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 1fbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSIYLCRHGE SELNLRGRIG GDSGLSARGK QYAYALANFI RSQGISSLKV DATA SEQUENCE WTSHXKRTIQ TAEALGVPYE QWKALNEIDA GVCEEXTYEE IQEHYPEEFA DATA SEQUENCE LRDQDKYRYR YPKGESYEDL VQRLEPVIXE LERQENVLVI CHQAVXRCLL DATA SEQUENCE AYFLDKSSDE LPYLKCPLHT VLKLTPVAYG CRVESIYLNV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.244 176.300 -0.094 0.000 0.893 1 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 1 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 2 S N 1.982 117.629 115.700 -0.089 0.000 2.536 2 S HA 0.619 5.089 4.470 0.000 0.000 0.287 2 S C -0.566 173.924 174.600 -0.185 0.000 1.101 2 S CA -0.787 57.305 58.200 -0.181 0.000 0.950 2 S CB 1.252 64.335 63.200 -0.196 0.000 1.056 2 S HN 0.431 nan 8.310 nan 0.000 0.481 3 I N 3.308 123.681 120.570 -0.329 0.000 2.382 3 I HA 0.347 4.517 4.170 0.000 0.000 0.286 3 I C -1.404 174.555 176.117 -0.263 0.000 1.002 3 I CA -0.607 60.523 61.300 -0.283 0.000 1.135 3 I CB 0.992 38.696 38.000 -0.493 0.000 1.288 3 I HN 0.562 nan 8.210 nan 0.000 0.448 4 Y N 6.606 126.832 120.300 -0.122 0.000 2.335 4 Y HA 0.535 5.086 4.550 0.000 0.000 0.339 4 Y C -0.097 175.779 175.900 -0.039 0.000 0.987 4 Y CA -0.520 57.555 58.100 -0.042 0.000 1.140 4 Y CB 1.186 39.656 38.460 0.017 0.000 1.173 4 Y HN 0.324 nan 8.280 nan 0.000 0.486 5 L N 5.110 126.396 121.223 0.104 0.000 2.333 5 L HA 0.746 5.087 4.340 0.000 0.000 0.280 5 L C -0.500 176.421 176.870 0.086 0.000 1.004 5 L CA -0.747 54.142 54.840 0.082 0.000 0.820 5 L CB 1.282 43.381 42.059 0.067 0.000 1.247 5 L HN 0.831 nan 8.230 nan 0.000 0.416 6 C N 2.013 121.358 119.300 0.074 0.000 3.288 6 C HA 0.802 5.262 4.460 0.000 0.000 0.318 6 C C -0.701 174.288 174.990 -0.001 0.000 1.356 6 C CA -1.047 58.006 59.018 0.059 0.000 1.359 6 C CB 2.313 30.135 27.740 0.136 0.000 1.688 6 C HN 1.003 nan 8.230 nan 0.000 0.467 7 R N 0.364 120.810 120.500 -0.090 0.000 2.828 7 R HA 0.738 5.078 4.340 0.000 0.000 0.264 7 R C -0.197 175.917 176.300 -0.310 0.000 1.022 7 R CA -0.355 55.610 56.100 -0.224 0.000 1.021 7 R CB 0.386 30.500 30.300 -0.310 0.000 1.163 7 R HN 1.028 nan 8.270 nan 0.000 0.494 8 H N -0.445 118.599 119.070 -0.043 0.000 3.107 8 H HA 0.110 4.666 4.556 0.000 0.000 0.342 8 H C 0.571 175.919 175.328 0.034 0.000 1.076 8 H CA 0.277 56.331 56.048 0.010 0.000 1.356 8 H CB -0.104 29.650 29.762 -0.014 0.000 1.281 8 H HN 0.888 nan 8.280 nan 0.000 0.604 9 G N 1.030 109.940 108.800 0.183 0.000 2.664 9 G HA2 0.003 3.963 3.960 0.000 0.000 0.242 9 G HA3 0.003 3.963 3.960 0.000 0.000 0.242 9 G C -0.406 174.679 174.900 0.308 0.000 1.225 9 G CA -0.334 44.870 45.100 0.174 0.000 0.849 9 G HN 0.980 nan 8.290 nan 0.000 0.581 10 E N -0.055 120.353 120.200 0.346 0.000 2.820 10 E HA 0.043 4.393 4.350 0.000 0.000 0.251 10 E C 0.991 177.719 176.600 0.212 0.000 0.944 10 E CA 0.203 56.721 56.400 0.197 0.000 0.955 10 E CB 0.189 29.928 29.700 0.065 0.000 0.904 10 E HN 0.494 nan 8.360 nan 0.000 0.513 11 S N 3.904 119.727 115.700 0.205 0.000 2.681 11 S HA 0.138 4.608 4.470 0.000 0.000 0.270 11 S C 0.943 175.579 174.600 0.059 0.000 1.209 11 S CA -0.743 57.511 58.200 0.089 0.000 0.988 11 S CB 1.407 64.594 63.200 -0.021 0.000 1.006 11 S HN 0.632 nan 8.310 nan 0.000 0.558 12 E N -0.184 120.035 120.200 0.032 0.000 2.106 12 E HA -0.064 4.286 4.350 0.000 0.000 0.192 12 E C 1.813 178.426 176.600 0.020 0.000 0.984 12 E CA 0.732 57.148 56.400 0.026 0.000 0.806 12 E CB -0.406 29.303 29.700 0.016 0.000 0.750 12 E HN 0.489 nan 8.360 nan 0.000 0.458 13 L N 1.419 122.648 121.223 0.010 0.000 2.141 13 L HA -0.109 4.231 4.340 0.000 0.000 0.209 13 L C 1.713 178.598 176.870 0.025 0.000 1.094 13 L CA 1.319 56.163 54.840 0.006 0.000 0.763 13 L CB -1.015 41.036 42.059 -0.013 0.000 0.908 13 L HN 0.125 nan 8.230 nan 0.000 0.437 14 N N -0.968 117.760 118.700 0.046 0.000 2.120 14 N HA -0.211 4.529 4.740 0.000 0.000 0.188 14 N C 1.674 177.211 175.510 0.046 0.000 1.024 14 N CA 0.609 53.699 53.050 0.065 0.000 0.852 14 N CB -0.132 38.412 38.487 0.095 0.000 1.003 14 N HN 0.118 nan 8.380 nan 0.000 0.424 15 L N 1.507 122.754 121.223 0.040 0.000 2.131 15 L HA -0.072 4.268 4.340 0.000 0.000 0.210 15 L C 1.559 178.447 176.870 0.030 0.000 1.092 15 L CA 1.577 56.436 54.840 0.032 0.000 0.759 15 L CB -0.202 41.877 42.059 0.034 0.000 0.903 15 L HN 0.086 nan 8.230 nan 0.000 0.435 16 R N -1.153 119.364 120.500 0.028 0.000 2.317 16 R HA 0.292 4.633 4.340 0.000 0.000 0.208 16 R C 1.078 177.396 176.300 0.029 0.000 0.914 16 R CA 0.588 56.702 56.100 0.023 0.000 1.060 16 R CB 0.036 30.345 30.300 0.014 0.000 1.015 16 R HN 0.396 nan 8.270 nan 0.000 0.498 17 G N 2.042 110.867 108.800 0.042 0.000 2.160 17 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 17 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 17 G C -0.269 174.648 174.900 0.029 0.000 1.022 17 G CA -0.124 45.014 45.100 0.064 0.000 0.741 17 G HN 0.247 nan 8.290 nan 0.000 0.508 18 R N -0.257 120.243 120.500 0.001 0.000 2.532 18 R HA 0.713 5.053 4.340 0.000 0.000 0.295 18 R C 1.139 177.409 176.300 -0.049 0.000 0.968 18 R CA -0.620 55.451 56.100 -0.049 0.000 0.916 18 R CB 1.482 31.757 30.300 -0.041 0.000 1.124 18 R HN 0.521 nan 8.270 nan 0.000 0.463 19 I N -1.319 119.189 120.570 -0.104 0.000 3.078 19 I HA 0.622 4.792 4.170 0.000 0.000 0.318 19 I C 0.864 176.942 176.117 -0.064 0.000 1.016 19 I CA -0.293 60.964 61.300 -0.072 0.000 1.130 19 I CB 0.685 38.616 38.000 -0.116 0.000 1.397 19 I HN 0.753 nan 8.210 nan 0.000 0.570 20 G N 1.606 110.374 108.800 -0.054 0.000 2.574 20 G HA2 0.187 4.147 3.960 0.000 0.000 0.295 20 G HA3 0.187 4.147 3.960 0.000 0.000 0.295 20 G C 0.463 175.314 174.900 -0.081 0.000 1.300 20 G CA 0.310 45.362 45.100 -0.079 0.000 0.944 20 G HN 2.573 nan 8.290 nan 0.000 0.551 21 G N -1.989 106.761 108.800 -0.083 0.000 2.660 21 G HA2 0.351 4.311 3.960 0.000 0.000 0.247 21 G HA3 0.351 4.311 3.960 0.000 0.000 0.247 21 G C -0.257 174.597 174.900 -0.076 0.000 1.328 21 G CA 0.843 45.901 45.100 -0.070 0.000 0.884 21 G HN 1.950 nan 8.290 nan 0.000 0.531 22 D N -0.191 120.176 120.400 -0.055 0.000 3.078 22 D HA 0.430 5.070 4.640 0.000 0.000 0.363 22 D C 1.041 177.321 176.300 -0.032 