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 2gb5_1_B DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXDRII EKLDHGWWVV SHEQKLWLPK GELPYGEAAN FDLVGQRALQ DATA SEQUENCE IGEWQGEPVW LVQQQRRHDX GSVRQVIDLD VGLFQLAGRG VQLAEFYRSH DATA SEQUENCE KYCGYCGHEX YPSKTEWAXL CSHCRERYYP QIAPCIIVAI RRDDSILLAQ DATA SEQUENCE HTRHRNGVHT VLAGFVEVGE TLEQAVAREV XEESGIKVKN LRYVTSQPWP DATA SEQUENCE FPQSLXTAFX AEYDSGDIVI DPKELLEANW YRYDDLPLLP PPGTVARRLI DATA SEQUENCE EDTVAXCRAE Y 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.214 175.328 -0.190 0.000 0.993 -4 H CA 0.000 55.906 56.048 -0.236 0.000 1.023 -4 H CB 0.000 29.541 29.762 -0.368 0.000 1.292 -3 H N -0.479 118.525 119.070 -0.109 0.000 2.683 -3 H HA 0.087 4.653 4.556 0.017 0.000 0.339 -3 H C -0.250 174.810 175.328 -0.446 0.000 1.081 -3 H CA 0.354 56.222 56.048 -0.300 0.000 1.432 -3 H CB 0.386 29.915 29.762 -0.388 0.000 1.462 -3 H HN 0.513 nan 8.280 nan 0.000 0.557 -2 H N 2.349 121.146 119.070 -0.455 0.000 2.615 -2 H HA 0.318 4.885 4.556 0.017 0.000 0.363 -2 H C -0.669 174.182 175.328 -0.795 0.000 1.148 -2 H CA 0.132 55.932 56.048 -0.413 0.000 1.401 -2 H CB 0.342 29.950 29.762 -0.256 0.000 1.461 -2 H HN 0.967 nan 8.280 nan 0.000 0.588 -1 H N -0.187 118.703 119.070 -0.300 0.000 2.961 -1 H HA 0.296 4.862 4.556 0.017 0.000 0.371 -1 H C -0.260 174.992 175.328 -0.126 0.000 1.190 -1 H CA -0.717 55.121 56.048 -0.351 0.000 1.138 -1 H CB 1.026 30.403 29.762 -0.642 0.000 1.816 -1 H HN 0.807 nan 8.280 nan 0.000 0.551 3 R N -0.242 120.353 120.500 0.160 0.000 2.728 3 R HA 0.646 4.997 4.340 0.017 0.000 0.274 3 R C -1.117 175.206 176.300 0.039 0.000 1.030 3 R CA -1.155 55.004 56.100 0.097 0.000 0.876 3 R CB 0.667 31.035 30.300 0.113 0.000 1.259 3 R HN 0.398 nan 8.270 nan 0.000 0.468 4 I N 2.149 122.723 120.570 0.007 0.000 2.556 4 I HA 0.121 4.302 4.170 0.017 0.000 0.284 4 I C 0.396 176.469 176.117 -0.073 0.000 1.114 4 I CA -0.332 60.949 61.300 -0.031 0.000 1.418 4 I CB 0.666 38.651 38.000 -0.025 0.000 1.394 4 I HN 0.399 nan 8.210 nan 0.000 0.552 5 I N 6.449 126.949 120.570 -0.117 0.000 2.634 5 I HA 0.040 4.220 4.170 0.017 0.000 0.284 5 I C 0.387 176.438 176.117 -0.111 0.000 1.124 5 I CA 0.227 61.426 61.300 -0.169 0.000 1.417 5 I CB 0.517 38.391 38.000 -0.209 0.000 1.396 5 I HN 0.592 nan 8.210 nan 0.000 0.571 6 E N 3.017 123.164 120.200 -0.088 0.000 2.285 6 E HA 0.432 4.793 4.350 0.017 0.000 0.254 6 E C 0.956 177.532 176.600 -0.039 0.000 1.011 6 E CA -0.309 56.062 56.400 -0.048 0.000 0.873 6 E CB 0.828 30.517 29.700 -0.017 0.000 1.229 6 E HN 0.456 nan 8.360 nan 0.000 0.422 7 K N 0.108 120.494 120.400 -0.024 0.000 2.026 7 K HA 0.018 4.348 4.320 0.017 0.000 0.208 7 K C 1.606 178.220 176.600 0.024 0.000 1.048 7 K CA 1.942 58.218 56.287 -0.018 0.000 0.929 7 K CB -1.542 30.948 32.500 -0.017 0.000 0.713 7 K HN 0.398 nan 8.250 nan 0.000 0.439 8 L N 2.412 123.663 121.223 0.047 0.000 2.922 8 L HA 0.323 4.673 4.340 0.017 0.000 0.244 8 L C -0.262 176.701 176.870 0.155 0.000 1.324 8 L CA 0.030 54.930 54.840 0.100 0.000 1.172 8 L CB -1.464 nan 42.059 nan 0.000 1.545 8 L HN 0.395 nan 8.230 nan 0.000 0.438 9 D N -0.651 119.835 120.400 0.144 0.000 2.198 9 D HA 0.674 5.325 4.640 0.017 0.000 0.247 9 D C -0.400 176.117 176.300 0.361 0.000 1.010 9 D CA 0.156 54.254 54.000 0.163 0.000 0.880 9 D CB 1.779 42.598 40.800 0.032 0.000 1.209 9 D HN 0.826 nan 8.370 nan 0.000 0.451 10 H N -1.079 118.200 119.070 0.348 0.000 2.942 10 H HA 0.797 5.364 4.556 0.018 0.000 0.316 10 H C 0.233 175.640 175.328 0.132 0.000 1.323 10 H CA -0.691 55.528 56.048 0.285 0.000 1.144 10 H CB 1.254 31.080 29.762 0.107 0.000 1.866 10 H HN 0.649 nan 8.280 nan 0.000 0.545 11 G N -1.192 107.603 108.800 -0.008 0.000 2.306 11 G HA2 -0.027 3.944 3.960 0.017 0.000 0.262 11 G HA3 -0.027 3.944 3.960 0.017 0.000 0.262 11 G C -1.762 172.812 174.900 -0.542 0.000 1.263 11 G CA -0.700 44.279 45.100 -0.203 0.000 1.088 11 G HN 0.609 nan 8.290 nan 0.000 0.489 12 W N -0.271 120.874 121.300 -0.260 0.000 2.449 12 W HA 0.719 5.389 4.660 0.016 0.000 0.331 12 W C -0.604 175.662 176.519 -0.422 0.000 1.119 12 W CA -0.199 57.057 57.345 -0.148 0.000 1.240 12 W CB 1.120 30.620 29.460 0.067 0.000 1.251 12 W HN 0.490 nan 8.180 nan 0.000 0.576 13 W N 2.237 123.739 121.300 0.337 0.000 2.424 13 W HA 0.524 5.194 4.660 0.016 0.000 0.318 13 W C -1.139 175.495 176.519 0.191 0.000 1.016 13 W CA -1.041 56.440 57.345 0.228 0.000 1.268 13 W CB 0.864 30.357 29.460 0.055 0.000 1.297 13 W HN -0.165 nan 8.180 nan 0.000 0.428 14 V N 4.824 124.944 119.914 0.343 0.000 2.339 14 V HA 0.178 4.308 4.120 0.017 0.000 0.261 14 V C -0.061 176.186 176.094 0.255 0.000 1.058 14 V CA -0.746 61.694 62.300 0.232 0.000 0.897 14 V CB 0.318 32.208 31.823 0.113 0.000 1.052 14 V HN 0.319 nan 8.190 nan 0.000 0.480 15 V N 4.438 124.519 119.914 0.277 0.000 2.288 15 V HA 0.402 4.532 4.120 0.017 0.000 0.266 15 V C 0.358 176.564 176.094 0.186 0.000 1.048 15 V CA 0.137 62.578 62.300 0.235 0.000 0.842 15 V CB 1.097 33.080 31.823 0.266 0.000 1.064 15 V HN 0.796 nan 8.190 nan 0.000 0.472 16 S N 3.767 119.555 115.700 0.146 0.000 2.513 16 S HA 0.680 5.160 4.470 0.017 0.000 0.299 16 S C -1.113 173.588 174.600 0.169 0.000 1.087 16 S CA -0.481 57.797 58.200 0.130 0.000 1.012 16 S CB 1.176 64.422 63.200 0.077 0.000 1.044 16 S HN 0.867 nan 8.310 nan 0.000 0.485 17 H N 2.257 121.340 119.070 0.021 0.000 3.099 17 H HA 0.194 4.759 4.556 0.015 0.000 0.342 17 H C -0.956 174.373 175.328 0.001 0.000 1.054 17 H CA -0.169 55.881 56.048 0.004 0.000 1.328 17 H CB 0.946 30.702 29.762 -0.010 0.000 1.876 17 H HN 0.960 nan 8.280 nan 0.000 0.495 18 E N 4.468 124.457 120.200 -0.352 0.000 2.228 18 E HA -0.281 4.079 4.350 0.017 0.000 0.213 18 E C 0.087 176.628 176.600 -0.098 0.000 1.282 18 E CA 1.055 57.303 56.400 -0.253 0.000 0.707 18 E CB -0.697 28.827 29.700 -0.293 0.000 1.150 18 E HN 0.800 nan 8.360 nan 0.000 0.362 19 Q N -3.544 116.212 119.800 -0.073 0.000 2.342 19 Q HA -0.242 4.108 4.340 0.017 0.000 0.196 19 Q C -0.252 175.739 176.000 -0.016 0.000 0.629 19 Q CA 1.731 57.503 55.803 -0.051 0.000 1.365 19 Q CB -0.923 27.787 28.738 -0.046 0.000 1.406 19 Q HN 0.425 nan 8.270 nan 0.000 0.840 20 K N 0.770 121.181 120.400 0.018 0.000 2.238 20 K HA 0.837 5.167 4.320 0.017 0.000 0.239 20 K C -0.108 176.541 176.600 0.082 0.000 0.987 20 K CA -0.660 55.663 56.287 0.059 0.000 0.857 20 K CB 1.627 34.177 32.500 0.083 0.000 1.154 20 K HN 0.192 nan 8.250 nan 0.000 0.439 21 L N -2.542 118.747 121.223 0.110 0.000 2.303 21 L HA 0.669 5.020 4.340 0.017 0.000 0.256 21 L C -1.424 175.591 176.870 0.243 0.000 1.034 21 L CA -1.014 53.921 54.840 0.158 0.000 0.832 21 L CB 1.203 43.333 42.059 0.117 0.000 1.403 21 L HN 0.653 nan 8.230 nan 0.000 0.419 22 W N 2.874 124.211 121.300 0.062 0.000 2.388 22 W HA 0.573 5.245 4.660 0.019 0.000 0.308 22 W C -1.290 175.271 176.519 0.071 0.000 1.263 22 W CA -1.037 56.346 57.345 0.062 0.000 1.286 22 W CB 0.750 30.238 29.460 0.047 0.000 1.294 22 W HN 0.364 nan 8.180 nan 0.000 0.493 23 L N 10.428 131.614 121.223 -0.062 0.000 2.556 23 L HA 0.260 4.611 4.340 0.017 0.000 0.243 23 L C -1.965 174.742 176.870 -0.272 0.000 1.331 23 L CA -1.903 52.835 54.840 -0.170 0.000 0.927 23 L CB 0.772 42.825 42.059 -0.009 0.000 1.219 23 L HN 0.180 nan 8.230 nan 0.000 0.490 24 P HA 0.022 nan 4.420 nan 0.000 0.267 24 P C 0.672 177.882 177.300 -0.151 0.000 1.205 24 P CA 0.484 63.359 63.100 -0.376 0.000 0.765 24 P CB 0.806 32.151 31.700 -0.591 0.000 0.828 25 K N 2.429 122.800 120.400 -0.049 0.000 3.016 25 K HA -0.177 4.153 4.320 0.017 0.000 0.262 25 K C 1.148 177.742 176.600 -0.010 0.000 1.043 25 K CA 2.024 58.303 56.287 -0.014 0.000 0.761 25 K CB -2.792 29.705 32.500 -0.005 0.000 1.230 25 K HN 1.184 nan 8.250 nan 0.000 0.485 26 G N -1.912 106.878 108.800 -0.016 0.000 2.162 26 G HA2 -0.235 3.735 3.960 0.017 0.000 0.260 26 G HA3 -0.235 3.735 3.960 0.017 0.000 0.260 26 G C -0.126 174.776 174.900 0.004 0.000 0.976 26 G CA 0.697 45.798 45.100 0.002 0.000 0.655 26 G HN 1.202 nan 8.290 nan 0.000 0.533 27 E N -0.813 119.377 120.200 -0.018 0.000 2.212 27 E HA 0.578 4.938 4.350 0.017 0.000 0.268 27 E C -0.427 176.177 176.600 0.007 0.000 0.902 27 E CA -1.201 55.212 56.400 0.021 0.000 0.779 27 E CB 2.143 31.870 29.700 0.045 0.000 1.172 27 E HN 0.125 nan 8.360 nan 0.000 0.409 28 L N 4.287 125.574 121.223 0.107 0.000 2.418 28 L HA 0.205 4.555 4.340 0.017 0.000 0.274 28 L C -2.395 174.615 176.870 0.234 0.000 1.135 28 L CA -1.361 53.577 54.840 0.164 0.000 0.870 28 L CB 0.069 42.265 42.059 0.227 0.000 1.154 28 L HN 0.282 nan 8.230 nan 0.000 0.462 29 P HA 0.015 nan 4.420 nan 0.000 0.261 29 P C -1.796 175.587 177.300 0.138 0.000 1.183 29 P CA 0.515 63.512 63.100 -0.171 0.000 0.761 29 P CB 0.040 31.377 31.700 -0.606 0.000 0.785 30 Y N 3.103 123.410 120.300 0.013 0.000 2.462 30 Y HA 0.656 5.216 4.550 0.017 0.000 0.346 30 Y C 0.493 176.572 175.900 0.299 0.000 0.976 30 Y CA 0.422 58.444 58.100 -0.131 0.000 1.044 30 Y CB 1.884 39.921 38.460 -0.706 0.000 1.230 30 Y HN 0.776 nan 8.280 nan 0.000 0.455 31 G N 3.805 112.359 108.800 -0.409 0.000 2.270 31 G HA2 -0.023 3.947 3.960 0.017 0.000 0.268 31 G HA3 -0.023 3.947 3.960 0.017 0.000 0.268 31 G C -1.529 173.545 174.900 0.290 0.000 1.312 31 G CA -1.018 44.046 45.100 -0.059 0.000 1.050 31 G HN 0.571 nan 8.290 nan 0.000 0.474 32 E N 0.546 120.863 120.200 0.195 0.000 2.354 32 E HA 0.462 4.822 4.350 0.017 0.000 0.269 32 E C 1.561 178.265 176.600 0.173 0.000 1.036 32 E CA 0.218 56.737 56.400 0.198 0.000 0.876 32 E CB 1.499 31.226 29.700 0.044 0.000 1.009 32 E HN 0.946 nan 8.360 nan 0.000 0.416 33 A N 3.418 126.317 122.820 0.132 0.000 1.927 33 A HA -0.270 4.060 4.320 0.017 0.000 0.220 33 A C 2.110 179.565 177.584 -0.215 0.000 1.185 33 A CA 2.410 54.282 52.037 -0.276 0.000 0.639 33 A CB -0.564 18.282 19.000 -0.258 0.000 0.820 33 A HN 0.685 nan 8.150 nan 0.000 0.451 34 A N -0.151 122.591 122.820 -0.131 0.000 2.015 34 A HA -0.155 4.175 4.320 0.017 0.000 0.219 34 A C 1.807 179.278 177.584 -0.188 0.000 1.163 34 A CA 1.569 53.525 52.037 -0.135 0.000 0.646 34 A CB -0.579 18.367 19.000 -0.090 0.000 0.806 34 A HN 0.577 nan 8.150 nan 0.000 0.448 35 N N -0.512 118.010 118.700 -0.297 0.000 2.223 35 N HA -0.090 4.660 4.740 0.017 0.000 0.185 35 N C 0.246 175.385 175.510 -0.617 0.000 1.016 35 N CA 1.124 53.863 53.050 -0.518 0.000 0.863 35 N CB -0.385 37.643 38.487 -0.765 0.000 0.983 35 N HN 0.530 nan 8.380 nan 0.000 0.429 36 F N 0.267 120.168 119.950 -0.083 0.000 2.684 36 F HA 0.233 4.770 4.527 0.017 0.000 0.298 36 F C 1.095 176.822 175.800 -0.121 0.000 1.120 36 F CA -0.331 57.663 58.000 -0.009 0.000 1.332 36 F CB -1.027 37.966 39.000 -0.012 0.000 0.986 36 F HN -0.028 nan 8.300 nan 0.000 0.524 37 D N 0.937 121.306 120.400 -0.051 0.000 2.733 37 D HA -0.230 4.420 4.640 0.017 0.000 0.232 37 D C 1.049 177.265 176.300 -0.141 0.000 1.161 37 D CA 1.146 55.089 54.000 -0.095 0.000 0.653 37 D CB -1.857 38.895 40.800 -0.081 0.000 1.052 37 D HN 0.516 nan 8.370 nan 0.000 0.424 38 L N -0.828 120.275 121.223 -0.200 0.000 2.607 38 L HA 0.237 4.587 4.340 0.017 0.000 0.228 38 L C 1.032 177.752 176.870 -0.251 0.000 1.123 38 L CA -0.023 54.644 54.840 -0.288 0.000 0.890 38 L CB 0.904 42.631 42.059 -0.554 0.000 1.103 38 L HN 0.408 nan 8.230 nan 0.000 0.468 39 V N 0.515 120.315 119.914 -0.189 0.000 2.655 39 V HA 0.257 4.387 4.120 0.017 0.000 0.300 39 V C 1.414 177.439 176.094 -0.115 0.000 1.044 39 V CA 0.988 63.202 62.300 -0.143 0.000 1.095 39 V CB 0.583 32.343 31.823 -0.105 0.000 0.952 39 V HN 0.596 nan 8.190 nan 0.000 0.485 40 G N 2.816 111.557 108.800 -0.098 0.000 2.241 40 G HA2 -0.199 3.771 3.960 0.017 0.000 0.244 40 G HA3 -0.199 3.771 3.960 0.017 0.000 0.244 40 G C 0.288 175.142 174.900 -0.077 0.000 0.998 40 G CA -0.056 44.998 45.100 -0.077 0.000 0.621 40 G HN 0.599 nan 8.290 nan 0.000 0.519 41 Q N 0.786 120.529 119.800 -0.096 0.000 2.454 41 Q HA 0.374 4.725 4.340 0.017 0.000 0.247 41 Q C 0.863 176.829 176.000 -0.057 0.000 1.028 41 Q CA 0.039 55.794 55.803 -0.081 0.000 0.910 41 Q CB 0.512 29.191 28.738 -0.098 0.000 1.276 41 Q HN 0.554 nan 8.270 nan 0.000 0.489 42 R N 0.085 120.567 120.500 -0.029 0.000 2.441 42 R HA 0.609 4.959 4.340 0.017 0.000 0.284 42 R C -0.543 175.783 176.300 0.045 0.000 1.070 42 R CA -0.230 55.871 56.100 0.002 0.000 1.047 42 R CB 0.906 31.207 30.300 0.003 0.000 1.016 42 R HN 0.621 nan 8.270 nan 0.000 0.477 43 A N 2.575 125.449 122.820 0.090 0.000 2.498 43 A HA 0.578 4.909 4.320 0.017 0.000 0.298 43 A C -1.685 176.114 177.584 0.357 0.000 1.075 43 A CA -0.698 51.474 52.037 0.225 0.000 0.714 43 A CB 1.712 20.795 19.000 0.138 0.000 1.299 43 A HN 0.537 nan 8.150 nan 0.000 0.407 44 L N 0.813 122.293 121.223 0.427 0.000 2.349 44 L HA 0.522 4.872 4.340 0.017 0.000 0.278 44 L C -0.011 177.089 176.870 0.384 0.000 0.996 44 L CA -0.142 54.935 54.840 0.395 0.000 0.825 44 L CB 1.857 44.081 42.059 0.275 0.000 1.243 44 L HN 0.818 nan 8.230 nan 0.000 0.412 45 Q N 4.660 124.589 119.800 0.214 0.000 2.293 45 Q HA 0.264 4.615 4.340 0.017 0.000 0.263 45 Q C 0.564 176.578 176.000 0.024 0.000 1.002 45 Q CA 0.036 55.693 55.803 -0.243 0.000 0.910 45 Q CB 0.756 29.123 28.738 -0.618 0.000 1.185 45 Q HN 0.859 nan 8.270 nan 0.000 0.401 46 I N 0.742 121.299 120.570 -0.021 0.000 4.018 46 I HA 0.542 4.722 4.170 0.017 0.000 0.337 46 I C 0.597 176.773 176.117 0.100 0.000 1.327 46 I CA 0.033 61.380 61.300 0.080 0.000 1.100 46 I CB 0.561 38.506 38.000 -0.092 0.000 1.025 46 I HN 0.632 nan 8.210 nan 0.000 0.396 47 G N 0.972 109.776 108.800 0.005 0.000 2.360 47 G HA2 0.264 4.234 3.960 0.017 0.000 0.276 47 G HA3 0.264 4.234 3.960 0.017 0.000 0.276 47 G C -1.908 172.987 174.900 -0.009 0.000 1.256 47 G CA -0.562 44.562 45.100 0.039 0.000 0.890 47 G HN 0.200 nan 8.290 nan 0.000 0.486 48 E N -0.554 119.692 120.200 0.076 0.000 2.304 48 E HA 0.410 4.770 4.350 0.017 0.000 0.277 48 E C -1.874 174.882 176.600 0.261 0.000 0.898 48 E CA -0.809 55.660 56.400 0.116 0.000 0.764 48 E CB 2.204 31.949 29.700 0.075 0.000 1.216 48 E HN 0.562 nan 8.360 nan 0.000 0.419 49 W N 6.241 127.577 121.300 0.061 0.000 2.463 49 W HA 0.202 4.873 4.660 0.017 0.000 0.316 49 W C -0.791 175.834 176.519 0.176 0.000 1.004 49 W CA -0.467 56.906 57.345 0.047 0.000 1.309 49 W CB 1.106 30.475 29.460 -0.152 0.000 1.288 49 W HN 0.742 nan 8.180 nan 0.000 0.423 50 Q N 3.714 123.227 119.800 -0.477 0.000 2.452 50 Q HA -0.220 4.131 4.340 0.017 0.000 0.318 50 Q C 0.969 176.940 176.000 -0.048 0.000 1.386 50 Q CA 1.273 56.858 55.803 -0.363 0.000 0.872 50 Q CB -1.608 26.841 28.738 -0.482 0.000 1.151 50 Q HN 1.030 nan 8.270 nan 0.000 0.417 51 G N -0.854 107.952 108.800 0.009 0.000 2.148 51 G HA2 -0.292 3.678 3.960 0.017 0.000 0.254 51 G HA3 -0.292 3.678 3.960 0.017 0.000 0.254 51 G C -0.196 174.798 174.900 0.157 0.000 0.981 51 G CA 0.483 45.624 45.100 0.070 0.000 0.670 51 G HN 0.354 nan 8.290 nan 0.000 0.528 52 E N 0.268 120.611 120.200 0.239 0.000 2.272 52 E HA 0.399 4.759 4.350 0.017 0.000 0.269 52 E C -2.744 174.017 176.600 0.268 0.000 0.877 52 E CA -1.844 54.746 56.400 0.318 0.000 0.755 52 E CB 2.735 32.701 29.700 0.443 0.000 1.192 52 E HN 0.078 nan 8.360 nan 0.000 0.422 53 P HA 0.081 nan 4.420 nan 0.000 0.272 53 P C -0.552 176.640 177.300 -0.180 0.000 1.230 53 P CA -0.342 62.621 63.100 -0.228 0.000 0.788 53 P CB 0.618 31.916 31.700 -0.670 0.000 0.949 54 V N 2.177 121.934 