 2.202 163 M HN 0.232 nan 8.290 nan 0.000 0.467 164 T N -1.650 112.995 114.554 0.152 0.000 2.934 164 T HA 0.615 4.965 4.350 0.000 0.000 0.328 164 T C -2.868 171.920 174.700 0.147 0.000 1.068 164 T CA -1.480 60.690 62.100 0.117 0.000 1.018 164 T CB 0.486 69.397 68.868 0.073 0.000 1.009 164 T HN 0.567 nan 8.240 nan 0.000 0.471 165 P HA -0.019 nan 4.420 nan 0.000 0.225 165 P C -0.288 177.060 177.300 0.081 0.000 1.054 165 P CA 0.339 63.536 63.100 0.163 0.000 1.244 165 P CB -0.168 31.626 31.700 0.156 0.000 1.310 166 R N 2.309 122.889 120.500 0.133 0.000 2.460 166 R HA 0.402 4.742 4.340 0.000 0.000 0.303 166 R C 0.681 176.991 176.300 0.016 0.000 0.968 166 R CA -0.954 55.179 56.100 0.056 0.000 0.889 166 R CB 1.882 32.221 30.300 0.064 0.000 1.123 166 R HN 0.287 nan 8.270 nan 0.000 0.455 167 R N 1.191 121.669 120.500 -0.038 0.000 2.490 167 R HA 0.162 4.502 4.340 0.000 0.000 0.280 167 R C 0.514 176.781 176.300 -0.055 0.000 1.077 167 R CA 1.285 57.344 56.100 -0.069 0.000 1.065 167 R CB 0.923 31.181 30.300 -0.070 0.000 1.003 167 R HN 0.884 nan 8.270 nan 0.000 0.470 168 G N 2.674 111.434 108.800 -0.066 0.000 2.253 168 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 168 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 168 G C 0.085 174.943 174.900 -0.069 0.000 0.998 168 G CA 0.425 45.489 45.100 -0.060 0.000 0.621 168 G HN 0.632 nan 8.290 nan 0.000 0.524 169 E N 0.909 121.069 120.200 -0.067 0.000 2.180 169 E HA 0.450 4.800 4.350 0.000 0.000 0.283 169 E C 0.614 177.100 176.600 -0.189 0.000 1.061 169 E CA -0.479 55.837 56.400 -0.139 0.000 0.861 169 E CB 0.853 30.486 29.700 -0.111 0.000 1.056 169 E HN 0.181 nan 8.360 nan 0.000 0.407 170 V N 5.420 125.209 119.914 -0.209 0.000 2.572 170 V HA -0.046 4.074 4.120 0.000 0.000 0.291 170 V C -0.534 175.440 176.094 -0.199 0.000 1.039 170 V CA 0.355 62.586 62.300 -0.115 0.000 1.055 170 V CB -0.017 31.759 31.823 -0.078 0.000 0.969 170 V HN 0.595 nan 8.190 nan 0.000 0.482 171 Y N 2.541 122.977 120.300 0.226 0.000 2.594 171 Y HA 0.428 4.978 4.550 0.000 0.000 0.338 171 Y C 0.573 176.768 175.900 0.493 0.000 1.019 171 Y CA -0.548 57.773 58.100 0.369 0.000 1.306 171 Y CB 1.584 40.352 38.460 0.513 0.000 1.094 171 Y HN 0.690 nan 8.280 nan 0.000 0.534 172 T N 0.117 115.047 114.554 0.627 0.000 2.945 172 T HA 0.439 4.789 4.350 0.000 0.000 0.286 172 T C -0.901 174.128 174.700 0.548 0.000 1.025 172 T CA -0.682 61.751 62.100 0.555 0.000 1.039 172 T CB 1.886 71.042 68.868 0.481 0.000 1.068 172 T HN 0.553 nan 8.240 nan 0.000 0.497 173 c N 2.574 121.291 118.600 0.195 0.000 2.344 173 c HA 0.466 5.036 4.570 0.000 0.000 0.326 173 c C -0.299 173.708 174.090 -0.138 0.000 1.201 173 c CA -0.663 55.521 56.329 -0.242 0.000 1.410 173 c CB -1.266 40.875 42.510 -0.615 0.000 2.070 173 c HN 1.036 nan 8.230 nan 0.000 0.445 174 H N 4.026 122.899 119.070 -0.328 0.000 3.008 174 H HA 0.393 4.949 4.556 0.000 0.000 0.268 174 H C -0.210 174.957 175.328 -0.268 0.000 1.323 174 H CA 0.259 56.131 56.048 -0.292 0.000 1.401 174 H CB 0.303 29.787 29.762 -0.465 0.000 1.556 174 H HN 0.511 nan 8.280 nan 0.000 0.502 175 V N 5.576 125.248 119.914 -0.404 0.000 2.356 175 V HA 0.101 4.221 4.120 0.000 0.000 0.258 175 V C 0.453 176.294 176.094 -0.423 0.000 1.065 175 V CA -0.253 61.818 62.300 -0.381 0.000 0.935 175 V CB 0.429 32.078 31.823 -0.289 0.000 1.061 175 V HN 0.750 nan 8.190 nan 0.000 0.484 176 E N 4.137 124.099 120.200 -0.397 0.000 2.175 176 E HA 0.500 4.850 4.350 0.000 0.000 0.278 176 E C -0.810 175.722 176.600 -0.114 0.000 0.969 176 E CA -0.445 55.779 56.400 -0.293 0.000 0.796 176 E CB 1.038 30.576 29.700 -0.271 0.000 1.104 176 E HN 0.752 nan 8.360 nan 0.000 0.395 177 H N 3.388 122.350 