0.000 1.391 22 D CA 0.690 54.663 54.000 -0.044 0.000 0.754 22 D CB -0.182 40.602 40.800 -0.027 0.000 1.238 22 D HN 0.852 nan 8.370 nan 0.000 0.500 23 S N -1.570 114.105 115.700 -0.041 0.000 2.634 23 S HA 0.769 5.240 4.470 0.000 0.000 0.261 23 S C 0.919 175.504 174.600 -0.024 0.000 1.271 23 S CA -0.369 57.816 58.200 -0.026 0.000 0.985 23 S CB 1.728 64.915 63.200 -0.022 0.000 0.968 23 S HN 0.138 nan 8.310 nan 0.000 0.568 24 G N -0.644 108.153 108.800 -0.005 0.000 2.552 24 G HA2 0.559 4.520 3.960 0.000 0.000 0.318 24 G HA3 0.559 4.520 3.960 0.000 0.000 0.318 24 G C -0.772 174.139 174.900 0.019 0.000 1.240 24 G CA -1.013 44.089 45.100 0.004 0.000 1.002 24 G HN 0.559 nan 8.290 nan 0.000 0.493 25 L N 0.745 121.988 121.223 0.033 0.000 2.483 25 L HA 0.221 4.562 4.340 0.000 0.000 0.276 25 L C 1.434 178.336 176.870 0.054 0.000 1.213 25 L CA 0.014 54.890 54.840 0.061 0.000 0.843 25 L CB 0.841 42.926 42.059 0.043 0.000 1.107 25 L HN 0.663 nan 8.230 nan 0.000 0.487 26 S N 1.983 117.728 115.700 0.075 0.000 2.707 26 S HA 0.606 5.076 4.470 0.000 0.000 0.276 26 S C 1.243 175.883 174.600 0.068 0.000 1.179 26 S CA -0.268 57.972 58.200 0.066 0.000 0.992 26 S CB 0.907 64.152 63.200 0.074 0.000 1.030 26 S HN 0.742 nan 8.310 nan 0.000 0.554 27 A N 1.755 124.614 122.820 0.064 0.000 1.869 27 A HA -0.234 4.087 4.320 0.000 0.000 0.218 27 A C 2.247 179.881 177.584 0.084 0.000 1.203 27 A CA 2.287 54.365 52.037 0.068 0.000 0.638 27 A CB -1.248 17.791 19.000 0.066 0.000 0.831 27 A HN 1.010 nan 8.150 nan 0.000 0.450 28 R N -0.432 120.132 120.500 0.106 0.000 2.280 28 R HA 0.136 4.477 4.340 0.000 0.000 0.207 28 R C 1.853 178.262 176.300 0.181 0.000 1.043 28 R CA 1.219 57.404 56.100 0.142 0.000 1.006 28 R CB -0.843 29.555 30.300 0.164 0.000 0.885 28 R HN 0.342 nan 8.270 nan 0.000 0.467 29 G N 1.538 110.439 108.800 0.167 0.000 2.403 29 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 29 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 29 G C 1.171 176.112 174.900 0.068 0.000 1.154 29 G CA 0.376 45.593 45.100 0.195 0.000 0.784 29 G HN 0.305 nan 8.290 nan 0.000 0.538 30 K N -0.150 120.240 120.400 -0.017 0.000 2.057 30 K HA -0.025 4.295 4.320 0.000 0.000 0.206 30 K C 2.596 179.006 176.600 -0.316 0.000 1.050 30 K CA 0.864 57.021 56.287 -0.218 0.000 0.935 30 K CB -0.067 32.331 32.500 -0.170 0.000 0.715 30 K HN 0.080 nan 8.250 nan 0.000 0.439 31 Q N -0.295 119.481 119.800 -0.039 0.000 2.291 31 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 31 Q C 1.732 177.726 176.000 -0.011 0.000 0.976 31 Q CA 1.300 57.152 55.803 0.083 0.000 0.875 31 Q CB -0.181 28.628 28.738 0.119 0.000 0.927 31 Q HN 0.476 nan 8.270 nan 0.000 0.450 32 Y N 0.276 120.435 120.300 -0.235 0.000 2.314 32 Y HA 0.086 4.636 4.550 0.001 0.000 0.294 32 Y C 2.103 177.848 175.900 -0.260 0.000 1.119 32 Y CA 0.990 58.861 58.100 -0.382 0.000 1.179 32 Y CB -0.247 37.696 38.460 -0.862 0.000 1.025 32 Y HN 0.035 nan 8.280 nan 0.000 0.541 33 A N 0.075 122.699 122.820 -0.326 0.000 1.908 33 A HA -0.209 4.111 4.320 0.000 0.000 0.218 33 A C 1.877 179.259 177.584 -0.335 0.000 1.181 33 A CA 1.996 53.808 52.037 -0.375 0.000 0.627 33 A CB -1.344 17.438 19.000 -0.363 0.000 0.818 33 A HN 0.615 nan 8.150 nan 0.000 0.445 34 Y N -0.370 119.830 120.300 -0.166 0.000 2.133 34 Y HA 0.008 4.558 4.550 0.001 0.000 0.287 34 Y C 2.976 178.774 175.900 -0.171 0.000 1.134 34 Y CA 0.338 58.359 58.100 -0.131 0.000 1.133 34 Y CB -1.188 37.226 38.460 -0.078 0.000 0.987 34 Y HN 0.300 nan 8.280 nan 0.000 0.502 35 A N -0.293 122.492 122.820 -0.059 0.000 2.024 35 A HA -0.163 4.157 4.320 0.000 0.000 0.220 35 A C 2.230 179.697 177.584 -0.195 0.000 1.164 35 A CA 1.562 53.526 52.037 -0.122 0.000 0.643 35 A CB -1.012 17.899 19.000 -0.148 0.000 0.806 35 A HN 0.420 nan 8.150 nan 0.000 0.451 36 L N -0.492 120.484 121.223 -0.411 0.000 2.109 36 L HA 0.046 4.387 4.340 0.000 0.000 0.207 36 L C 2.590 179.398 176.870 -0.104 0.000 1.086 36 L CA 2.021 56.648 54.840 -0.356 0.000 0.760 36 L CB -0.747 40.936 42.059 -0.626 0.000 0.910 36 L HN 0.301 nan 8.230 nan 0.000 0.437 37 A N -0.482 122.279 122.820 -0.098 0.000 1.933 37 A HA -0.214 4.106 4.320 0.000 0.000 0.218 37 A C 2.058 179.622 177.584 -0.033 0.000 1.175 37 A CA 1.905 53.917 52.037 -0.041 0.000 0.628 37 A CB -0.841 18.165 19.000 0.009 0.000 0.814 37 A HN 0.591 nan 8.150 nan 0.000 0.444 38 N N -1.190 117.501 118.700 -0.016 0.000 2.142 38 N HA -0.089 4.652 4.740 0.000 0.000 0.186 38 N C 1.357 176.862 175.510 -0.008 0.000 1.023 38 N CA 1.580 54.622 53.050 -0.013 0.000 0.852 38 N CB -0.396 38.091 38.487 0.001 0.000 0.998 38 N HN 0.546 nan 8.380 nan 0.000 0.424 39 F N 1.318 121.207 119.950 -0.101 0.000 2.113 39 F HA -0.067 4.460 4.527 0.001 0.000 0.297 39 F C 1.814 177.554 175.800 -0.101 0.000 1.103 39 F CA 1.059 59.009 58.000 -0.085 0.000 1.248 39 F CB -0.168 38.780 39.000 -0.085 0.000 0.999 39 F HN -0.066 nan 8.300 nan 0.000 0.475 40 I N 0.779 121.215 120.570 -0.224 0.000 2.163 40 I HA -0.267 3.903 4.170 0.000 0.000 0.243 40 I C 2.548 178.476 176.117 -0.315 0.000 1.085 40 I CA 1.483 62.576 61.300 -0.346 0.000 1.347 40 I CB -1.323 36.568 38.000 -0.181 0.000 1.044 40 I HN 0.226 nan 8.210 nan 0.000 0.408 41 R N 0.738 121.119 120.500 -0.198 0.000 2.081 41 R HA -0.124 4.217 4.340 0.000 0.000 0.235 41 R C 2.267 178.465 176.300 -0.170 0.000 1.131 41 R CA 1.778 57.787 56.100 -0.152 0.000 0.960 41 R CB -0.235 30.008 30.300 -0.095 0.000 0.856 41 R HN 0.475 nan 8.270 nan 0.000 0.436 42 S N 0.104 115.685 115.700 -0.198 0.000 2.607 42 S HA -0.000 4.470 4.470 0.000 0.000 0.224 42 S C 1.517 175.977 174.600 -0.234 0.000 0.969 42 S CA 0.309 58.403 58.200 -0.176 0.000 0.927 42 S CB 0.285 63.408 63.200 -0.129 0.000 0.772 42 S HN 0.198 nan 8.310 nan 0.000 0.533 43 Q N 1.079 120.674 119.800 -0.342 0.000 2.398 43 Q HA 0.194 4.534 4.340 0.000 0.000 0.204 43 Q C 1.206 177.098 176.000 -0.180 0.000 0.932 43 Q CA 0.619 56.228 55.803 -0.323 0.000 0.916 43 Q CB -0.369 28.072 28.738 -0.495 0.000 1.024 43 Q HN 0.784 nan 8.270 nan 0.000 0.504 44 G N 2.463 111.164 108.800 -0.164 0.000 2.370 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.293 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.293 44 G C -0.148 