119.914 -0.262 0.000 2.384 54 V HA 0.350 4.480 4.120 0.017 0.000 0.287 54 V C -0.641 175.249 176.094 -0.340 0.000 1.020 54 V CA -0.376 61.831 62.300 -0.154 0.000 0.850 54 V CB 0.685 32.479 31.823 -0.049 0.000 0.987 54 V HN 0.553 nan 8.190 nan 0.000 0.436 55 W N 4.466 125.681 121.300 -0.141 0.000 2.606 55 W HA 0.701 5.370 4.660 0.016 0.000 0.332 55 W C -0.464 176.087 176.519 0.054 0.000 1.052 55 W CA -0.775 56.522 57.345 -0.079 0.000 1.223 55 W CB 1.777 31.098 29.460 -0.233 0.000 1.383 55 W HN 0.411 nan 8.180 nan 0.000 0.524 56 L N 4.354 125.776 121.223 0.332 0.000 2.272 56 L HA 0.710 5.060 4.340 0.017 0.000 0.289 56 L C -0.948 176.090 176.870 0.280 0.000 1.032 56 L CA -0.602 54.382 54.840 0.240 0.000 0.810 56 L CB 0.791 42.923 42.059 0.121 0.000 1.205 56 L HN 0.215 nan 8.230 nan 0.000 0.422 57 V N 5.105 125.173 119.914 0.257 0.000 2.540 57 V HA 0.424 4.555 4.120 0.017 0.000 0.302 57 V C -0.297 175.871 176.094 0.124 0.000 1.035 57 V CA -0.580 61.832 62.300 0.187 0.000 0.873 57 V CB 1.603 33.539 31.823 0.189 0.000 0.992 57 V HN 0.733 nan 8.190 nan 0.000 0.428 58 Q N 4.350 124.198 119.800 0.080 0.000 2.509 58 Q HA 0.512 4.862 4.340 0.017 0.000 0.230 58 Q C -0.514 175.507 176.000 0.034 0.000 1.089 58 Q CA -0.021 55.829 55.803 0.078 0.000 0.901 58 Q CB 1.074 29.851 28.738 0.065 0.000 1.208 58 Q HN 0.733 nan 8.270 nan 0.000 0.529 59 Q N 1.916 121.723 119.800 0.011 0.000 2.426 59 Q HA 0.231 4.582 4.340 0.017 0.000 0.278 59 Q C -1.824 174.068 176.000 -0.180 0.000 1.007 59 Q CA -0.769 54.962 55.803 -0.118 0.000 0.850 59 Q CB 1.864 30.525 28.738 -0.129 0.000 1.427 59 Q HN 0.392 nan 8.270 nan 0.000 0.391 60 Q N 2.633 122.206 119.800 -0.378 0.000 2.278 60 Q HA 0.380 4.730 4.340 0.017 0.000 0.257 60 Q C -1.209 174.614 176.000 -0.294 0.000 0.928 60 Q CA -0.310 55.288 55.803 -0.342 0.000 0.932 60 Q CB 0.877 29.282 28.738 -0.556 0.000 1.221 60 Q HN 0.416 nan 8.270 nan 0.000 0.434 61 R N 3.150 123.476 120.500 -0.291 0.000 2.573 61 R HA 0.366 4.716 4.340 0.017 0.000 0.272 61 R C 0.630 176.796 176.300 -0.224 0.000 1.009 61 R CA -0.500 55.378 56.100 -0.370 0.000 1.059 61 R CB 0.345 30.199 30.300 -0.743 0.000 1.112 61 R HN 0.787 nan 8.270 nan 0.000 0.517 62 R N 0.297 120.658 120.500 -0.231 0.000 2.120 62 R HA -0.041 4.310 4.340 0.017 0.000 0.234 62 R C 0.229 176.267 176.300 -0.436 0.000 1.123 62 R CA 1.321 57.218 56.100 -0.337 0.000 0.975 62 R CB 0.020 30.067 30.300 -0.421 0.000 0.866 62 R HN 0.499 nan 8.270 nan 0.000 0.446 63 H N -0.120 118.993 119.070 0.071 0.000 2.895 63 H HA 0.205 4.772 4.556 0.018 0.000 0.373 63 H C -0.414 175.084 175.328 0.283 0.000 1.174 63 H CA -0.927 55.214 56.048 0.154 0.000 1.144 63 H CB 1.586 31.447 29.762 0.165 0.000 1.793 63 H HN -0.023 nan 8.280 nan 0.000 0.551 67 S N -0.953 114.803 115.700 0.093 0.000 2.572 67 S HA 0.185 4.666 4.470 0.017 0.000 0.279 67 S C 1.610 176.291 174.600 0.135 0.000 1.341 67 S CA 0.331 58.601 58.200 0.117 0.000 1.043 67 S CB 1.422 64.705 63.200 0.138 0.000 0.887 67 S HN 1.642 nan 8.310 nan 0.000 0.516 68 V N 4.997 124.991 119.914 0.132 0.000 2.867 68 V HA -0.075 4.056 4.120 0.017 0.000 0.260 68 V C 2.793 179.104 176.094 0.362 0.000 1.099 68 V CA 2.216 64.603 62.300 0.146 0.000 1.122 68 V CB -0.795 30.981 31.823 -0.078 0.000 0.708 68 V HN 0.895 nan 8.190 nan 0.000 0.490 69 R N -0.649 120.093 120.500 0.405 0.000 2.159 69 R HA -0.151 4.199 4.340 0.017 0.000 0.237 69 R C 2.148 178.512 176.300 0.107 0.000 1.131 69 R CA 2.063 58.320 56.100 0.263 0.000 0.982 69 R CB -0.783 29.513 30.300 -0.007 0.000 0.868 69 R HN 0.867 nan 8.270 nan 0.000 0.453 70 Q N -1.106 118.756 119.800 0.104 0.000 2.437 70 Q HA 0.090 4.440 4.340 0.017 0.000 0.210 70 Q C 1.804 177.831 176.000 0.045 0.000 0.972 70 Q CA 1.386 57.222 55.803 0.055 0.000 0.903 70 Q CB 0.180 28.953 28.738 0.057 0.000 0.967 70 Q HN 0.584 nan 8.270 nan 0.000 0.486 71 V N -0.047 119.919 119.914 0.086 0.000 3.214 71 V HA 0.140 4.270 4.120 0.017 0.000 0.330 71 V C 1.268 177.353 176.094 -0.016 0.000 1.403 71 V CA 0.117 62.459 62.300 0.070 0.000 1.143 71 V CB -0.230 31.666 31.823 0.121 0.000 1.098 71 V HN 0.218 nan 8.190 nan 0.000 0.463 72 I N 0.594 121.041 120.570 -0.205 0.000 3.001 72 I HA -0.140 4.040 4.170 0.017 0.000 0.268 72 I C 2.153 178.031 176.117 -0.398 0.000 1.267 72 I CA 1.574 62.460 61.300 -0.690 0.000 1.472 72 I CB 0.148 37.775 38.000 -0.621 0.000 1.089 72 I HN 0.729 nan 8.210 nan 0.000 0.468 73 D N 0.520 120.807 120.400 -0.189 0.000 2.312 73 D HA -0.127 4.524 4.640 0.017 0.000 0.211 73 D C 1.065 177.313 176.300 -0.086 0.000 0.964 73 D CA 0.212 54.145 54.000 -0.112 0.000 0.877 73 D CB -0.177 40.589 40.800 -0.057 0.000 0.924 73 D HN 0.183 nan 8.370 nan 0.000 0.515 74 L N 1.881 123.047 121.223 -0.094 0.000 2.476 74 L HA 0.199 4.549 4.340 0.017 0.000 0.264 74 L C 1.095 177.914 176.870 -0.086 0.000 1.224 74 L CA 0.479 55.271 54.840 -0.080 0.000 0.821 74 L CB -0.162 41.827 42.059 -0.117 0.000 1.101 74 L HN 0.213 nan 8.230 nan 0.000 0.488 75 D N 0.501 120.860 120.400 -0.068 0.000 2.506 75 D HA 0.207 4.857 4.640 0.017 0.000 0.234 75 D C 1.272 177.490 176.300 -0.137 0.000 1.143 75 D CA 0.422 54.406 54.000 -0.027 0.000 0.871 75 D CB 0.285 41.188 40.800 0.172 0.000 1.190 75 D HN 0.455 nan 8.370 nan 0.000 0.459 76 V N 2.300 122.194 119.914 -0.034 0.000 2.392 76 V HA -0.052 4.079 4.120 0.017 0.000 0.249 76 V C 3.026 179.073 176.094 -0.078 0.000 1.059 76 V CA 2.307 64.616 62.300 0.016 0.000 1.051 76 V CB -0.802 31.061 31.823 0.065 0.000 0.658 76 V HN 0.881 nan 8.190 nan 0.000 0.455 77 G N -0.591 108.062 108.800 -0.245 0.000 2.464 77 G HA2 -0.139 3.831 3.960 0.017 0.000 0.217 77 G HA3 -0.139 3.831 3.960 0.017 0.000 0.217 77 G C 1.492 175.835 174.900 -0.930 0.000 1.138 77 G CA 0.619 45.471 45.100 -0.412 0.000 0.793 77 G HN 0.435 nan 8.290 nan 0.000 0.539 78 L N -0.454 119.924 121.223 -1.409 0.000 2.131 78 L HA 0.302 4.652 4.340 0.017 0.000 0.206 78 L C 2.290 178.811 176.870 -0.580 0.000 1.087 78 L CA 0.980 55.055 54.840 -1.275 0.000 0.767 78 L CB -0.559 40.599 42.059 -1.502 0.000 0.917 78 L HN 0.196 nan 8.230 nan 0.000 0.441 79 F N 0.244 119.904 119.950 -0.483 0.000 2.134 79 F HA -0.213 4.325 4.527 0.018 0.000 0.299 79 F C 2.408 178.070 175.800 -0.229 0.000 1.097 79 F CA 1.741 59.575 58.000 -0.276 0.000 1.264 79 F CB -0.326 38.580 39.000 -0.156 0.000 1.001 79 F HN 0.204 nan 8.300 nan 0.000 0.479 80 Q N 0.104 119.718 119.800 -0.310 0.000 2.084 80 Q HA -0.181 4.169 4.340 0.017 0.000 0.202 80 Q C 2.322 178.130 176.000 -0.320 0.000 0.978 80 Q CA 1.940 57.554 55.803 -0.316 0.000 0.844 80 Q CB -0.310 28.345 28.738 -0.138 0.000 0.898 80 Q HN 0.465 nan 8.270 nan 0.000 0.426 81 L N -0.208 120.830 121.223 -0.308 0.000 2.156 81 L HA -0.106 4.244 4.340 0.017 0.000 0.208 81 L C 2.438 179.146 176.870 -0.271 0.000 1.095 81 L CA 0.716 55.404 54.840 -0.254 0.000 0.770 81 L CB -0.503 41.418 42.059 -0.231 0.000 0.914 81 L HN 0.197 nan 8.230 nan 0.000 0.439 82 A N 0.405 123.033 122.820 -0.320 0.000 1.930 82 A HA -0.076 4.254 4.320 0.017 0.000 0.217 82 A C 2.400 179.796 177.584 -0.313 0.000 1.175 82 A CA 1.569 53.452 52.037 -0.257 0.000 0.627 82 A CB -1.091 17.783 19.000 -0.210 0.000 0.815 82 A HN 0.415 nan 8.150 nan 0.000 0.443 83 G N -0.478 108.034 108.800 -0.481 0.000 2.408 83 G HA2 -0.235 3.736 3.960 0.017 0.000 0.217 83 G HA3 -0.235 3.736 3.960 0.017 0.000 0.217 83 G C 1.700 176.376 174.900 -0.374 0.000 1.150 83 G CA 0.967 45.753 45.100 -0.524 0.000 0.776 83 G HN 0.583 nan 8.290 nan 0.000 0.542 84 R N 0.393 120.701 120.500 -0.320 0.000 2.105 84 R HA -0.024 4.326 4.340 0.017 0.000 0.239 84 R C 2.618 178.738 176.300 -0.301 0.000 1.135 84 R CA 1.735 57.660 56.100 -0.293 0.000 0.967 