119.070 -0.180 0.000 3.094 177 H HA 0.155 4.711 4.556 0.000 0.000 0.346 177 H C -2.426 172.864 175.328 -0.063 0.000 1.238 177 H CA -1.650 54.323 56.048 -0.126 0.000 1.209 177 H CB 2.227 31.900 29.762 -0.148 0.000 1.911 177 H HN 0.312 nan 8.280 nan 0.000 0.540 178 P HA -0.084 nan 4.420 nan 0.000 0.229 178 P C 1.045 178.324 177.300 -0.034 0.000 1.160 178 P CA 1.021 63.988 63.100 -0.222 0.000 0.777 178 P CB 0.080 31.622 31.700 -0.263 0.000 0.814 179 S N -0.595 115.219 115.700 0.190 0.000 2.803 179 S HA 0.121 4.591 4.470 0.000 0.000 0.226 179 S C 0.347 175.055 174.600 0.180 0.000 0.962 179 S CA -0.183 58.195 58.200 0.296 0.000 0.968 179 S CB -1.502 61.987 63.200 0.481 0.000 0.786 179 S HN 0.066 nan 8.310 nan 0.000 0.527 180 L N -2.626 118.666 121.223 0.115 0.000 2.526 180 L HA 0.561 4.902 4.340 0.000 0.000 0.263 180 L C 0.520 177.406 176.870 0.027 0.000 0.943 180 L CA -0.974 53.902 54.840 0.060 0.000 0.859 180 L CB 1.240 43.327 42.059 0.047 0.000 1.313 180 L HN -0.300 nan 8.230 nan 0.000 0.406 181 K N 0.575 120.988 120.400 0.022 0.000 2.147 181 K HA 0.076 4.396 4.320 0.000 0.000 0.205 181 K C -0.236 176.371 176.600 0.011 0.000 1.049 181 K CA 1.284 57.580 56.287 0.014 0.000 0.936 181 K CB 0.131 32.642 32.500 0.017 0.000 0.722 181 K HN 0.776 nan 8.250 nan 0.000 0.446 182 S N 1.283 116.990 115.700 0.011 0.000 2.720 182 S HA 0.266 4.736 4.470 0.000 0.000 0.278 182 S C -2.760 171.837 174.600 -0.005 0.000 1.172 182 S CA -1.495 56.714 58.200 0.014 0.000 1.019 182 S CB 1.744 64.963 63.200 0.032 0.000 1.049 182 S HN -0.037 nan 8.310 nan 0.000 0.483 183 P HA -0.071 nan 4.420 nan 0.000 0.264 183 P C -0.784 176.468 177.300 -0.081 0.000 1.139 183 P CA 0.536 63.547 63.100 -0.149 0.000 0.754 183 P CB 0.215 31.691 31.700 -0.374 0.000 0.737 184 I N 3.318 123.829 120.570 -0.099 0.000 2.291 184 I HA 0.078 4.248 4.170 0.000 0.000 0.292 184 I C 0.757 176.837 176.117 -0.062 0.000 1.064 184 I CA -0.119 61.151 61.300 -0.051 0.000 1.269 184 I CB 0.525 38.496 38.000 -0.049 0.000 1.418 184 I HN 0.347 nan 8.210 nan 0.000 0.485 185 T N 3.653 118.213 114.554 0.010 0.000 2.867 185 T HA 0.621 4.971 4.350 0.000 0.000 0.282 185 T C -0.346 174.394 174.700 0.066 0.000 1.000 185 T CA -0.724 61.405 62.100 0.049 0.000 1.042 185 T CB 2.067 71.045 68.868 0.184 0.000 0.973 185 T HN 0.137 nan 8.240 nan 0.000 0.465 186 V N 2.484 122.434 119.914 0.060 0.000 2.448 186 V HA 0.412 4.532 4.120 0.000 0.000 0.295 186 V C -0.110 176.113 176.094 0.215 0.000 1.025 186 V CA -0.849 61.515 62.300 0.106 0.000 0.859 186 V CB 1.500 33.360 31.823 0.062 0.000 0.988 186 V HN 0.965 nan 8.190 nan 0.000 0.431 187 E N 3.343 123.683 120.200 0.233 0.000 2.146 187 E HA 0.151 4.501 4.350 0.000 0.000 0.282 187 E C -0.301 176.519 176.600 0.367 0.000 0.989 187 E CA -0.508 56.074 56.400 0.305 0.000 0.799 187 E CB 1.457 31.282 29.700 0.209 0.000 1.088 187 E HN 0.719 nan 8.360 nan 0.000 0.397 188 W N 4.581 126.034 121.300 0.256 0.000 1.647 188 W HA -0.070 4.590 4.660 0.000 0.000 0.280 188 W C 0.091 176.688 176.519 0.130 0.000 0.889 188 W CA 0.980 58.440 57.345 0.193 0.000 0.967 188 W CB 0.062 29.628 29.460 0.177 0.000 1.083 188 W HN 0.505 nan 8.180 nan 0.000 0.513 189 R N -1.014 119.242 120.500 -0.405 0.000 2.116 189 R HA 0.331 4.671 4.340 0.000 0.000 0.189 189 R C -0.356 175.227 176.300 -1.195 0.000 0.890 189 R CA 0.368 56.135 56.100 -0.555 0.000 0.733 189 R CB -1.153 28.991 30.300 -0.261 0.000 1.467 189 R HN 0.383 nan 8.270 nan 0.000 0.291 190 A N 0.000 122.209 122.820 -1.019 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.425 52.037 -1.019 0.000 0.836 190 A CB 0.000 18.843 19.000 -0.261 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486