174.698 174.900 -0.090 0.000 0.992 44 G CA 0.125 45.160 45.100 -0.107 0.000 1.247 44 G HN 0.273 nan 8.290 nan 0.000 0.505 45 I N 1.158 121.662 120.570 -0.111 0.000 2.353 45 I HA 0.318 4.489 4.170 0.000 0.000 0.293 45 I C 1.092 177.172 176.117 -0.060 0.000 0.992 45 I CA -0.505 60.746 61.300 -0.082 0.000 1.268 45 I CB 1.646 39.573 38.000 -0.122 0.000 1.387 45 I HN 0.419 nan 8.210 nan 0.000 0.478 46 S N 3.516 119.194 115.700 -0.036 0.000 2.481 46 S HA 0.165 4.635 4.470 0.000 0.000 0.276 46 S C 0.487 175.073 174.600 -0.022 0.000 1.247 46 S CA -0.678 57.506 58.200 -0.026 0.000 1.053 46 S CB 0.831 64.022 63.200 -0.016 0.000 0.925 46 S HN 0.702 nan 8.310 nan 0.000 0.491 47 S N 1.114 116.802 115.700 -0.020 0.000 3.447 47 S HA -0.172 4.298 4.470 0.000 0.000 0.371 47 S C -0.044 174.546 174.600 -0.016 0.000 0.951 47 S CA 0.179 58.373 58.200 -0.011 0.000 1.269 47 S CB -1.625 61.576 63.200 0.002 0.000 0.919 47 S HN 0.944 nan 8.310 nan 0.000 0.516 48 L N 2.006 123.207 121.223 -0.037 0.000 2.418 48 L HA 0.291 4.632 4.340 0.000 0.000 0.274 48 L C 0.477 177.326 176.870 -0.036 0.000 1.135 48 L CA 0.773 55.577 54.840 -0.059 0.000 0.870 48 L CB 0.349 42.345 42.059 -0.106 0.000 1.154 48 L HN 0.199 nan 8.230 nan 0.000 0.462 49 K N 3.860 124.227 120.400 -0.055 0.000 2.174 49 K HA 0.508 4.828 4.320 0.000 0.000 0.275 49 K C -1.219 175.339 176.600 -0.071 0.000 1.015 49 K CA -0.652 55.625 56.287 -0.017 0.000 0.933 49 K CB 1.548 34.027 32.500 -0.034 0.000 1.025 49 K HN 0.454 nan 8.250 nan 0.000 0.463 50 V N 3.984 123.960 119.914 0.103 0.000 2.443 50 V HA 0.285 4.405 4.120 0.000 0.000 0.293 50 V C -0.998 175.357 176.094 0.434 0.000 1.021 50 V CA -0.933 61.456 62.300 0.148 0.000 0.848 50 V CB 0.907 32.833 31.823 0.172 0.000 0.998 50 V HN 0.680 nan 8.190 nan 0.000 0.424 51 W N 2.316 123.714 121.300 0.162 0.000 2.570 51 W HA 0.804 5.464 4.660 0.000 0.000 0.337 51 W C 0.325 176.921 176.519 0.129 0.000 1.067 51 W CA -0.824 56.651 57.345 0.217 0.000 1.229 51 W CB 1.741 31.320 29.460 0.199 0.000 1.355 51 W HN 0.407 nan 8.180 nan 0.000 0.555 52 T N 0.876 115.658 114.554 0.381 0.000 2.883 52 T HA 0.440 4.790 4.350 0.000 0.000 0.301 52 T C -0.031 174.768 174.700 0.165 0.000 1.158 52 T CA -0.459 61.736 62.100 0.160 0.000 1.007 52 T CB 1.456 70.317 68.868 -0.011 0.000 1.186 52 T HN 0.324 nan 8.240 nan 0.000 0.499 53 S N 0.778 116.550 115.700 0.120 0.000 2.671 53 S HA 0.578 5.048 4.470 0.000 0.000 0.272 53 S C 0.040 174.696 174.600 0.094 0.000 1.174 53 S CA -0.382 57.924 58.200 0.177 0.000 1.004 53 S CB 0.303 63.699 63.200 0.326 0.000 1.077 53 S HN 0.728 nan 8.310 nan 0.000 0.553 57 R N 1.413 121.918 120.500 0.009 0.000 2.139 57 R HA -0.072 4.268 4.340 0.000 0.000 0.243 57 R C 1.477 177.813 176.300 0.059 0.000 1.145 57 R CA 2.044 58.144 56.100 -0.000 0.000 0.976 57 R CB -0.762 29.433 30.300 -0.175 0.000 0.866 57 R HN 0.036 nan 8.270 nan 0.000 0.449 58 T N 2.427 117.009 114.554 0.047 0.000 2.770 58 T HA 0.028 4.378 4.350 0.000 0.000 0.258 58 T C 1.966 176.608 174.700 -0.096 0.000 1.039 58 T CA 1.282 63.380 62.100 -0.003 0.000 1.143 58 T CB -0.171 68.686 68.868 -0.018 0.000 0.866 58 T HN 0.466 nan 8.240 nan 0.000 0.428 59 I N 0.361 120.877 120.570 -0.090 0.000 2.226 59 I HA -0.217 3.953 4.170 0.000 0.000 0.245 59 I C 2.355 178.370 176.117 -0.170 0.000 1.100 59 I CA 1.603 62.786 61.300 -0.196 0.000 1.374 59 I CB -0.582 37.422 38.000 0.007 0.000 1.057 59 I HN 0.232 nan 8.210 nan 0.000 0.413 60 Q N 0.507 120.272 119.800 -0.059 0.000 2.096 60 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 60 Q C 2.407 178.362 176.000 -0.075 0.000 0.982 60 Q CA 2.501 58.281 55.803 -0.038 0.000 0.850 60 Q CB -0.307 28.425 28.738 -0.010 0.000 0.901 60 Q HN 0.685 nan 8.270 nan 0.000 0.422 61 T N -0.198 114.314 114.554 -0.071 0.000 2.857 61 T HA -0.047 4.303 4.350 0.000 0.000 0.266 61 T C 1.769 176.391 174.700 -0.130 0.000 1.048 61 T CA 1.143 63.198 62.100 -0.074 0.000 1.139 61 T CB -0.085 68.800 68.868 0.028 0.000 0.874 61 T HN 0.348 nan 8.240 nan 0.000 0.455 62 A N 1.281 123.964 122.820 -0.227 0.000 1.930 62 A HA -0.022 4.298 4.320 0.000 0.000 0.217 62 A C 2.268 179.776 177.584 -0.126 0.000 1.175 62 A CA 1.401 53.257 52.037 -0.302 0.000 0.627 62 A CB -0.562 17.950 19.000 -0.815 0.000 0.815 62 A HN 0.495 nan 8.150 nan 0.000 0.443 63 E N 0.040 120.191 120.200 -0.082 0.000 2.187 63 E HA -0.207 4.143 4.350 0.000 0.000 0.199 63 E C 1.983 178.634 176.600 0.085 0.000 1.004 63 E CA 1.286 57.749 56.400 0.106 0.000 0.813 63 E CB -0.394 29.354 29.700 0.080 0.000 0.736 63 E HN 0.597 nan 8.360 nan 0.000 0.468 64 A N 0.136 122.968 122.820 0.020 0.000 2.238 64 A HA 0.065 4.385 4.320 0.000 0.000 0.208 64 A C 2.088 179.717 177.584 0.075 0.000 1.177 64 A CA 0.082 52.158 52.037 0.067 0.000 0.804 64 A CB -0.254 18.728 19.000 -0.031 0.000 0.823 64 A HN 0.135 nan 8.150 nan 0.000 0.482 65 L N -1.908 119.343 121.223 0.048 0.000 2.240 65 L HA 0.121 4.461 4.340 0.000 0.000 0.211 65 L C 2.190 179.088 176.870 0.046 0.000 1.106 65 L CA 0.932 55.792 54.840 0.034 0.000 0.793 65 L CB -0.282 41.793 42.059 0.027 0.000 0.927 65 L HN 0.546 nan 8.230 nan 0.000 0.446 66 G N -0.062 108.782 108.800 0.073 0.000 2.358 66 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 66 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 66 G C 0.485 175.418 174.900 0.056 0.000 1.073 66 G CA 0.152 45.286 45.100 0.056 0.000 0.635 66 G HN 0.237 nan 8.290 nan 0.000 0.509 67 V N 0.678 120.628 119.914 0.061 0.000 2.834 67 V HA 0.742 4.862 4.120 0.000 0.000 0.301 67 V C -0.979 175.170 176.094 0.092 0.000 1.066 67 V CA -1.331 61.003 62.300 0.056 0.000 1.052 67 V CB 0.950 32.796 31.823 0.039 0.000 1.021 67 V HN 0.436 nan 8.190 nan 0.000 0.480 68 P HA 0.373 nan 4.420 nan 0.000 0.274 68 P C -1.453 175.879 177.300 0.053 0.000 1.246 68 P CA 0.171 63.242 63.100 -0.048 0.000 0.795 68 P CB 0.526 32.181 31.700 -0.076 0.000 1.006 69 Y N -3.064 117.277 120.300 0.069 0.000 2.625 69 Y HA 0.685 5.235 4.550 0.001 0.000 0.338 69 Y C -0.755 175.211 175.900 0.110 0.000 1.123 69 Y CA -1.435 56.735 58.100 0.116 0.000 1.046 69 Y CB 1.130 39.656 38.460 0.109 0.000 1.299 69 Y HN 0.380 nan 8.280 nan 0.000 0.464 70 E N 0.787 121.211 120.200 0.373 0.000 2.244 