84 R CB -0.682 29.462 30.300 -0.260 0.000 0.861 84 R HN 0.295 nan 8.270 nan 0.000 0.442 85 G N 0.212 108.870 108.800 -0.237 0.000 2.404 85 G HA2 -0.182 3.789 3.960 0.017 0.000 0.215 85 G HA3 -0.182 3.789 3.960 0.017 0.000 0.215 85 G C 1.435 176.260 174.900 -0.126 0.000 1.174 85 G CA 0.706 45.709 45.100 -0.161 0.000 0.780 85 G HN 0.202 nan 8.290 nan 0.000 0.537 86 V N 0.638 120.464 119.914 -0.146 0.000 2.252 86 V HA -0.306 3.824 4.120 0.017 0.000 0.249 86 V C 2.936 178.943 176.094 -0.145 0.000 1.056 86 V CA 2.439 64.658 62.300 -0.135 0.000 1.022 86 V CB -0.643 31.065 31.823 -0.191 0.000 0.641 86 V HN 0.428 nan 8.190 nan 0.000 0.445 87 Q N -0.903 118.778 119.800 -0.198 0.000 2.084 87 Q HA -0.148 4.202 4.340 0.017 0.000 0.202 87 Q C 2.299 178.215 176.000 -0.140 0.000 0.978 87 Q CA 1.478 57.176 55.803 -0.175 0.000 0.844 87 Q CB -0.185 28.429 28.738 -0.207 0.000 0.898 87 Q HN 0.565 nan 8.270 nan 0.000 0.426 88 L N -0.166 120.934 121.223 -0.204 0.000 2.093 88 L HA -0.151 4.199 4.340 0.017 0.000 0.208 88 L C 2.428 179.288 176.870 -0.016 0.000 1.085 88 L CA 0.811 55.522 54.840 -0.216 0.000 0.755 88 L CB -0.471 41.351 42.059 -0.395 0.000 0.904 88 L HN 0.209 nan 8.230 nan 0.000 0.435 89 A N -0.222 122.622 122.820 0.039 0.000 1.930 89 A HA -0.236 4.095 4.320 0.017 0.000 0.217 89 A C 2.189 179.808 177.584 0.058 0.000 1.175 89 A CA 1.808 53.917 52.037 0.120 0.000 0.627 89 A CB -0.356 18.686 19.000 0.070 0.000 0.815 89 A HN 0.354 nan 8.150 nan 0.000 0.443 90 E N -0.783 119.413 120.200 -0.007 0.000 2.152 90 E HA -0.112 4.248 4.350 0.017 0.000 0.192 90 E C 1.543 178.130 176.600 -0.022 0.000 0.983 90 E CA 1.054 57.431 56.400 -0.038 0.000 0.818 90 E CB -0.471 29.194 29.700 -0.058 0.000 0.758 90 E HN 0.548 nan 8.360 nan 0.000 0.467 91 F N 0.148 120.016 119.950 -0.137 0.000 2.069 91 F HA -0.252 4.290 4.527 0.025 0.000 0.298 91 F C 1.607 177.390 175.800 -0.028 0.000 1.113 91 F CA 1.687 59.613 58.000 -0.123 0.000 1.214 91 F CB -0.874 37.954 39.000 -0.287 0.000 0.978 91 F HN 0.053 nan 8.300 nan 0.000 0.474 92 Y N 0.654 120.757 120.300 -0.327 0.000 2.128 92 Y HA -0.193 4.366 4.550 0.015 0.000 0.284 92 Y C 2.888 178.628 175.900 -0.266 0.000 1.154 92 Y CA 1.937 59.813 58.100 -0.373 0.000 1.149 92 Y CB -1.153 37.223 38.460 -0.140 0.000 0.976 92 Y HN 0.093 nan 8.280 nan 0.000 0.505 93 R N 0.342 120.822 120.500 -0.033 0.000 2.091 93 R HA -0.166 4.185 4.340 0.017 0.000 0.238 93 R C 2.293 178.491 176.300 -0.170 0.000 1.136 93 R CA 1.730 57.777 56.100 -0.088 0.000 0.959 93 R CB -0.425 29.820 30.300 -0.092 0.000 0.856 93 R HN 0.445 nan 8.270 nan 0.000 0.437 94 S N -1.202 114.339 115.700 -0.265 0.000 2.603 94 S HA -0.091 4.389 4.470 0.017 0.000 0.229 94 S C 0.262 174.419 174.600 -0.738 0.000 0.972 94 S CA 0.683 58.616 58.200 -0.444 0.000 0.935 94 S CB -0.140 62.776 63.200 -0.474 0.000 0.769 94 S HN 0.532 nan 8.310 nan 0.000 0.536 95 H N -0.381 118.507 119.070 -0.304 0.000 2.767 95 H HA 0.390 4.955 4.556 0.015 0.000 0.235 95 H C 1.097 176.294 175.328 -0.218 0.000 1.256 95 H CA -0.409 55.438 56.048 -0.334 0.000 0.957 95 H CB 0.541 29.988 29.762 -0.525 0.000 2.117 95 H HN 0.262 nan 8.280 nan 0.000 0.602 96 K N 0.307 120.635 120.400 -0.120 0.000 2.097 96 K HA -0.047 4.283 4.320 0.017 0.000 0.205 96 K C -0.481 175.907 176.600 -0.355 0.000 1.050 96 K CA 1.209 57.356 56.287 -0.235 0.000 0.938 96 K CB 0.311 32.630 32.500 -0.301 0.000 0.718 96 K HN 0.239 nan 8.250 nan 0.000 0.442 97 Y N -0.632 119.659 120.300 -0.016 0.000 2.446 97 Y HA 0.260 4.776 4.550 -0.056 0.000 0.338 97 Y C -0.154 175.781 175.900 0.058 0.000 1.055 97 Y CA -1.469 56.645 58.100 0.024 0.000 1.101 97 Y CB 1.203 39.659 38.460 -0.008 0.000 1.221 97 Y HN -0.063 nan 8.280 nan 0.000 0.460 98 C N 2.158 121.649 119.300 0.319 0.000 2.585 98 C HA 0.387 4.857 4.460 0.017 0.000 0.406 98 C C 1.746 176.925 174.990 0.315 0.000 1.312 98 C CA 0.376 59.616 59.018 0.370 0.000 1.924 98 C CB -0.649 27.337 27.740 0.410 0.000 2.578 98 C HN 1.110 nan 8.230 nan 0.000 0.580 99 G N 3.033 112.024 108.800 0.318 0.000 2.484 99 G HA2 -0.091 3.880 3.960 0.017 0.000 0.218 99 G HA3 -0.091 3.880 3.960 0.017 0.000 0.218 99 G C 0.954 175.916 174.900 0.102 0.000 1.130 99 G CA 0.739 45.927 45.100 0.147 0.000 0.784 99 G HN 0.879 nan 8.290 nan 0.000 0.543 100 Y N 0.214 120.662 120.300 0.246 0.000 2.153 100 Y HA -0.055 4.503 4.550 0.013 0.000 0.289 100 Y C 2.954 178.943 175.900 0.149 0.000 1.127 100 Y CA 1.444 59.642 58.100 0.164 0.000 1.131 100 Y CB -0.346 38.190 38.460 0.128 0.000 0.995 100 Y HN 0.374 nan 8.280 nan 0.000 0.505 101 C N -3.318 116.196 119.300 0.356 0.000 3.580 101 C HA 0.747 5.218 4.460 0.017 0.000 0.337 101 C C 1.854 177.025 174.990 0.302 0.000 1.412 101 C CA 0.066 59.271 59.018 0.311 0.000 1.797 101 C CB 0.564 28.517 27.740 0.356 0.000 2.470 101 C HN 0.742 nan 8.230 nan 0.000 0.691 102 G N 0.563 109.519 108.800 0.260 0.000 2.175 102 G HA2 -0.141 3.830 3.960 0.017 0.000 0.244 102 G HA3 -0.141 3.830 3.960 0.017 0.000 0.244 102 G C -0.090 174.896 174.900 0.143 0.000 0.982 102 G CA 0.428 45.607 45.100 0.132 0.000 0.641 102 G HN 0.806 nan 8.290 nan 0.000 0.527 103 H N 0.826 120.000 119.070 0.173 0.000 2.508 103 H HA 0.387 4.978 4.556 0.059 0.000 0.358 103 H C 0.707 176.172 175.328 0.229 0.000 1.212 103 H CA -0.069 56.086 56.048 0.179 0.000 1.356 103 H CB 0.875 30.707 29.762 0.116 0.000 1.525 103 H HN 0.462 nan 8.280 nan 0.000 0.578 107 P HA 0.160 nan 4.420 nan 0.000 0.276 107 P C 0.016 177.395 177.300 0.133 0.000 1.230 107 P CA 0.038 63.208 63.100 0.117 0.000 0.776 107 P CB 1.760 33.488 31.700 0.045 0.000 0.888 108 S N 1.942 117.706 115.700 0.105 0.000 2.568 108 S HA 0.040 4.520 4.470 0.017 0.000 0.282 108 S C 1.078 175.797 174.600 0.198 0.000 1.338 108 S CA -0.142 58.135 58.200 0.127 0.000 1.045 108 S CB 0.101 63.358 63.200 0.095 0.000 0.873 108 S HN 0.341 nan 8.310 nan 0.000 0.516 109 K N 1.465 121.972 120.400 0.178 0.000 2.352 109 K HA 0.040 4.370 4.320 0.017 0.000 0.194 109 K C 1.708 178.403 176.600 0.159 0.000 1.038 109 K CA 0.854 57.247 56.287 0.176 0.000 1.023 109 K CB 0.025 32.614 32.500 0.149 0.000 0.840 109 K HN 0.817 nan 8.250 nan 0.000 0.519 110 T N -0.990 113.642 114.554 0.130 0.000 3.060 110 T HA 0.049 4.409 4.350 0.017 0.000 0.249 110 T C 0.171 174.908 174.700 0.063 0.000 1.079 110 T CA -0.279 61.870 62.100 0.082 0.000 1.013 110 T CB -0.076 68.827 68.868 0.059 0.000 0.975 110 T HN 0.318 nan 8.240 nan 0.000 0.518 111 E N -0.852 119.430 120.200 0.136 0.000 2.409 111 E HA 0.225 4.585 4.350 0.017 0.000 0.280 111 E C -1.623 175.169 176.600 0.319 0.000 1.079 111 E CA -1.234 55.265 56.400 0.165 0.000 0.840 111 E CB -0.089 29.709 29.700 0.164 0.000 1.309 111 E HN 0.079 nan 8.360 nan 0.000 0.447 112 W N 1.319 122.795 121.300 0.293 0.000 2.429 112 W HA 0.576 5.246 4.660 0.016 0.000 0.431 112 W C -0.066 176.498 176.519 0.076 0.000 1.038 112 W CA -0.154 57.277 57.345 0.143 0.000 1.635 112 W CB -0.449 28.961 29.460 -0.083 0.000 1.721 112 W HN 0.632 nan 8.180 nan 0.000 0.366 116 C N 0.459 119.700 119.300 -0.098 0.000 2.365 116 C HA 0.459 4.929 4.460 0.017 0.000 0.351 116 C C 1.798 176.950 174.990 0.269 0.000 1.240 116 C CA 0.370 59.456 59.018 0.112 0.000 2.062 116 C CB 1.255 29.075 27.740 0.133 0.000 2.387 116 C HN 0.972 nan 8.230 nan 0.000 0.537 117 S N 2.019 117.925 115.700 0.344 0.000 2.489 117 S HA -0.119 4.361 4.470 0.017 0.000 0.228 117 S C 1.263 175.980 174.600 0.194 0.000 0.995 117 S CA 1.453 59.835 58.200 0.303 0.000 0.934 117 S CB -0.351 62.997 63.200 0.248 0.000 0.771 117 S HN 0.984 nan 8.310 nan 0.000 0.522 118 H N 0.630 119.714 119.070 0.024 0.000 2.317 118 H HA 0.368 4.943 4.556 0.033 0.000 0.291 118 H C 1.249 