70 E HA 0.453 4.803 4.350 0.000 0.000 0.266 70 E C -1.555 175.195 176.600 0.249 0.000 0.914 70 E CA -1.076 55.434 56.400 0.184 0.000 0.794 70 E CB 1.771 31.513 29.700 0.070 0.000 1.210 70 E HN 0.760 nan 8.360 nan 0.000 0.414 71 Q N 2.004 121.823 119.800 0.032 0.000 2.316 71 Q HA 0.334 4.675 4.340 0.000 0.000 0.264 71 Q C -1.501 174.418 176.000 -0.136 0.000 0.987 71 Q CA -0.574 55.189 55.803 -0.067 0.000 0.852 71 Q CB 1.659 30.172 28.738 -0.374 0.000 1.287 71 Q HN 0.380 nan 8.270 nan 0.000 0.448 72 W N 2.254 123.450 121.300 -0.173 0.000 2.475 72 W HA 0.352 5.013 4.660 0.001 0.000 0.317 72 W C 1.067 177.631 176.519 0.074 0.000 1.046 72 W CA -0.634 56.659 57.345 -0.086 0.000 1.215 72 W CB 1.339 30.722 29.460 -0.128 0.000 1.335 72 W HN 0.602 nan 8.180 nan 0.000 0.471 73 K N 2.477 123.150 120.400 0.455 0.000 2.057 73 K HA -0.169 4.152 4.320 0.000 0.000 0.207 73 K C 1.829 178.586 176.600 0.262 0.000 1.049 73 K CA 1.661 58.196 56.287 0.413 0.000 0.931 73 K CB -0.100 32.532 32.500 0.219 0.000 0.714 73 K HN 0.604 nan 8.250 nan 0.000 0.440 74 A N 1.219 124.201 122.820 0.270 0.000 2.131 74 A HA -0.105 4.216 4.320 0.000 0.000 0.220 74 A C 1.860 179.515 177.584 0.117 0.000 1.158 74 A CA 1.066 53.205 52.037 0.170 0.000 0.665 74 A CB -0.360 18.747 19.000 0.178 0.000 0.795 74 A HN 0.360 nan 8.150 nan 0.000 0.460 75 L N -0.168 121.155 121.223 0.167 0.000 2.611 75 L HA 0.081 4.421 4.340 0.000 0.000 0.229 75 L C -0.050 176.977 176.870 0.261 0.000 1.137 75 L CA -0.563 54.374 54.840 0.161 0.000 0.901 75 L CB -0.345 41.802 42.059 0.148 0.000 1.098 75 L HN 0.227 nan 8.230 nan 0.000 0.456 76 N N 1.290 120.109 118.700 0.199 0.000 2.479 76 N HA -0.012 4.728 4.740 0.000 0.000 0.257 76 N C 0.279 175.775 175.510 -0.023 0.000 1.232 76 N CA 0.105 53.223 53.050 0.113 0.000 0.920 76 N CB 0.564 39.084 38.487 0.056 0.000 1.105 76 N HN 0.033 nan 8.380 nan 0.000 0.444 77 E N 0.929 120.890 120.200 -0.397 0.000 2.438 77 E HA 0.026 4.376 4.350 0.000 0.000 0.261 77 E C 0.015 176.509 176.600 -0.177 0.000 1.103 77 E CA -0.213 55.991 56.400 -0.326 0.000 0.959 77 E CB 0.430 29.807 29.700 -0.538 0.000 0.958 77 E HN 0.477 nan 8.360 nan 0.000 0.447 78 I N 2.447 122.923 120.570 -0.156 0.000 2.775 78 I HA -0.079 4.092 4.170 0.000 0.000 0.290 78 I C -0.125 175.907 176.117 -0.141 0.000 1.203 78 I CA 0.282 61.474 61.300 -0.181 0.000 1.433 78 I CB 0.404 38.222 38.000 -0.303 0.000 1.354 78 I HN 0.487 nan 8.210 nan 0.000 0.579 79 D N 6.195 126.523 120.400 -0.120 0.000 2.325 79 D HA 0.248 4.888 4.640 0.000 0.000 0.251 79 D C 0.491 176.760 176.300 -0.051 0.000 1.196 79 D CA -0.045 53.902 54.000 -0.087 0.000 0.866 79 D CB 1.628 42.379 40.800 -0.081 0.000 1.101 79 D HN 0.592 nan 8.370 nan 0.000 0.476 80 A N 3.295 126.109 122.820 -0.011 0.000 2.278 80 A HA 0.466 4.787 4.320 0.000 0.000 0.212 80 A C 1.529 179.142 177.584 0.048 0.000 1.213 80 A CA 0.700 52.806 52.037 0.115 0.000 0.840 80 A CB -0.698 18.357 19.000 0.092 0.000 0.866 80 A HN 0.857 nan 8.150 nan 0.000 0.489 81 G N -0.634 108.151 108.800 -0.026 0.000 2.634 81 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 81 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 81 G C 1.250 176.085 174.900 -0.108 0.000 1.207 81 G CA 0.771 45.834 45.100 -0.061 0.000 0.987 81 G HN 0.885 nan 8.290 nan 0.000 0.547 82 V N 0.866 120.683 119.914 -0.161 0.000 3.141 82 V HA -0.016 4.105 4.120 0.000 0.000 0.265 82 V C 2.466 178.398 176.094 -0.270 0.000 1.126 82 V CA 2.271 64.455 62.300 -0.193 0.000 1.141 82 V CB -0.423 31.290 31.823 -0.184 0.000 0.743 82 V HN 0.781 nan 8.190 nan 0.000 0.492 83 C N 0.305 119.376 119.300 -0.382 0.000 2.673 83 C HA 0.228 4.688 4.460 0.000 0.000 0.274 83 C C 0.894 175.746 174.990 -0.230 0.000 1.276 83 C CA -0.986 57.792 59.018 -0.399 0.000 1.701 83 C CB -1.368 25.908 27.740 -0.773 0.000 1.836 83 C HN 0.452 nan 8.230 nan 0.000 0.596 84 E N 2.418 122.523 120.200 -0.157 0.000 2.465 84 E HA 0.083 4.434 4.350 0.000 0.000 0.260 84 E C 0.336 176.877 176.600 -0.099 0.000 0.980 84 E CA 1.132 57.467 56.400 -0.110 0.000 0.927 84 E CB 0.245 29.893 29.700 -0.086 0.000 0.934 84 E HN 0.638 nan 8.360 nan 0.000 0.459 88 Y N 0.677 120.981 120.300 0.006 0.000 2.293 88 Y HA 0.044 4.595 4.550 0.000 0.000 0.291 88 Y C 2.729 178.536 175.900 -0.155 0.000 1.137 88 Y CA 1.474 59.555 58.100 -0.032 0.000 1.202 88 Y CB -0.131 38.340 38.460 0.018 0.000 0.990 88 Y HN 0.634 nan 8.280 nan 0.000 0.537 89 E N 0.489 120.700 120.200 0.019 0.000 2.077 89 E HA -0.196 4.154 4.350 0.000 0.000 0.193 89 E C 1.905 178.458 176.600 -0.080 0.000 0.989 89 E CA 1.279 57.644 56.400 -0.058 0.000 0.800 89 E CB -0.175 29.510 29.700 -0.025 0.000 0.746 89 E HN 0.639 nan 8.360 nan 0.000 0.452 90 E N 0.642 120.831 120.200 -0.019 0.000 2.077 90 E HA -0.137 4.214 4.350 0.000 0.000 0.193 90 E C 2.160 178.822 176.600 0.104 0.000 0.989 90 E CA 0.520 56.963 56.400 0.071 0.000 0.800 90 E CB -0.099 29.672 29.700 0.117 0.000 0.746 90 E HN 0.174 nan 8.360 nan 0.000 0.452 91 I N 1.318 121.909 120.570 0.036 0.000 2.439 91 I HA -0.239 3.931 4.170 0.000 0.000 0.251 91 I C 1.797 177.943 176.117 0.047 0.000 1.139 91 I CA 1.517 62.878 61.300 0.102 0.000 1.438 91 I CB -0.258 37.736 38.000 -0.011 0.000 1.085 91 I HN 0.149 nan 8.210 nan 0.000 0.427 92 Q N 0.257 119.938 119.800 -0.199 0.000 2.167 92 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 92 Q C 2.031 177.936 176.000 -0.158 0.000 0.970 92 Q CA 1.754 57.367 55.803 -0.316 0.000 0.855 92 Q CB 0.008 28.430 28.738 -0.526 0.000 0.911 92 Q HN 0.607 nan 8.270 nan 0.000 0.438 93 E N -0.129 119.945 120.200 -0.209 0.000 2.060 93 E HA -0.150 4.201 4.350 0.000 0.000 0.189 93 E C 1.617 177.963 176.600 -0.423 0.000 0.974 93 E CA 0.620 56.819 56.400 -0.336 0.000 0.808 93 E CB 0.200 29.613 29.700 -0.479 0.000 0.768 93 E HN 0.466 nan 8.360 nan 0.000 0.453 94 H N -1.690 117.301 119.070 -0.132 0.000 2.544 94 H HA 0.015 4.572 4.556 0.001 0.000 0.269 94 H C 0.079 175.058 175.328 -0.583 0.000 0.970 94 H CA 0.708 56.545 56.048 -0.352 0.000 1.219 94 H CB 0.359 29.879 29.762 -0.404 0.000 1.421 94 H HN 0.218 nan 8.280 nan 0.000 0.555 95 Y N 0.650 120.995 120.300 0.076 0.000 2.501 95 Y HA 0.206 4.756 4.550 0.000 0.000 0.331 95 Y C -1.751 174.234 175.900 0.142 0.000 0.950 95 Y CA -2.020 56.144 58.100 0.106 0.000 1.120 95 Y CB 1.131 39.649 38.460 0.097 0.000 1.154 95 Y HN 0.046 nan 8.280 nan 0.000 0.630 96 P HA -0.208 nan 4.420 nan 0.000 0.217 96 P C 1.023 178.455 177.300 0.219 0.000 1.150 96 P CA 1.826 65.029 63.100 0.172 0.000 0.832 96 P CB 0.530 32.271 31.700 0.068 0.000 0.787 97 E N 1.052 121.367 120.200 0.191 0.000 2.072 97 E HA -0.176 4.175 4.350 0.000 0.000 0.190 97 E C 1.811 178.526 176.600 0.191 0.000 0.982 97 E CA 1.149 57.648 56.400 0.165 0.000 0.803 97 E CB -0.955 28.828 29.700 0.139 0.000 0.755 97 E HN 0.209 nan 8.360 nan 0.000 0.453 98 E N 0.902 121.279 120.200 0.296 0.000 2.031 98 E HA -0.115 4.236 4.350 0.000 0.000 0.193 98 E C 1.775 178.515 176.600 0.233 0.000 0.994 98 E CA 1.221 57.842 56.400 0.370 0.000 0.800 98 E CB -0.630 29.392 29.700 0.537 0.000 0.752 98 E HN 0.282 nan 8.360 nan 0.000 0.447 99 F N 0.994 121.074 119.950 0.216 0.000 2.154 99 F HA -0.251 4.275 4.527 -0.001 0.000 0.301 99 F C 2.046 177.845 175.800 -0.001 0.000 1.087 99 F CA 1.571 59.675 58.000 0.173 0.000 1.274 99 F CB -0.370 38.744 39.000 0.190 0.000 1.009 99 F HN 0.032 nan 8.300 nan 0.000 0.485 100 A N 0.287 123.114 122.820 0.012 0.000 1.897 100 A HA -0.080 4.241 4.320 0.000 0.000 0.215 100 A C 2.280 179.727 177.584 -0.229 0.000 1.181 100 A CA 1.495 53.475 52.037 -0.096 0.000 0.620 100 A CB -1.085 17.942 19.000 0.044 0.000 0.821 100 A HN 0.466 nan 8.150 nan 0.000 0.443 101 L N -1.022 120.042 121.223 -0.265 0.000 2.131 101 L HA -0.157 4.184 4.340 0.000 0.000 0.210 101 L C 2.778 179.248 176.870 -0.668 0.000 1.092 101 L CA 1.364 56.001 54.840 -0.339 0.000 0.759 101 L CB -0.411 41.532 42.059 -0.194 0.000 0.903 101 L HN 0.467 nan 8.230 nan 0.000 0.435 102 R N 0.515 120.356 120.500 -1.099 0.000 2.070 102 R HA -0.185 4.155 4.340 0.000 0.000 0.233 102 R C 1.755 177.789 176.300 -0.443 0.000 1.137 102 R CA 2.140 57.628 56.100 -1.020 0.000 0.945 102 R CB -0.167 29.632 30.300 -0.835 0.000 0.845 102 R HN 0.265 nan 8.270 nan 0.000 0.430 103 D N 0.141 120.283 120.400 -0.430 0.000 2.221 103 D HA -0.195 4.445 4.640 0.000 0.000 0.204 103 D C 1.811 178.039 176.300 -0.121 0.000 0.982 103 D CA 1.055 54.908 54.000 -0.245 0.000 0.857 103 D CB -0.099 40.534 40.800 -0.277 0.000 0.934 103 D HN 0.238 nan 8.370 nan 0.000 0.475 104 Q N 0.104 119.815 119.800 -0.148 0.000 2.016 104 Q HA -0.079 4.262 4.340 0.000 0.000 0.200 104 Q C -0.117 175.871 176.000 -0.020 0.000 0.978 104 Q CA 1.303 57.062 55.803 -0.073 0.000 0.833 104 Q CB 0.306 28.999 28.738 -0.075 0.000 0.895 104 Q HN 0.044 nan 8.270 nan 0.000 0.427 105 D N -0.907 119.486 120.400 -0.013 0.000 2.429 105 D HA 0.134 4.774 4.640 0.000 0.000 0.255 105 D C -0.404 175.951 176.300 0.091 0.000 1.257 105 D CA -0.117 53.921 54.000 0.062 0.000 0.890 105 D CB 0.332 41.183 40.800 0.086 0.000 1.267 105 D HN 0.126 nan 8.370 nan 0.000 0.521 106 K N 1.699 122.141 120.400 0.069 0.000 2.283 106 K HA -0.156 4.164 4.320 0.000 0.000 0.202 106 K C 1.195 177.867 176.600 0.120 0.000 1.048 106 K CA 0.781 57.093 56.287 0.042 0.000 0.948 106 K CB 0.121 32.549 32.500 -0.120 0.000 0.742 106 K HN 0.367 nan 8.250 nan 0.000 0.458 107 Y N 0.944 121.246 120.300 0.003 0.000 2.206 107 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 107 Y C 1.781 177.740 175.900 0.099 0.000 1.123 107 Y CA 1.258 59.379 58.100 0.034 0.000 1.142 107 Y CB 0.300 38.754 38.460 -0.011 0.000 1.006 107 Y HN -0.062 nan 8.280 nan 0.000 0.518 108 R N -1.044 119.514 120.500 0.096 0.000 2.210 108 R HA -0.068 4.272 4.340 0.000 0.000 0.203 108 R C -0.000 176.291 176.300 -0.015 0.000 1.010 108 R CA 0.031 56.135 56.100 0.006 0.000 1.008 108 R CB -1.136 29.222 30.300 0.097 0.000 0.923 108 R HN 0.296 nan 8.270 nan 0.000 0.469 109 Y N 2.744 123.002 120.300 -0.069 0.000 2.610 109 Y HA -0.013 4.538 4.550 0.002 0.000 0.332 109 Y C 0.057 175.856 175.900 -0.168 0.000 1.201 109 Y CA 0.239 58.274 58.100 -0.109 0.000 1.465 109 Y CB 0.419 38.800 38.460 -0.131 0.000 1.283 109 Y HN -0.169 nan 8.280 nan 0.000 0.563 110 R N 5.218 125.009 120.500 -1.183 0.000 2.561 110 R HA 0.243 4.584 4.340 0.000 0.000 0.297 110 R C -1.277 174.402 176.300 -1.035 0.000 0.969 110 R CA -1.002 54.588 56.100 -0.851 0.000 0.879 110 R CB 1.342 31.381 30.300 -0.434 0.000 1.178 110 R HN 0.550 nan 8.270 nan 0.000 0.445 111 Y N 2.146 122.142 120.300 -0.506 0.000 2.296 111 Y HA 0.127 4.677 4.550 -0.000 0.000 0.343 111 Y C -1.648 174.109 175.900 -0.239 0.000 1.292 111 Y CA -1.908 56.042 58.100 -0.250 0.000 1.490 111 Y CB 0.086 38.471 38.460 -0.126 0.000 1.359 111 Y HN 0.362 nan 8.280 nan 0.000 0.599 112 P HA 0.025 nan 4.420 nan 0.000 0.261 112 P C -0.525 176.739 177.300 -0.061 0.000 1.203 112 P CA 0.741 63.815 63.100 -0.043 0.000 0.767 112 P CB 0.152 31.812 31.700 -0.067 0.000 0.785 113 K N 0.480 120.846 120.400 -0.057 0.000 3.209 113 K HA -0.156 4.164 4.320 0.000 0.000 0.289 113 K C 0.863 177.425 176.600 -0.063 0.000 1.191 113 K CA 0.842 57.095 56.287 -0.057 0.000 0.851 113 K CB -1.754 30.718 32.500 -0.047 0.000 1.242 113 K HN 0.706 nan 8.250 nan 0.000 0.480 114 G N 0.246 109.005 108.800 -0.068 0.000 2.795 114 G HA2 0.558 4.518 3.960 0.000 0.000 0.267 114 G HA3 0.558 4.518 3.960 0.000 0.000 0.267 114 G C -0.794 174.037 174.900 -0.116 0.000 1.362 114 G CA -0.681 44.379 45.100 -0.066 0.000 1.048 114 G HN 0.143 nan 8.290 nan 0.000 0.547 115 E N -0.780 119.340 120.200 -0.134 0.000 2.249 115 E HA 0.516 4.866 4.350 0.000 0.000 0.263 115 E C -0.393 176.069 176.600 -0.229 0.000 0.950 115 E CA -0.686 55.612 56.400 -0.170 0.000 0.827 115 E CB 1.959 31.564 29.700 -0.158 0.000 1.220 115 E HN 0.514 nan 8.360 nan 0.000 0.411 116 S N -0.137 115.422 115.700 -0.234 0.000 2.718 116 S HA 0.240 4.710 4.470 0.000 0.000 0.300 116 S C 0.469 174.907 174.600 -0.269 0.000 1.117 116 S CA -0.618 57.434 58.200 -0.245 0.000 1.002 116 S CB 0.433 63.490 63.200 -0.238 0.000 1.092 116 S HN 0.547 nan 8.310 nan 0.000 0.542 117 Y N 0.557 120.668 120.300 -0.315 0.000 2.224 117 Y HA -0.108 4.443 4.550 0.000 0.000 0.289 117 Y C 2.724 178.337 175.900 -0.479 0.000 1.146 117 Y CA 1.995 59.910 58.100 -0.307 0.000 1.182 117 Y CB -0.260 38.068 38.460 -0.221 0.000 0.983 117 Y HN 0.937 nan 8.280 nan 0.000 