176.525 175.328 -0.087 0.000 0.999 118 H CA 0.880 56.841 56.048 -0.144 0.000 1.336 118 H CB 0.185 29.624 29.762 -0.540 0.000 1.485 118 H HN 0.622 nan 8.280 nan 0.000 0.597 119 C N -0.306 118.990 119.300 -0.008 0.000 2.464 119 C HA 0.823 5.293 4.460 0.017 0.000 0.398 119 C C 1.737 176.684 174.990 -0.071 0.000 1.451 119 C CA 0.069 59.044 59.018 -0.072 0.000 1.986 119 C CB 0.513 28.249 27.740 -0.008 0.000 2.004 119 C HN 0.640 nan 8.230 nan 0.000 0.530 120 R N -0.397 120.032 120.500 -0.119 0.000 2.317 120 R HA 0.291 4.642 4.340 0.017 0.000 0.208 120 R C 0.620 176.811 176.300 -0.182 0.000 0.914 120 R CA 0.351 56.379 56.100 -0.120 0.000 1.060 120 R CB -0.804 29.430 30.300 -0.110 0.000 1.015 120 R HN 0.888 nan 8.270 nan 0.000 0.498 121 E N 0.117 120.158 120.200 -0.265 0.000 2.345 121 E HA 0.458 4.818 4.350 0.017 0.000 0.259 121 E C -0.739 175.672 176.600 -0.314 0.000 1.117 121 E CA -0.508 55.627 56.400 -0.442 0.000 0.913 121 E CB 1.235 30.363 29.700 -0.953 0.000 1.057 121 E HN 0.359 nan 8.360 nan 0.000 0.432 122 R N 0.371 120.621 120.500 -0.418 0.000 2.707 122 R HA 0.422 4.772 4.340 0.017 0.000 0.272 122 R C -1.555 174.403 176.300 -0.569 0.000 1.011 122 R CA -0.556 55.314 56.100 -0.382 0.000 0.893 122 R CB 1.307 31.402 30.300 -0.342 0.000 1.233 122 R HN 0.438 nan 8.270 nan 0.000 0.464 123 Y N 0.918 121.031 120.300 -0.310 0.000 2.512 123 Y HA 0.469 5.029 4.550 0.017 0.000 0.348 123 Y C -0.934 174.727 175.900 -0.398 0.000 0.990 123 Y CA -0.647 57.301 58.100 -0.253 0.000 1.033 123 Y CB 1.825 40.025 38.460 -0.434 0.000 1.259 123 Y HN 0.421 nan 8.280 nan 0.000 0.461 124 Y N 1.168 121.501 120.300 0.055 0.000 2.587 124 Y HA 0.571 5.133 4.550 0.021 0.000 0.337 124 Y C -2.295 173.376 175.900 -0.382 0.000 1.065 124 Y CA -2.865 55.096 58.100 -0.233 0.000 1.126 124 Y CB 1.061 39.352 38.460 -0.281 0.000 1.279 124 Y HN 0.362 nan 8.280 nan 0.000 0.489 125 P HA -0.027 nan 4.420 nan 0.000 0.265 125 P C -1.109 176.130 177.300 -0.102 0.000 1.193 125 P CA -0.174 62.531 63.100 -0.658 0.000 0.765 125 P CB 0.434 31.737 31.700 -0.661 0.000 0.823 126 Q N 2.800 122.624 119.800 0.041 0.000 2.279 126 Q HA 0.414 4.764 4.340 0.017 0.000 0.256 126 Q C -1.004 175.023 176.000 0.045 0.000 0.937 126 Q CA -0.273 55.579 55.803 0.081 0.000 0.933 126 Q CB 0.240 29.049 28.738 0.119 0.000 1.189 126 Q HN 0.393 nan 8.270 nan 0.000 0.417 127 I N 2.982 123.586 120.570 0.055 0.000 2.433 127 I HA 0.472 4.652 4.170 0.017 0.000 0.292 127 I C -0.610 175.561 176.117 0.092 0.000 1.001 127 I CA -0.828 60.511 61.300 0.065 0.000 1.119 127 I CB 1.999 40.037 38.000 0.064 0.000 1.289 127 I HN 0.689 nan 8.210 nan 0.000 0.438 128 A N 8.173 131.072 122.820 0.131 0.000 2.412 128 A HA 0.640 4.971 4.320 0.017 0.000 0.334 128 A C -2.556 175.192 177.584 0.273 0.000 1.419 128 A CA -1.572 50.575 52.037 0.184 0.000 0.930 128 A CB -0.258 18.868 19.000 0.210 0.000 1.149 128 A HN 0.326 nan 8.150 nan 0.000 0.515 129 P HA 0.171 nan 4.420 nan 0.000 0.267 129 P C -0.497 176.965 177.300 0.270 0.000 1.209 129 P CA 0.055 63.284 63.100 0.216 0.000 0.763 129 P CB 0.512 32.312 31.700 0.167 0.000 0.816 130 C N 6.117 125.541 119.300 0.206 0.000 2.431 130 C HA 0.655 5.125 4.460 0.017 0.000 0.321 130 C C -0.141 174.903 174.990 0.090 0.000 1.202 130 C CA -0.896 58.185 59.018 0.105 0.000 1.398 130 C CB -0.782 26.947 27.740 -0.017 0.000 2.047 130 C HN 0.607 nan 8.230 nan 0.000 0.465 131 I N 4.710 125.317 120.570 0.062 0.000 2.662 131 I HA 0.703 4.883 4.170 0.017 0.000 0.291 131 I C -0.379 175.764 176.117 0.043 0.000 1.046 131 I CA -0.124 61.228 61.300 0.087 0.000 1.361 131 I CB 0.740 38.728 38.000 -0.019 0.000 1.429 131 I HN 0.699 nan 8.210 nan 0.000 0.558 132 I N 5.479 126.109 120.570 0.100 0.000 2.571 132 I HA 0.636 4.817 4.170 0.017 0.000 0.289 132 I C -1.770 174.404 176.117 0.095 0.000 1.115 132 I CA -0.816 60.509 61.300 0.042 0.000 1.045 132 I CB 1.795 39.779 38.000 -0.027 0.000 1.238 132 I HN 0.636 nan 8.210 nan 0.000 0.424 133 V N 7.309 127.259 119.914 0.060 0.000 2.638 133 V HA 0.850 4.981 4.120 0.017 0.000 0.306 133 V C -0.417 175.714 176.094 0.062 0.000 1.052 133 V CA -0.216 62.136 62.300 0.086 0.000 0.885 133 V CB 1.862 33.717 31.823 0.053 0.000 0.999 133 V HN 0.834 nan 8.190 nan 0.000 0.424 134 A N 7.646 130.512 122.820 0.076 0.000 2.249 134 A HA 0.789 5.120 4.320 0.017 0.000 0.314 134 A C -0.549 177.103 177.584 0.113 0.000 1.290 134 A CA -0.431 51.651 52.037 0.075 0.000 0.893 134 A CB 0.238 19.273 19.000 0.058 0.000 1.165 134 A HN 0.802 nan 8.150 nan 0.000 0.530 135 I N 2.481 123.135 120.570 0.139 0.000 2.331 135 I HA 0.388 4.568 4.170 0.017 0.000 0.292 135 I C 0.645 176.956 176.117 0.324 0.000 0.998 135 I CA -0.231 61.204 61.300 0.225 0.000 1.267 135 I CB 1.304 39.456 38.000 0.253 0.000 1.386 135 I HN 0.729 nan 8.210 nan 0.000 0.476 136 R N 6.172 126.835 120.500 0.271 0.000 2.474 136 R HA 0.614 4.964 4.340 0.017 0.000 0.295 136 R C -0.614 175.774 176.300 0.147 0.000 0.980 136 R CA -0.784 55.445 56.100 0.216 0.000 0.934 136 R CB 1.255 31.636 30.300 0.134 0.000 1.101 136 R HN 0.626 nan 8.270 nan 0.000 0.469 137 R N 4.245 124.719 120.500 -0.043 0.000 2.575 137 R HA 0.152 4.502 4.340 0.017 0.000 0.292 137 R C -0.905 175.240 176.300 -0.258 0.000 1.246 137 R CA -0.307 55.611 56.100 -0.303 0.000 0.973 137 R CB 0.422 30.076 30.300 -1.077 0.000 1.187 137 R HN 0.942 nan 8.270 nan 0.000 0.478 138 D N 1.943 122.284 120.400 -0.097 0.000 3.608 138 D HA -0.290 4.360 4.640 0.017 0.000 0.152 138 D C 0.167 176.372 176.300 -0.159 0.000 0.971 138 D CA 2.127 56.108 54.000 -0.031 0.000 1.072 138 D CB -0.485 40.264 40.800 -0.086 0.000 0.507 138 D HN 0.815 nan 8.370 nan 0.000 0.520 139 D N 0.332 120.422 120.400 -0.518 0.000 2.395 139 D HA 0.256 4.906 4.640 0.017 0.000 0.250 139 D C 0.171 176.288 176.300 -0.306 0.000 1.203 139 D CA 0.341 53.891 54.000 -0.749 0.000 0.872 139 D CB -0.336 39.713 40.800 -1.252 0.000 0.941 139 D HN 0.459 nan 8.370 nan 0.000 0.504 140 S N -1.146 114.462 115.700 -0.154 0.000 2.607 140 S HA 0.631 5.112 4.470 0.017 0.000 0.273 140 S C -0.976 173.716 174.600 0.153 0.000 1.148 140 S CA -1.162 57.038 58.200 0.002 0.000 0.833 140 S CB 1.753 64.953 63.200 -0.000 0.000 1.130 140 S HN 0.201 nan 8.310 nan 0.000 0.470 141 I N 1.148 121.880 120.570 0.270 0.000 2.608 141 I HA 0.539 4.719 4.170 0.017 0.000 0.295 141 I C -1.378 174.962 176.117 0.372 0.000 1.049 141 I CA -1.535 59.955 61.300 0.315 0.000 1.063 141 I CB 1.769 39.873 38.000 0.173 0.000 1.248 141 I HN 0.878 nan 8.210 nan 0.000 0.424 142 L N 7.739 129.099 121.223 0.228 0.000 2.313 142 L HA 0.468 4.818 4.340 0.017 0.000 0.282 142 L C -1.328 175.541 176.870 -0.002 0.000 1.092 142 L CA -0.111 54.629 54.840 -0.167 0.000 0.831 142 L CB 0.788 42.522 42.059 -0.541 0.000 1.159 142 L HN 0.463 nan 8.230 nan 0.000 0.442 143 L N 4.115 125.397 121.223 0.098 0.000 2.354 143 L HA 0.960 5.310 4.340 0.017 0.000 0.264 143 L C -0.081 176.864 176.870 0.125 0.000 1.008 143 L CA -0.367 54.540 54.840 0.112 0.000 0.819 143 L CB 1.345 43.438 42.059 0.056 0.000 1.339 143 L HN 0.851 nan 8.230 nan 0.000 0.420 144 A N 0.900 123.752 122.820 0.053 0.000 2.515 144 A HA 0.770 5.100 4.320 0.017 0.000 0.298 144 A C -1.146 176.407 177.584 -0.052 0.000 1.059 144 A CA -0.574 51.446 52.037 -0.028 0.000 0.698 144 A CB 1.680 20.588 19.000 -0.154 0.000 1.289 144 A HN 0.800 nan 8.150 nan 0.000 0.404 145 Q N 1.587 121.322 119.800 -0.109 0.000 2.241 145 Q HA 0.354 4.705 4.340 0.017 0.000 0.254 145 Q C -0.825 175.115 176.000 -0.101 0.000 0.917 145 Q CA -0.488 55.247 55.803 -0.114 0.000 0.919 145 Q CB 1.356 29.972 28.738 -0.203 0.000 1.237 145 Q HN 0.796 nan 8.270 nan 0.000 0.434 146 H N 0.809 119.823 119.070 -0.093 0.000 2.481 146 H HA 0.113 4.679 4.556 0.017 0.000 0.339 146 H C 0.489 175.785 175.328 -0.053 0.000 1.131 146 H CA -0.252 55.759 56.048 -0.062 0.000 1.301 146 H CB 1.482 31.213 29.762 -0.052 0.000 1.476 146 H HN 0.652 nan 8.280 nan 0.000 0.529 147 T N 1.931 116.517 114.554 0.054 0.000 3.055 147 T HA -0.093 4.268 4.350 0.017 0.000 0.265 147 T C 2.079 176.804 174.700 0.042 0.000 1.111 147 T CA 0.444 62.561 62.100 0.028 0.000 1.118 147 T CB 0.066 68.939 68.868 0.007 0.000 0.909 147 T HN 0.594 nan 8.240 nan 0.000 0.501 148 R N 1.060 121.603 120.500 0.072 0.000 2.105 148 R HA -0.069 4.281 4.340 0.017 0.000 0.239 148 R C 0.106 176.419 176.300 0.022 0.000 1.135 148 R CA 1.165 57.294 56.100 0.049 0.000 0.967 148 R CB -0.314 30.019 30.300 0.055 0.000 0.861 148 R HN 0.384 nan 8.270 nan 0.000 0.442 149 H N -1.487 117.593 119.070 0.016 0.000 3.099 149 H HA 0.451 5.018 4.556 0.017 0.000 0.342 149 H C -0.803 174.519 175.328 -0.010 0.000 1.054 149 H CA -0.673 55.373 56.048 -0.004 0.000 1.328 149 H CB 1.522 31.273 29.762 -0.019 0.000 1.876 149 H HN 0.485 nan 8.280 nan 0.000 0.495 150 R N 1.618 122.111 120.500 -0.012 0.000 2.605 150 R HA 0.079 4.429 4.340 0.017 0.000 0.271 150 R C 0.619 176.903 176.300 -0.028 0.000 1.418 150 R CA 0.339 56.427 56.100 -0.021 0.000 1.102 150 R CB -1.453 28.838 30.300 -0.016 0.000 1.131 150 R HN 0.610 nan 8.270 nan 0.000 0.554 151 N N 1.047 119.723 118.700 -0.040 0.000 2.402 151 N HA 0.058 4.809 4.740 0.017 0.000 0.174 151 N C 1.615 177.098 175.510 -0.045 0.000 1.027 151 N CA 1.664 54.687 53.050 -0.044 0.000 0.891 151 N CB 0.499 38.953 38.487 -0.055 0.000 1.016 151 N HN 0.850 nan 8.380 nan 0.000 0.439 152 G N -0.463 108.296 108.800 -0.069 0.000 2.199 152 G HA2 -0.244 3.726 3.960 0.017 0.000 0.254 152 G HA3 -0.244 3.726 3.960 0.017 0.000 0.254 152 G C -0.141 174.702 174.900 -0.095 0.000 0.982 152 G CA 0.504 45.562 45.100 -0.070 0.000 0.632 152 G HN 0.227 nan 8.290 nan 0.000 0.529 153 V N 1.694 121.547 119.914 -0.102 0.000 2.546 153 V HA 0.541 4.671 4.120 0.017 0.000 0.284 153 V C 0.265 176.278 176.094 -0.135 0.000 1.050 153 V CA -0.580 61.691 62.300 -0.047 0.000 0.981 153 V CB 1.184 32.980 31.823 -0.045 0.000 0.990 153 V HN 0.377 nan 8.190 nan 0.000 0.474 154 H N 1.961 120.984 119.070 -0.078 0.000 2.541 154 H HA 0.635 5.201 4.556 0.017 0.000 0.316 154 H C 0.268 175.552 175.328 -0.073 0.000 1.043 154 H CA -0.048 55.947 56.048 -0.090 0.000 1.232 154 H CB 1.504 31.127 29.762 -0.232 0.000 1.406 154 H HN 0.710 nan 8.280 nan 0.000 0.469 155 T N 1.495 116.099 114.554 0.083 0.000 2.645 155 T HA 0.599 4.960 4.350 0.017 0.000 0.273 155 T C -0.229 174.512 174.700 0.068 0.000 0.960 155 T CA -0.431 61.700 62.100 0.051 0.000 1.051 155 T CB 0.560 69.438 68.868 0.017 0.000 1.366 155 T HN 0.370 nan 8.240 nan 0.000 0.536 156 V N 0.193 120.136 119.914 0.048 0.000 3.336 156 V HA 0.680 4.810 4.120 0.017 0.000 0.314 156 V C -0.161 175.969 176.094 0.059 0.000 1.088 156 V CA -0.943 61.378 62.300 0.034 0.000 1.033 156 V CB 0.243 32.073 31.823 0.011 0.000 1.181 156 V HN 0.754 nan 8.190 nan 0.000 0.449 157 L N 1.552 122.787 121.223 0.020 0.000 2.312 157 L HA 0.793 5.144 4.340 0.017 0.000 0.281 157 L C 0.165 177.041 176.870 0.009 0.000 1.070 157 L CA -0.189 54.656 54.840 0.009 0.000 0.805 157 L CB 1.173 43.216 42.059 -0.028 0.000 1.174 157 L HN 0.997 nan 8.230 nan 0.000 0.434 158 A N 2.048 124.876 122.820 0.013 0.000 2.486 158 A HA 0.940 5.270 4.320 0.017 0.000 0.300 158 A C -0.466 177.075 177.584 -0.072 0.000 1.048 158 A CA -0.234 51.781 52.037 -0.036 0.000 0.696 158 A CB 2.035 20.996 19.000 -0.064 0.000 1.278 158 A HN 0.783 nan 8.150 nan 0.000 0.405 159 G N -0.109 108.624 108.800 -0.111 0.000 2.673 159 G HA2 0.573 4.543 3.960 0.017 0.000 0.292 159 G HA3 0.573 4.543 3.960 0.017 0.000 0.292 159 G C -1.291 173.531 174.900 -0.130 0.000 1.450 159 G CA -0.666 44.347 45.100 -0.145 0.000 0.837 159 G HN 0.464 nan 8.290 nan 0.000 0.505 160 F N 0.570 120.554 119.950 0.057 0.000 2.529 160 F HA 0.326 4.864 4.527 0.019 0.000 0.365 160 F C 1.248 177.074 175.800 0.043 0.000 1.102 160 F CA -0.216 57.819 58.000 0.059 0.000 1.271 160 F CB 1.170 40.205 39.000 0.058 0.000 1.120 160 F HN 0.124 nan 8.300 nan 0.000 0.579 161 V N 3.886 123.952 119.914 0.253 0.000 2.655 161 V HA 0.021 4.151 4.120 0.017 0.000 0.300 161 V C 0.379 176.558 176.094 0.141 0.000 1.044 161 V CA -0.484 61.908 62.300 0.153 0.000 1.095 161 V CB 0.390 32.291 31.823 0.129 0.000 0.952 161 V HN 0.687 nan 8.190 nan 0.000 0.485 162 E N 2.428 122.684 120.200 0.094 0.000 2.280 162 E HA 0.390 4.750 4.350 0.017 0.000 0.261 162 E C -0.705 175.926 176.600 0.051 0.000 1.088 162 E CA -0.885 55.556 56.400 0.067 0.000 0.915 162 E CB 1.513 31.245 29.700 0.053 0.000 1.141 162 E HN 0.437 nan 8.360 nan 0.000 0.433 163 V N 1.465 121.401 119.914 0.038 0.000 2.599 163 V HA 0.115 4.246 4.120 0.017 0.000 0.300 163 V C 1.232 177.344 176.094 0.030 0.000 1.034 163 V CA 1.546 63.866 62.300 0.033 0.000 1.115 163 V CB 0.222 32.061 31.823 0.027 0.000 0.934 163 V HN 1.042 nan 8.190 nan 0.000 0.485 164 G N 3.513 112.330 108.800 0.029 0.000 2.160 164 G HA2 -0.215 3.755 3.960 0.017 0.000 0.251 164 G HA3 -0.215 3.755 3.960 0.017 0.000 0.251 164 G C -0.013 174.901 174.900 0.022 0.000 1.008 164 G CA 0.437 45.552 45.100 0.024 0.000 0.724 164 G HN 1.020 nan 8.290 nan 0.000 0.514 165 E N -0.382 119.834 120.200 0.027 0.000 2.312 165 E HA 0.721 5.081 4.350 0.017 0.000 0.267 165 E C 0.350 176.965 176.600 0.026 0.000 0.894 165 E CA -0.436 55.977 56.400 0.022 0.000 0.773 165 E CB 1.296 31.009 29.700 0.021 0.000 1.241 165 E HN 0.395 nan 8.360 nan 0.000 0.432 166 T N -0.453 114.111 114.554 0.018 0.000 2.754 166 T HA 0.203 4.564 4.350 0.017 0.000 0.286 166 T C 1.386 176.097 174.700 0.017 0.000 0.997 166 T CA -0.700 61.414 62.100 0.023 0.000 0.982 166 T CB 0.442 69.322 68.868 0.019 0.000 1.027 166 T HN 0.550 nan 8.240 nan 0.000 0.529 167 L N -0.025 121.223 121.223 0.040 0.000 2.093 167 L HA -0.044 4.306 4.340 0.017 0.000 0.208 167 L C 2.869 179.639 176.870 -0.166 0.000 1.085 167 L CA 1.351 56.200 54.840 0.014 0.000 0.755 167 L CB -0.704 41.490 42.059 0.225 0.000 0.904 167 L HN 0.676 nan 8.230 nan 0.000 0.435 168 E N 0.108 120.249 120.200 -0.099 0.000 2.072 168 E HA -0.212 4.149 4.350 0.017 0.000 0.191 168 E C 2.255 178.786 176.600 -0.115 0.000 0.985 168 E CA 1.027 57.345 56.400 -0.137 0.000 0.801 168 E CB -0.152 29.534 29.700 -0.023 0.000 0.750 168 E HN 0.436 nan 8.360 nan 0.000 0.452 169 Q N -0.019 119.744 119.800 -0.062 0.000 2.084 169 Q HA -0.111 4.239 4.340 0.017 0.000 0.202 169 Q C 2.243 178.212 176.000 -0.052 0.000 0.978 169 Q CA 1.366 57.143 55.803 -0.043 0.000 0.844 169 Q CB -0.244 28.484 28.738 -0.017 0.000 0.898 169 Q HN 0.314 nan 8.270 nan 0.000 0.426 170 A N 0.357 123.143 122.820 -0.056 0.000 1.883 170 A HA -0.186 4.144 4.320 0.017 0.000 0.217 170 A C 2.335 179.865 177.584 -0.091 0.000 1.186 170 A CA 1.650 53.657 52.037 -0.050 0.000 0.624 170 A CB -0.869 18.114 19.000 -0.028 0.000 0.822 170 A HN 0.228 nan 8.150 nan 0.000 0.444 171 V N -0.213 119.592 119.914 -0.181 0.000 2.295 171 V HA -0.261 3.869 4.120 0.017 0.000 0.246 171 V C 3.073 179.098 176.094 -0.114 0.000 1.049 171 V CA 2.068 64.243 62.300 -0.207 0.000 1.024 171 V CB -1.338 30.252 31.823 -0.389 0.000 0.648 171 V HN 0.637 nan 8.190 nan 0.000 0.447 172 A N 0.042 122.804 122.820 -0.096 0.000 1.902 172 A HA -0.263 4.067 4.320 0.017 0.000 0.217 172 A C 2.436 179.998 177.584 -0.036 0.000 1.181 172 A CA 2.178 54.182 52.037 -0.055 0.000 0.623 172 A CB -0.563 18.410 19.000 -0.045 0.000 0.818 172 A HN 0.514 nan 8.150 nan 0.000 0.443 173 R N -0.569 119.911 120.500 -0.034 0.000 2.062 173 R HA -0.157 4.193 4.340 0.017 0.000 0.229 173 R C 2.111 178.402 176.300 -0.015 0.000 1.128 173 R CA 1.782 57.871 56.100 -0.018 0.000 0.960 173 R CB -0.328 29.966 30.300 -0.009 0.000 0.855 173 R HN 0.433 nan 8.270 nan 0.000 0.432 174 E N 0.510 120.698 120.200 -0.021 0.000 2.070 174 E HA -0.103 4.257 4.350 0.017 0.000 0.197 174 E C 0.625 177.210 176.600 -0.024 0.000 1.004 174 E CA 1.156 57.544 56.400 -0.019 0.000 0.805 174 E CB -0.218 29.467 29.700 -0.026 0.000 0.744 174 E HN 0.143 nan 8.360 nan 0.000 0.451 178 E N 0.785 120.967 120.200 -0.030 0.000 2.112 178 E HA -0.039 4.321 4.350 0.017 0.000 0.190 178 E C 1.616 178.179 176.600 -0.061 0.000 0.979 178 E CA 1.648 58.017 56.400 -0.051 0.000 0.814 178 E CB 0.274 29.934 29.700 -0.067 0.000 0.762 178 E HN 0.180 nan 8.360 nan 0.000 0.460 179 S N -2.100 113.570 115.700 -0.050 0.000 2.687 179 S HA 0.292 4.772 4.470 0.017 0.000 0.247 179 S C 1.385 175.976 174.600 -0.016 0.000 1.050 179 S CA 0.270 58.436 58.200 -0.057 0.000 1.063 179 S CB 1.209 64.355 63.200 -0.091 0.000 1.039 179 S HN 0.286 nan 8.310 nan 0.000 0.580 180 G N 2.227 111.028 108.800 0.001 0.000 2.148 180 G HA2 -0.249 3.722 3.960 0.017 0.000 0.254 180 G HA3 -0.249 3.722 3.960 0.017 0.000 0.254 180 G C 0.016 174.948 174.900 0.052 0.000 0.981 180 G CA 0.484 45.597 45.100 0.022 0.000 0.670 180 G HN 1.264 nan 8.290 nan 0.000 0.528 181 I N -2.885 117.726 120.570 0.067 0.000 2.603 181 I HA 0.785 4.965 4.170 0.017 0.000 0.300 181 I C -0.148 175.992 176.117 0.038 0.000 1.017 181 I CA -1.505 59.858 61.300 0.107 0.000 1.098 181 I CB 1.593 39.760 38.000 0.278 0.000 1.279 181 I HN -0.211 nan 8.210 nan 0.000 0.437 182 K N 5.481 125.861 120.400 -0.034 0.000 2.201 182 K HA 0.500 4.830 4.320 0.017 0.000 0.278 182 K C -0.308 176.230 176.600 -0.102 0.000 1.027 182 K CA -0.530 55.715 56.287 -0.070 0.000 0.909 182 K CB 2.353 34.795 32.500 -0.097 0.000 1.062 182 K HN 0.675 nan 8.250 nan 0.000 0.465 183 V N -0.525 119.366 119.914 -0.039 0.000 3.096 183 V HA 0.696 4.826 4.120 0.017 0.000 0.319 183 V C -0.367 175.718 176.094 -0.015 0.000 1.103 183 V CA -0.909 61.389 62.300 -0.003 0.000 1.016 183 V CB 1.696 33.550 31.823 0.051 0.000 1.090 183 V HN 0.893 nan 8.190 nan 0.000 0.449 184 K N -0.251 120.156 120.400 0.013 0.000 2.522 184 K HA 0.528 4.859 4.320 0.017 0.000 0.275 184 K C -0.480 176.147 176.600 0.046 0.000 1.006 184 K CA -0.491 55.806 56.287 0.016 0.000 0.890 184 K CB 1.415 33.913 32.500 -0.003 0.000 1.475 184 K HN 0.796 nan 8.250 nan 0.000 0.441 185 N N 0.812 119.539 118.700 0.046 0.000 2.688 185 N HA -0.182 4.568 4.740 0.017 0.000 0.258 185 N C -0.908 174.658 175.510 0.094 0.000 1.016 185 N CA 0.127 53.215 53.050 0.063 0.000 0.747 185 N CB -1.155 37.366 38.487 0.056 0.000 0.895 185 N HN 0.401 nan 8.380 nan 0.000 0.543 186 L N 0.696 121.985 121.223 0.110 0.000 2.513 186 L HA 0.104 4.454 4.340 0.017 0.000 0.272 186 L C 0.949 177.963 176.870 0.239 0.000 1.187 186 L CA 0.739 55.689 54.840 0.184 0.000 0.895 186 L CB 0.308 42.467 42.059 0.167 0.000 1.147 186 L HN 0.241 nan 8.230 nan 0.000 0.483 187 R N 3.048 123.705 120.500 0.261 0.000 2.439 187 R HA 0.248 4.598 4.340 0.017 0.000 0.310 187 R C -0.958 175.402 176.300 0.100 0.000 0.955 187 R CA -0.851 55.355 56.100 0.177 0.000 0.853 187 R CB 1.808 32.163 30.300 0.092 0.000 1.171 187 R HN 0.360 nan 8.270 nan 0.000 0.449 188 Y N 3.299 123.478 120.300 -0.202 0.000 2.526 188 Y HA -0.011 4.550 4.550 0.017 0.000 0.330 188 Y C 0.499 176.199 175.900 -0.333 0.000 1.156 188 Y CA 0.358 58.068 58.100 -0.650 0.000 1.419 188 Y CB 0.723 38.853 38.460 -0.550 0.000 1.250 188 Y HN 0.369 nan 8.280 nan 0.000 0.540 189 V N 3.533 122.904 119.914 -0.905 0.000 2.721 189 V HA 0.170 4.301 4.120 0.017 0.000 0.236 189 V C 0.597 176.214 176.094 -0.795 0.000 1.116 189 V CA 1.132 63.075 62.300 -0.595 0.000 1.148 189 V CB 0.246 31.864 31.823 -0.342 0.000 0.886 189 V HN 0.831 nan 8.190 nan 0.000 0.490 190 T N -1.014 112.909 114.554 -1.052 0.000 2.661 190 T HA 0.548 4.908 4.350 0.017 0.000 0.305 190 T C -1.639 172.813 174.700 -0.414 0.000 1.441 190 T CA 0.273 62.013 62.100 -0.599 0.000 0.999 190 T CB 1.754 70.475 68.868 -0.246 0.000 1.650 190 T HN 0.556 nan 8.240 nan 0.000 0.489 191 S N 0.961 116.621 115.700 -0.067 0.000 2.627 191 S HA 0.865 5.345 4.470 0.017 0.000 0.283 191 S C -1.531 173.095 174.600 0.043 0.000 1.127 191 S CA -0.784 57.440 58.200 0.040 0.000 0.863 191 S CB 2.210 65.508 63.200 0.164 0.000 1.121 191 S HN 0.748 nan 8.310 nan 0.000 0.479 192 Q N 0.907 120.749 119.800 0.070 0.000 2.327 192 Q HA 0.529 4.879 4.340 0.017 0.000 0.265 192 Q C -3.081 173.018 176.000 0.164 0.000 0.993 192 Q CA -1.373 54.493 55.803 0.106 0.000 0.885 192 Q CB 2.229 31.022 28.738 0.092 0.000 1.379 192 Q HN 0.584 nan 8.270 nan 0.000 0.408 193 P HA 0.052 nan 4.420 nan 0.000 0.268 193 P C -0.956 176.537 177.300 0.322 0.000 1.205 193 P CA 0.016 63.212 63.100 0.161 0.000 0.771 193 P CB 0.485 32.211 31.700 0.045 0.000 0.858 194 W N 5.904 127.217 121.300 0.021 0.000 2.538 194 W HA 0.204 4.875 4.660 0.018 0.000 0.291 194 W C -2.527 173.968 176.519 -0.041 0.000 1.020 194 W CA -2.440 54.966 57.345 0.101 0.000 1.375 194 W CB 2.446 32.022 29.460 0.194 0.000 1.247 194 W HN 0.264 nan 8.180 nan 0.000 0.377 195 P HA 0.116 nan 4.420 nan 0.000 0.225 195 P C -0.668 175.916 177.300 -1.194 0.000 1.768 195 P CA 0.286 62.890 63.100 -0.825 0.000 0.943 195 P CB -0.766 30.411 31.700 -0.873 0.000 1.936 196 F N 1.749 121.518 119.950 -0.301 0.000 2.584 196 F HA 0.303 4.841 4.527 0.017 0.000 0.328 196 F C -0.990 174.794 175.800 -0.027 0.000 1.407 196 F CA -1.541 56.321 58.000 -0.229 0.000 1.145 196 F CB 0.893 39.651 39.000 -0.403 0.000 1.440 196 F HN 0.023 nan 8.300 nan 0.000 0.580 197 P HA -0.041 nan 4.420 nan 0.000 0.226 197 P C 0.093 177.329 177.300 -0.106 0.000 1.161 197 P CA 0.942 64.007 63.100 -0.057 0.000 0.804 197 P CB 0.584 32.276 31.700 -0.014 0.000 0.829 198 Q N -1.054 118.746 119.800 0.001 0.000 2.330 198 Q HA 0.270 4.620 4.340 0.017 0.000 0.290 198 Q C -0.977 175.089 176.000 0.109 0.000 0.805 198 Q CA -0.242 55.565 55.803 0.007 0.000 1.054 198 Q CB -0.141 28.600 28.738 0.005 0.000 1.367 198 Q HN -0.162 nan 8.270 nan 0.000 0.387 199 S N 1.094 116.907 115.700 0.189 0.000 2.610 199 S HA 0.619 5.099 4.470 0.017 0.000 0.273 199 S C -0.335 174.405 174.600 0.233 0.000 1.274 199 S CA -0.513 57.858 58.200 0.285 0.000 1.023 199 S CB 1.342 64.773 63.200 0.384 0.000 0.962 199 S HN 0.504 nan 8.310 nan 0.000 0.523 203 A N 3.335 126.080 122.820 -0.124 0.000 2.301 203 A HA 0.887 5.217 4.320 0.017 0.000 0.298 203 A C -0.767 176.639 177.584 -0.297 0.000 1.185 203 A CA -0.527 51.435 52.037 -0.124 0.000 0.830 203 A CB 0.201 19.077 19.000 -0.207 0.000 1.112 203 A HN 0.677 nan 8.150 nan 0.000 0.508 207 E N -0.303 119.971 120.200 0.124 0.000 2.207 207 E HA 0.504 4.865 4.350 0.017 0.000 0.270 207 E C -1.286 175.412 176.600 0.165 0.000 0.927 207 E CA -0.656 55.828 56.400 0.140 0.000 0.799 207 E CB 1.758 31.517 29.700 0.099 0.000 1.172 207 E HN 0.640 nan 8.360 nan 0.000 0.404 208 Y N 2.212 122.555 120.300 0.073 0.000 2.610 208 Y HA -0.052 4.508 4.550 0.017 0.000 0.332 208 Y C 0.453 176.367 175.900 0.024 0.000 1.201 208 Y CA 0.988 59.127 58.100 0.066 0.000 1.465 208 Y CB 0.650 39.071 38.460 -0.065 0.000 1.283 208 Y HN 0.631 nan 8.280 nan 0.000 0.563 209 D N 1.372 121.400 120.400 -0.620 0.000 2.929 209 D HA 0.110 4.760 4.640 0.017 0.000 0.291 209 D C -0.480 175.352 176.300 -0.780 0.000 1.086 209 D CA 1.201 54.905 54.000 -0.493 0.000 0.971 209 D CB 0.430 41.082 40.800 -0.247 0.000 1.275 209 D HN 0.546 nan 8.370 nan 0.000 0.469 210 S N -1.870 113.244 115.700 -0.977 0.000 2.661 210 S HA 0.658 