0.524 118 E N 0.322 120.091 120.200 -0.718 0.000 2.085 118 E HA -0.255 4.095 4.350 0.000 0.000 0.194 118 E C 1.399 177.875 176.600 -0.206 0.000 0.994 118 E CA 1.800 57.839 56.400 -0.601 0.000 0.801 118 E CB -0.065 29.315 29.700 -0.532 0.000 0.743 118 E HN 0.402 nan 8.360 nan 0.000 0.453 119 D N 0.271 120.556 120.400 -0.192 0.000 2.117 119 D HA -0.154 4.486 4.640 0.000 0.000 0.197 119 D C 1.865 178.110 176.300 -0.092 0.000 0.987 119 D CA 0.625 54.552 54.000 -0.121 0.000 0.829 119 D CB -0.287 40.433 40.800 -0.132 0.000 0.961 119 D HN 0.175 nan 8.370 nan 0.000 0.460 120 L N 0.532 121.688 121.223 -0.112 0.000 2.017 120 L HA -0.128 4.213 4.340 0.000 0.000 0.208 120 L C 2.231 179.090 176.870 -0.018 0.000 1.073 120 L CA 1.315 56.110 54.840 -0.075 0.000 0.745 120 L CB -0.673 41.314 42.059 -0.120 0.000 0.894 120 L HN -0.087 nan 8.230 nan 0.000 0.432 121 V N -0.380 119.545 119.914 0.018 0.000 2.380 121 V HA -0.352 3.768 4.120 0.000 0.000 0.251 121 V C 2.619 178.722 176.094 0.015 0.000 1.063 121 V CA 1.915 64.250 62.300 0.057 0.000 1.055 121 V CB -0.595 31.320 31.823 0.153 0.000 0.657 121 V HN 0.623 nan 8.190 nan 0.000 0.455 122 Q N 1.315 121.116 119.800 0.002 0.000 1.993 122 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 122 Q C 2.299 178.293 176.000 -0.010 0.000 0.984 122 Q CA 2.322 58.122 55.803 -0.004 0.000 0.837 122 Q CB -0.477 28.254 28.738 -0.011 0.000 0.902 122 Q HN 0.741 nan 8.270 nan 0.000 0.423 123 R N -0.248 120.245 120.500 -0.012 0.000 2.285 123 R HA -0.027 4.313 4.340 0.000 0.000 0.213 123 R C 1.609 177.906 176.300 -0.005 0.000 1.068 123 R CA 1.223 57.324 56.100 0.001 0.000 1.004 123 R CB -0.416 29.887 30.300 0.006 0.000 0.873 123 R HN 0.327 nan 8.270 nan 0.000 0.467 124 L N 0.553 121.759 121.223 -0.029 0.000 2.509 124 L HA 0.102 4.442 4.340 0.000 0.000 0.222 124 L C 1.884 178.688 176.870 -0.110 0.000 1.123 124 L CA 0.407 55.205 54.840 -0.070 0.000 0.856 124 L CB -0.151 41.878 42.059 -0.050 0.000 0.985 124 L HN 0.278 nan 8.230 nan 0.000 0.456 125 E N 0.981 121.133 120.200 -0.080 0.000 2.070 125 E HA -0.217 4.134 4.350 0.000 0.000 0.197 125 E C -0.611 175.938 176.600 -0.085 0.000 1.004 125 E CA 1.543 57.883 56.400 -0.100 0.000 0.805 125 E CB -0.664 29.004 29.700 -0.053 0.000 0.744 125 E HN 0.455 nan 8.360 nan 0.000 0.451 126 P HA -0.061 nan 4.420 nan 0.000 0.223 126 P C 1.371 178.634 177.300 -0.062 0.000 1.151 126 P CA 0.853 63.976 63.100 0.039 0.000 0.787 126 P CB 0.166 31.957 31.700 0.151 0.000 0.788 127 V N 0.157 119.905 119.914 -0.276 0.000 2.488 127 V HA -0.097 4.023 4.120 0.000 0.000 0.246 127 V C 2.017 178.022 176.094 -0.149 0.000 1.046 127 V CA 0.821 62.787 62.300 -0.556 0.000 1.053 127 V CB -0.534 30.935 31.823 -0.589 0.000 0.679 127 V HN -0.012 nan 8.190 nan 0.000 0.458 131 L N 2.014 123.515 121.223 0.463 0.000 2.079 131 L HA -0.012 4.328 4.340 0.000 0.000 0.210 131 L C 2.058 179.060 176.870 0.219 0.000 1.081 131 L CA 2.366 57.376 54.840 0.283 0.000 0.752 131 L CB -0.631 41.617 42.059 0.314 0.000 0.896 131 L HN 0.276 nan 8.230 nan 0.000 0.433 132 E N 0.380 120.736 120.200 0.259 0.000 2.051 132 E HA -0.175 4.175 4.350 0.000 0.000 0.192 132 E C 1.232 177.929 176.600 0.162 0.000 0.991 132 E CA 0.969 57.510 56.400 0.235 0.000 0.799 132 E CB -0.083 29.745 29.700 0.212 0.000 0.748 132 E HN 0.520 nan 8.360 nan 0.000 0.449 133 R N 0.575 121.173 120.500 0.164 0.000 4.496 133 R HA 0.224 4.565 4.340 0.000 0.000 0.211 133 R C -0.225 176.160 176.300 0.143 0.000 1.738 133 R CA -0.143 56.039 56.100 0.136 0.000 1.528 133 R CB 0.169 30.549 30.300 0.132 0.000 1.414 133 R HN -0.053 nan 8.270 nan 0.000 0.812 134 Q N 0.195 120.057 119.800 0.104 0.000 2.648 134 Q HA 0.240 4.580 4.340 0.000 0.000 0.300 134 Q C -0.253 175.758 176.000 0.019 0.000 0.954 134 Q CA -0.756 55.090 55.803 0.071 0.000 0.757 134 Q CB 1.835 30.597 28.738 0.040 0.000 1.482 134 Q HN 0.199 nan 8.270 nan 0.000 0.437 135 E N 0.360 120.558 120.200 -0.003 0.000 2.175 135 E HA 0.242 4.592 4.350 0.000 0.000 0.193 135 E C -0.263 176.314 176.600 -0.038 0.000 0.962 135 E CA 0.515 56.906 56.400 -0.015 0.000 0.981 135 E CB 0.438 30.137 29.700 -0.001 0.000 1.093 135 E HN 0.377 nan 8.360 nan 0.000 0.483 136 N N 0.499 119.175 118.700 -0.040 0.000 2.399 136 N HA 0.356 5.097 4.740 0.000 0.000 0.284 136 N C -1.282 174.177 175.510 -0.085 0.000 1.025 136 N CA -0.158 52.878 53.050 -0.023 0.000 0.885 136 N CB 2.873 41.367 38.487 0.012 0.000 1.339 136 N HN -0.160 nan 8.380 nan 0.000 0.487 137 V N 2.585 122.433 119.914 -0.109 0.000 2.686 137 V HA 0.353 4.474 4.120 0.000 0.000 0.306 137 V C -0.736 175.278 176.094 -0.134 0.000 1.065 137 V CA -0.838 61.300 62.300 -0.269 0.000 0.894 137 V CB 2.389 33.854 31.823 -0.595 0.000 1.004 137 V HN 0.459 nan 8.190 nan 0.000 0.424 138 L N 6.876 128.011 121.223 -0.148 0.000 2.272 138 L HA 0.728 5.068 4.340 0.000 0.000 0.289 138 L C -0.623 176.212 176.870 -0.057 0.000 1.032 138 L CA 0.085 54.899 54.840 -0.044 0.000 0.810 138 L CB 1.567 43.573 42.059 -0.088 0.000 1.205 138 L HN 0.426 nan 8.230 nan 0.000 0.422 139 V N 7.291 127.204 119.914 -0.001 0.000 2.313 139 V HA 0.387 4.507 4.120 0.000 0.000 0.278 139 V C 0.265 176.399 176.094 0.066 0.000 1.017 139 V CA -0.370 61.963 62.300 0.056 0.000 0.823 139 V CB 0.960 32.821 31.823 0.063 0.000 1.010 139 V HN 0.630 nan 8.190 nan 0.000 0.443 140 I N 5.916 126.523 120.570 0.061 0.000 2.291 140 I HA 0.356 4.527 4.170 0.000 0.000 0.292 140 I C 0.755 176.851 176.117 -0.034 0.000 1.064 140 I CA 0.020 61.330 61.300 0.016 0.000 1.269 140 I CB 0.316 38.312 38.000 -0.007 0.000 1.418 140 I HN 0.878 nan 8.210 nan 0.000 0.485 141 C N 4.405 123.656 119.300 -0.082 0.000 4.334 141 C HA 0.632 5.092 4.460 0.000 0.000 0.217 141 C C 0.043 174.776 174.990 -0.429 0.000 3.698 141 C CA -0.577 58.308 59.018 -0.222 0.000 1.802 141 C CB 1.473 29.206 27.740 -0.013 0.000 4.505 141 C HN 0.583 nan 8.230 nan 0.000 0.490 142 H N -0.318 118.842 119.070 0.151 0.000 2.907 142 H HA 0.390 4.946 4.556 0.000 0.000 0.361 142 H C 0.402 175.797 175.328 0.112 0.000 1.194 142 H CA -0.087 56.067 56.048 0.177 0.000 1.152 142 H CB 1.561 31.412 29.762 0.148 0.000 1.867 142 H HN 0.769 nan 8.280 nan 0.000 0.561 143 Q N 1.073 121.019 119.800 0.244 0.000 2.002 143 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 143 Q C 1.865 177.971 176.000 0.176 0.000 0.988 143 Q CA 2.140 58.042 55.803 0.165 0.000 0.843 143 Q CB -0.085 28.746 28.738 0.155 0.000 0.908 143 Q HN 0.738 nan 8.270 nan 0.000 0.420 144 A N 0.248 123.163 122.820 0.158 0.000 1.902 144 A HA -0.031 4.289 4.320 0.000 0.000 0.217 144 A C 1.357 179.034 177.584 0.154 0.000 1.181 144 A CA 0.973 53.090 52.037 0.134 0.000 0.623 144 A CB -0.666 18.230 19.000 -0.174 0.000 0.818 144 A HN 0.277 nan 8.150 nan 0.000 0.443 148 C N 1.766 121.186 119.300 0.200 0.000 2.440 148 C HA 0.058 4.518 4.460 0.000 0.000 0.278 148 C C 2.461 177.533 174.990 0.137 0.000 1.295 148 C CA 0.731 59.856 59.018 0.179 0.000 1.738 148 C CB -0.863 26.980 27.740 0.172 0.000 1.987 148 C HN 0.323 nan 8.230 nan 0.000 0.492 149 L N -0.089 121.222 121.223 0.146 0.000 2.005 149 L HA -0.128 4.212 4.340 0.000 0.000 0.207 149 L C 2.596 179.619 176.870 0.255 0.000 1.072 149 L CA 0.985 55.935 54.840 0.184 0.000 0.744 149 L CB -0.792 41.412 42.059 0.241 0.000 0.895 149 L HN 0.238 nan 8.230 nan 0.000 0.433 150 L N 0.355 121.719 121.223 0.235 0.000 2.043 150 L HA -0.219 4.122 4.340 0.000 0.000 0.212 150 L C 2.692 179.653 176.870 0.153 0.000 1.075 150 L CA 2.120 57.089 54.840 0.215 0.000 0.752 150 L CB -0.924 41.222 42.059 0.145 0.000 0.891 150 L HN 0.208 nan 8.230 nan 0.000 0.432 151 A N -1.911 120.978 122.820 0.114 0.000 1.933 151 A HA -0.298 4.022 4.320 0.000 0.000 0.218 151 A C 2.279 179.881 177.584 0.030 0.000 1.175 151 A CA 1.861 53.936 52.037 0.064 0.000 0.628 151 A CB -1.027 18.012 19.000 0.065 0.000 0.814 151 A HN 0.586 nan 8.150 nan 0.000 0.444 152 Y N -0.600 119.632 120.300 -0.113 0.000 2.109 152 Y HA -0.165 4.385 4.550 0.000 0.000 0.285 152 Y C 1.932 177.654 175.900 -0.297 0.000 1.131 152 Y CA 1.929 59.872 58.100 -0.262 0.000 1.121 152 Y CB -0.529 37.656 38.460 -0.459 0.000 0.987 152 Y HN 0.256 nan 8.280 nan 0.000 0.495 153 F N 0.068 120.021 119.950 0.005 0.000 2.186 153 F HA -0.136 4.391 4.527 0.000 0.000 0.299 153 F C 1.921 177.649 175.800 -0.121 0.000 1.090 153 F CA 1.169 59.110 58.000 -0.098 0.000 1.307 153 F CB -0.674 38.343 39.000 0.029 0.000 1.019 153 F HN 0.018 nan 8.300 nan 0.000 0.489 154 L N -0.133 121.135 121.223 0.074 0.000 2.627 154 L HA 0.033 4.374 4.340 0.000 0.000 0.232 154 L C 0.037 176.893 176.870 -0.025 0.000 1.150 154 L CA 0.188 55.049 54.840 0.035 0.000 0.917 154 L CB -0.893 41.200 42.059 0.056 0.000 1.104 154 L HN 0.126 nan 8.230 nan 0.000 0.445 155 D N 1.328 121.669 120.400 -0.099 0.000 2.697 155 D HA -0.165 4.475 4.640 0.000 0.000 0.238 155 D C 0.038 176.299 176.300 -0.064 0.000 1.152 155 D CA 0.740 54.672 54.000 -0.113 0.000 0.666 155 D CB -0.066 40.678 40.800 -0.093 0.000 1.037 155 D HN 0.051 nan 8.370 nan 0.000 0.423 156 K N 0.219 120.589 120.400 -0.050 0.000 2.095 156 K HA 0.544 4.864 4.320 0.000 0.000 0.252 156 K C 0.665 177.230 176.600 -0.058 0.000 0.977 156 K CA -0.589 55.675 56.287 -0.038 0.000 0.900 156 K CB 1.465 33.957 32.500 -0.014 0.000 1.060 156 K HN 0.287 nan 8.250 nan 0.000 0.449 157 S N -0.649 115.009 115.700 -0.070 0.000 2.652 157 S HA 0.069 4.539 4.470 0.000 0.000 0.270 157 S C 1.290 175.789 174.600 -0.169 0.000 1.243 157 S CA -0.113 58.022 58.200 -0.109 0.000 0.999 157 S CB 1.055 64.198 63.200 -0.096 0.000 0.973 157 S HN 0.554 nan 8.310 nan 0.000 0.544 158 S N 0.442 115.959 115.700 -0.305 0.000 2.419 158 S HA -0.159 4.311 4.470 0.000 0.000 0.235 158 S C 0.928 175.326 174.600 -0.337 0.000 1.019 158 S CA 1.286 59.129 58.200 -0.596 0.000 0.982 158 S CB -0.726 61.790 63.200 -1.139 0.000 0.789 158 S HN 0.765 nan 8.310 nan 0.000 0.490 159 D N 1.840 122.137 120.400 -0.172 0.000 2.103 159 D HA -0.013 4.628 4.640 0.000 0.000 0.199 159 D C 2.111 178.443 176.300 0.053 0.000 0.978 159 D CA 1.274 55.252 54.000 -0.037 0.000 0.829 159 D CB -0.403 40.373 40.800 -0.040 0.000 0.981 159 D HN 0.616 nan 8.370 nan 0.000 0.464 160 E N 0.391 120.594 120.200 0.005 0.000 2.106 160 E HA -0.136 4.214 4.350 0.000 0.000 0.192 160 E C 2.006 178.645 176.600 0.064 0.000 0.984 160 E CA 0.079 56.510 56.400 0.052 0.000 0.806 160 E CB -0.069 29.631 29.700 0.001 0.000 0.750 160 E HN 0.058 nan 8.360 nan 0.000 0.458 161 L N 1.962 123.168 121.223 -0.029 0.000 1.997 161 L HA -0.200 4.140 4.340 0.000 0.000 0.227 161 L C -0.986 175.748 176.870 -0.226 0.000 1.087 161 L CA 2.310 57.103 54.840 -0.078 0.000 0.797 161 L CB -1.450 40.570 42.059 -0.065 0.000 0.902 161 L HN 0.020 nan 8.230 nan 0.000 0.441 162 P HA -0.119 nan 4.420 nan 0.000 0.231 162 P C 0.221 177.099 177.300 -0.704 0.000 1.158 162 P CA 1.423 63.964 63.100 -0.931 0.000 0.763 162 P CB -0.154 30.872 31.700 -1.124 0.000 0.805 163 Y N -2.748 117.471 120.300 -0.134 0.000 2.531 163 Y HA 0.204 4.755 4.550 0.000 0.000 0.249 163 Y C 0.725 176.603 175.900 -0.035 0.000 1.168 163 Y CA -0.953 57.108 58.100 -0.065 0.000 1.226 163 Y CB -0.059 38.362 38.460 -0.066 0.000 1.177 163 Y HN -0.196 nan 8.280 nan 0.000 0.527 164 L N 1.764 123.024 121.223 0.062 0.000 2.490 164 L HA 0.000 4.340 4.340 0.000 0.000 0.274 164 L C 0.597 177.501 176.870 0.056 0.000 1.201 164 L CA -0.236 54.639 54.840 0.058 0.000 0.869 164 L CB 0.305 42.394 42.059 0.050 0.000 1.123 164 L HN 0.167 nan 8.230 nan 0.000 0.484 165 K N 2.767 123.195 120.400 0.046 0.000 2.402 165 K HA 0.091 4.411 4.320 0.000 0.000 0.285 165 K C -0.843 175.778 176.600 0.034 0.000 1.054 165 K CA 0.085 56.392 56.287 0.033 0.000 1.001 165 K CB 0.016 32.527 32.500 0.018 0.000 0.946 165 K HN 0.643 nan 8.250 nan 0.000 0.473 166 C N 7.424 126.744 119.300 0.033 0.000 3.517 166 C HA 0.304 4.765 4.460 0.000 0.000 0.202 166 C C -2.366 172.630 174.990 0.009 0.000 1.370 166 C CA -1.512 57.525 59.018 0.032 0.000 1.308 166 C CB -0.072 27.703 27.740 0.058 0.000 1.840 166 C HN 0.806 nan 8.230 nan 0.000 0.525 167 P HA 0.176 nan 4.420 nan 0.000 0.271 167 P C -0.202 177.063 177.300 -0.057 0.000 1.244 167 P CA -0.353 62.724 63.100 -0.037 0.000 0.793 167 P CB 0.525 32.192 31.700 -0.056 0.000 0.984 168 L N 1.427 122.590 121.223 -0.100 0.000 2.399 168 L HA 0.220 4.561 4.340 0.000 0.000 0.266 168 L C 0.800 177.609 176.870 -0.103 0.000 1.114 168 L CA 0.030 54.757 54.840 -0.189 0.000 0.804 168 L CB -1.050 40.840 42.059 -0.282 0.000 1.146 168 L HN 0.574 nan 8.230 nan 0.000 0.451 169 H N -0.048 118.720 119.070 -0.505 0.000 2.862 169 H HA -0.149 4.408 4.556 0.001 0.000 0.290 169 H C -0.389 174.906 175.328 -0.055 0.000 1.211 169 H CA 0.561 56.237 56.048 -0.620 0.000 1.140 169 H CB -1.521 28.075 29.762 -0.276 0.000 1.341 169 H HN 0.655 nan 8.280 nan 0.000 0.392 170 T N -1.859 112.747 114.554 0.087 0.000 2.879 170 T HA 0.599 4.949 4.350 0.000 0.000 0.290 170 T C -0.005 174.736 174.700 0.069 0.000 0.993 170 T CA -0.872 61.317 62.100 0.149 0.000 0.975 170 T CB 2.516 71.475 68.868 0.151 0.000 0.981 170 T HN 0.078 nan 8.240 nan 0.000 0.439 171 V N 4.423 124.346 119.914 0.015 0.000 2.481 171 V HA 0.452 4.572 4.120 0.000 0.000 0.286 171 V C -0.185 175.913 176.094 0.007 0.000 1.042 171 V CA -1.012 61.291 62.300 0.005 0.000 0.928 171 V CB 1.437 33.191 31.823 -0.117 0.000 0.986 171 V HN 0.789 nan 8.190 nan 0.000 0.462 172 L N 4.845 126.088 121.223 0.033 0.000 2.295 172 L HA 0.449 4.789 4.340 0.000 0.000 0.281 172 L C 0.101 176.939 176.870 -0.053 0.000 1.018 172 L CA -0.157 54.684 54.840 0.001 0.000 0.841 172 L CB 1.343 43.411 42.059 0.015 0.000 1.218 172 L HN 0.719 nan 8.230 nan 0.000 0.424 173 K N 5.469 125.800 120.400 -0.116 0.000 2.267 173 K HA 0.491 4.812 4.320 0.000 0.000 0.282 173 K C -1.027 175.406 176.600 -0.278 0.000 1.078 173 K CA -0.445 55.629 56.287 -0.354 0.000 0.903 173 K CB 0.552 32.841 32.500 -0.352 0.000 1.111 173 K HN 0.518 nan 8.250 nan 0.000 0.475 174 L N 4.027 125.059 121.223 -0.319 0.000 2.295 174 L HA 0.380 4.721 4.340 0.000 0.000 0.285 174 L C 0.103 176.806 176.870 -0.278 0.000 1.035 174 L CA -0.875 53.819 54.840 -0.243 0.000 0.806 174 L CB 1.771 43.679 42.059 -0.252 0.000 1.214 174 L HN 0.684 nan 8.230 nan 0.000 0.426 175 T N 0.164 114.598 114.554 -0.199 0.000 2.977 175 T HA 0.428 4.778 4.350 0.000 0.000 0.346 175 T C -2.624 171.975 174.700 -0.168 0.000 1.140 175 T CA -2.271 59.718 62.100 -0.185 0.000 1.040 175 T CB 1.086 69.868 68.868 -0.143 0.000 1.046 175 T HN 0.166 nan 8.240 nan 0.000 0.494 176 P HA 0.235 nan 4.420 nan 0.000 0.263 176 P C -0.268 176.934 177.300 -0.163 0.000 1.195 176 P CA -0.152 62.870 63.100 -0.130 0.000 0.762 176 P CB 0.798 32.450 31.700 -0.080 0.000 0.799 177 V N 3.407 123.170 119.914 -0.253 0.000 3.155 177 V HA 0.641 4.761 4.120 0.000 0.000 0.313 177 V C 1.213 177.108 176.094 -0.332 0.000 1.162 177 V CA -0.128 61.968 62.300 -0.339 0.000 1.048 177 V CB 1.609 33.099 31.823 -0.555 0.000 1.092 177 V HN 0.480 nan 8.190 nan 0.000 0.447 178 A N 1.767 124.426 122.820 -0.268 0.000 1.883 178 A HA -0.165 4.155 4.320 0.000 0.000 0.217 178 A C 1.643 179.170 177.584 -0.096 0.000 1.186 178 A CA 2.544 54.504 52.037 -0.129 0.000 0.624 178 A CB -0.948 18.031 19.000 -0.035 0.000 0.822 178 A HN 1.414 nan 8.150 nan 0.000 0.444 179 Y N -2.018 118.278 120.300 -0.006 0.000 2.578 179 Y HA 0.433 4.984 4.550 0.000 0.000 0.297 179 Y C 1.149 177.041 175.900 -0.014 0.000 1.176 179 Y CA -0.039 58.055 58.100 -0.010 0.000 1.315 179 Y CB -0.606 37.848 38.460 -0.011 0.000 1.031 179 Y HN 0.456 nan 8.280 nan 0.000 0.524 180 G N -1.162 107.522 108.800 -0.194 0.000 1.800 180 G HA2 0.039 3.999 3.960 0.000 0.000 0.054 180 G HA3 0.039 3.999 3.960 0.000 0.000 0.054 180 G C -1.158 173.647 174.900 -0.160 0.000 0.844 180 G CA -0.284 44.772 45.100 -0.074 0.000 1.105 180 G HN 0.487 nan 8.290 nan 0.000 0.327 181 C N 1.161 120.405 119.300 -0.093 0.000 3.046 181 C HA 0.751 5.211 4.460 0.000 0.000 0.388 181 C C 0.068 175.054 174.990 -0.006 0.000 1.041 181 C CA -0.542 58.426 59.018 -0.084 0.000 1.241 181 C CB 0.926 28.665 27.740 -0.002 0.000 1.638 181 C HN 0.895 nan 8.230 nan 0.000 0.539 182 R N 3.288 123.763 120.500 -0.043 0.000 2.500 182 R HA 0.850 5.191 4.340 0.000 0.000 0.275 182 R C -1.100 175.192 176.300 -0.014 0.000 1.051 182 R CA -0.246 55.869 56.100 0.024 0.000 1.088 182 R CB 1.279 31.590 30.300 0.018 0.000 1.063 182 R HN 0.645 nan 8.270 nan 0.000 0.511 183 V N 2.059 121.975 119.914 0.004 0.000 2.841 183 V HA 0.400 4.520 4.120 0.000 0.000 0.310 183 V C -0.897 175.191 176.094 -0.010 0.000 1.090 183 V CA -0.821 61.470 62.300 -0.016 0.000 0.930 183 V CB 1.851 33.676 31.823 0.005 0.000 1.014 183 V HN 0.823 nan 8.190 nan 0.000 0.425 184 E N 1.505 121.691 120.200 -0.024 0.000 2.263 184 E HA 0.556 4.906 4.350 0.000 0.000 0.268 184 E C -1.378 175.223 176.600 0.001 0.000 0.884 184 E CA -0.283 56.117 56.400 -0.000 0.000 0.766 184 E CB 2.092 31.797 29.700 0.008 0.000 1.196 184 E HN 0.717 nan 8.360 nan 0.000 0.416 185 S N 4.707 120.416 115.700 0.015 0.000 2.456 185 S HA 0.535 5.005 4.470 0.000 0.000 0.316 185 S C -0.909 173.704 174.600 0.020 0.000 1.089 185 S CA -0.584 57.625 58.200 0.015 0.000 1.101 185 S CB 0.222 63.434 63.200 0.020 0.000 0.995 185 S HN 0.421 nan 8.310 nan 0.000 0.468 186 I N 5.792 126.350 120.570 -0.020 0.000 2.382 186 I HA 0.322 4.492 4.170 0.000 0.000 0.285 186 I C -0.746 175.366 176.117 -0.008 0.000 1.007 186 I CA -0.640 60.624 61.300 -0.060 0.000 1.142 186 I CB 1.071 38.904 38.000 -0.278 0.000 1.289 186 I HN 0.627 nan 8.210 nan 0.000 0.453 187 Y N 7.232 127.501 120.300 -0.052 0.000 2.365 187 Y HA 0.486 5.036 4.550 0.001 0.000 0.340 187 Y C -0.717 175.188 175.900 0.008 0.000 1.016 187 Y CA -0.898 57.197 58.100 -0.009 0.000 1.196 187 Y CB 0.830 39.296 38.460 0.010 0.000 1.167 187 Y HN 0.392 nan 8.280 nan 0.000 0.509 188 L N 7.126 128.087 121.223 -0.436 0.000 2.315 188 L HA 0.233 4.574 4.340 0.000 0.000 0.278 188 L C -0.260 176.206 176.870 -0.674 0.000 1.088 188 L CA -0.326 54.287 54.840 -0.378 0.000 0.899 188 L CB -0.178 41.832 42.059 -0.081 0.000 1.277 188 L HN 0.659 nan 8.230 nan 0.000 0.431 189 N N 2.080 120.348 118.700 -0.720 0.000 2.431 189 N HA 0.386 5.126 4.740 0.000 0.000 0.265 189 N C -0.613 174.815 175.510 -0.137 0.000 1.184 189 N CA 0.131 52.886 53.050 -0.491 0.000 0.943 189 N CB 0.734 39.123 38.487 -0.162 0.000 1.080 189 N HN 0.329 nan 8.380 nan 0.000 0.477 190 V N 0.000 119.905 119.914 -0.015 0.000 2.409 190 V HA 0.000 4.120 4.120 0.000 0.000 0.244 190 V CA 0.000 62.335 62.300 0.058 0.000 1.235 190 V CB 0.000 31.850 31.823 0.045 0.000 1.184 190 V HN 0.000 nan 8.190 nan 0.000 0.556