5.139 4.470 0.017 0.000 0.268 210 S C 0.055 174.503 174.600 -0.253 0.000 1.162 210 S CA -0.231 57.634 58.200 -0.558 0.000 0.817 210 S CB 1.421 64.499 63.200 -0.203 0.000 1.141 210 S HN 0.702 nan 8.310 nan 0.000 0.477 211 G N 0.309 109.146 108.800 0.062 0.000 2.699 211 G HA2 0.223 4.193 3.960 0.017 0.000 0.686 211 G HA3 0.223 4.193 3.960 0.017 0.000 0.686 211 G C -1.733 173.354 174.900 0.311 0.000 1.301 211 G CA -0.320 44.875 45.100 0.158 0.000 0.816 211 G HN 0.951 nan 8.290 nan 0.000 0.595 212 D N -0.688 119.834 120.400 0.205 0.000 2.269 212 D HA 0.577 5.228 4.640 0.017 0.000 0.244 212 D C 0.729 177.119 176.300 0.150 0.000 0.992 212 D CA -0.531 53.584 54.000 0.191 0.000 0.894 212 D CB 1.463 42.331 40.800 0.114 0.000 1.248 212 D HN 0.555 nan 8.370 nan 0.000 0.468 213 I N 1.774 122.420 120.570 0.126 0.000 2.578 213 I HA 0.060 4.240 4.170 0.017 0.000 0.286 213 I C -0.579 175.540 176.117 0.003 0.000 1.126 213 I CA 0.154 61.467 61.300 0.022 0.000 1.380 213 I CB 0.040 37.981 38.000 -0.100 0.000 1.408 213 I HN -0.039 nan 8.210 nan 0.000 0.532 214 V N 8.076 127.990 119.914 -0.001 0.000 2.407 214 V HA 0.375 4.505 4.120 0.017 0.000 0.291 214 V C 0.187 176.264 176.094 -0.029 0.000 1.018 214 V CA -0.709 61.585 62.300 -0.010 0.000 0.842 214 V CB 1.470 33.295 31.823 0.004 0.000 0.996 214 V HN 0.531 nan 8.190 nan 0.000 0.426 215 I N 0.185 120.730 120.570 -0.042 0.000 2.532 215 I HA 0.554 4.735 4.170 0.017 0.000 0.292 215 I C -0.009 176.083 176.117 -0.041 0.000 1.014 215 I CA -0.235 61.032 61.300 -0.055 0.000 1.340 215 I CB 1.164 39.121 38.000 -0.071 0.000 1.422 215 I HN 0.478 nan 8.210 nan 0.000 0.528 216 D N 7.439 127.811 120.400 -0.046 0.000 2.344 216 D HA 0.203 4.853 4.640 0.017 0.000 0.253 216 D C -1.595 174.682 176.300 -0.038 0.000 1.255 216 D CA -2.406 51.573 54.000 -0.034 0.000 0.894 216 D CB 1.234 42.015 40.800 -0.031 0.000 1.067 216 D HN 0.402 nan 8.370 nan 0.000 0.492 217 P HA -0.049 nan 4.420 nan 0.000 0.237 217 P C 1.057 178.345 177.300 -0.021 0.000 1.178 217 P CA 0.449 63.533 63.100 -0.027 0.000 0.766 217 P CB 0.422 32.111 31.700 -0.019 0.000 0.876 218 K N 0.653 121.044 120.400 -0.015 0.000 2.116 218 K HA -0.085 4.246 4.320 0.017 0.000 0.203 218 K C 2.212 178.809 176.600 -0.005 0.000 1.052 218 K CA 1.611 57.895 56.287 -0.005 0.000 0.952 218 K CB 0.028 32.530 32.500 0.003 0.000 0.729 218 K HN 0.044 nan 8.250 nan 0.000 0.446 219 E N 0.652 120.840 120.200 -0.020 0.000 2.251 219 E HA 0.177 4.537 4.350 0.017 0.000 0.194 219 E C 0.647 177.198 176.600 -0.082 0.000 0.964 219 E CA 0.385 56.769 56.400 -0.027 0.000 0.868 219 E CB 0.050 29.730 29.700 -0.033 0.000 0.828 219 E HN 0.206 nan 8.360 nan 0.000 0.481 220 L N 0.035 121.195 121.223 -0.104 0.000 2.362 220 L HA 0.501 4.851 4.340 0.017 0.000 0.271 220 L C 1.091 177.907 176.870 -0.091 0.000 1.002 220 L CA -0.413 54.338 54.840 -0.149 0.000 0.818 220 L CB 2.217 44.167 42.059 -0.181 0.000 1.298 220 L HN 0.244 nan 8.230 nan 0.000 0.420 221 L N 1.496 122.667 121.223 -0.086 0.000 2.168 221 L HA 0.086 4.436 4.340 0.017 0.000 0.203 221 L C 0.127 176.966 176.870 -0.053 0.000 1.078 221 L CA 0.933 55.740 54.840 -0.056 0.000 0.780 221 L CB 0.475 42.503 42.059 -0.052 0.000 0.939 221 L HN 0.866 nan 8.230 nan 0.000 0.451 222 E N -1.097 119.064 120.200 -0.064 0.000 2.388 222 E HA 0.674 5.034 4.350 0.017 0.000 0.281 222 E C -1.297 175.271 176.600 -0.055 0.000 1.046 222 E CA -0.505 55.868 56.400 -0.046 0.000 0.825 222 E CB 1.292 30.987 29.700 -0.008 0.000 1.243 222 E HN 0.075 nan 8.360 nan 0.000 0.438 223 A N 1.876 124.655 122.820 -0.069 0.000 2.539 223 A HA 0.882 5.212 4.320 0.017 0.000 0.296 223 A C -1.264 176.220 177.584 -0.167 0.000 1.073 223 A CA -0.629 51.349 52.037 -0.099 0.000 0.700 223 A CB 1.754 20.651 19.000 -0.172 0.000 1.296 223 A HN 0.565 nan 8.150 nan 0.000 0.405 224 N N -0.690 117.870 118.700 -0.234 0.000 3.046 224 N HA 0.360 5.110 4.740 0.017 0.000 0.243 224 N C -1.907 173.232 175.510 -0.618 0.000 1.452 224 N CA -0.427 52.346 53.050 -0.461 0.000 0.882 224 N CB 0.937 39.142 38.487 -0.470 0.000 1.425 224 N HN 0.644 nan 8.380 nan 0.000 0.517 225 W N 0.768 121.853 121.300 -0.358 0.000 2.251 225 W HA 0.475 5.146 4.660 0.018 0.000 0.329 225 W C -0.390 175.835 176.519 -0.489 0.000 1.234 225 W CA -0.176 57.001 57.345 -0.280 0.000 1.228 225 W CB 0.510 29.837 29.460 -0.222 0.000 1.135 225 W HN 0.269 nan 8.180 nan 0.000 0.576 226 Y N 0.277 120.685 120.300 0.180 0.000 2.433 226 Y HA 0.515 5.075 4.550 0.017 0.000 0.337 226 Y C 0.695 176.608 175.900 0.022 0.000 1.026 226 Y CA -1.578 56.553 58.100 0.051 0.000 1.037 226 Y CB 0.732 39.186 38.460 -0.010 0.000 1.245 226 Y HN 0.439 nan 8.280 nan 0.000 0.443 227 R N 0.350 120.923 120.500 0.121 0.000 2.570 227 R HA 0.310 4.661 4.340 0.017 0.000 0.277 227 R C 0.844 177.162 176.300 0.031 0.000 1.039 227 R CA 0.628 56.741 56.100 0.022 0.000 1.065 227 R CB -1.407 28.882 30.300 -0.017 0.000 0.964 227 R HN 1.129 nan 8.270 nan 0.000 0.428 228 Y N 0.785 121.080 120.300 -0.009 0.000 2.384 228 Y HA -0.184 4.377 4.550 0.017 0.000 0.289 228 Y C 1.809 177.706 175.900 -0.004 0.000 1.152 228 Y CA 1.764 59.864 58.100 -0.000 0.000 1.258 228 Y CB -0.347 38.109 38.460 -0.006 0.000 0.979 228 Y HN 0.919 nan 8.280 nan 0.000 0.549 229 D N -0.543 119.851 120.400 -0.010 0.000 2.339 229 D HA 0.204 4.854 4.640 0.017 0.000 0.217 229 D C 0.205 176.501 176.300 -0.006 0.000 1.050 229 D CA 0.939 54.936 54.000 -0.006 0.000 0.856 229 D CB -0.412 40.384 40.800 -0.005 0.000 0.922 229 D HN 0.606 nan 8.370 nan 0.000 0.518 230 D N 1.121 121.522 120.400 0.002 0.000 2.772 230 D HA 0.423 5.073 4.640 0.017 0.000 0.326 230 D C 0.088 176.390 176.300 0.004 0.000 1.207 230 D CA -0.524 53.480 54.000 0.006 0.000 0.777 230 D CB -0.399 40.415 40.800 0.023 0.000 1.169 230 D HN 0.057 nan 8.370 nan 0.000 0.506 231 L N 0.623 121.815 121.223 -0.051 0.000 2.399 231 L HA 0.631 4.981 4.340 0.017 0.000 0.266 231 L C -1.227 175.501 176.870 -0.236 0.000 1.114 231 L CA -1.281 53.469 54.840 -0.148 0.000 0.804 231 L CB 1.410 43.393 42.059 -0.127 0.000 1.146 231 L HN 0.352 nan 8.230 nan 0.000 0.451 232 P HA 0.201 nan 4.420 nan 0.000 0.332 232 P C -0.949 176.164 177.300 -0.312 0.000 1.298 232 P CA -0.729 62.066 63.100 -0.508 0.000 0.755 232 P CB 0.649 31.633 31.700 -1.193 0.000 1.465 233 L N -0.139 120.986 121.223 -0.164 0.000 2.455 233 L HA 0.172 4.522 4.340 0.017 0.000 0.272 233 L C -0.360 176.531 176.870 0.034 0.000 1.174 233 L CA 0.419 55.259 54.840 0.000 0.000 0.869 233 L CB -1.191 40.918 42.059 0.082 0.000 1.130 233 L HN 0.158 nan 8.230 nan 0.000 0.474 234 L N 6.159 127.370 121.223 -0.020 0.000 2.286 234 L HA 0.657 5.008 4.340 0.017 0.000 0.265 234 L C -2.006 174.846 176.870 -0.031 0.000 1.012 234 L CA -2.128 52.694 54.840 -0.030 0.000 0.818 234 L CB 1.560 43.585 42.059 -0.056 0.000 1.337 234 L HN 0.528 nan 8.230 nan 0.000 0.438 235 P HA 0.181 nan 4.420 nan 0.000 0.271 235 P C -2.673 174.592 177.300 -0.058 0.000 1.233 235 P CA -1.197 61.866 63.100 -0.060 0.000 0.789 235 P CB -0.508 31.139 31.700 -0.088 0.000 0.951 236 P HA 0.172 nan 4.420 nan 0.000 0.272 236 P C -2.034 175.232 177.300 -0.058 0.000 1.230 236 P CA -1.416 61.653 63.100 -0.050 0.000 0.788 236 P CB -0.981 30.693 31.700 -0.044 0.000 0.949 237 P HA 0.062 nan 4.420 nan 0.000 0.258 237 P C 0.853 178.120 177.300 -0.056 0.000 1.319 237 P CA 0.871 63.940 63.100 -0.051 0.000 0.785 237 P CB -0.465 31.211 31.700 -0.040 0.000 1.252 238 G N -0.871 107.892 108.800 -0.063 0.000 3.393 238 G HA2 0.123 4.093 3.960 0.017 0.000 0.255 238 G HA3 0.123 4.093 3.960 0.017 0.000 0.255 238 G C 0.089 174.952 174.900 -0.061 0.000 1.097 238 G CA 0.011 45.070 45.100 -0.068 0.000 0.780 238 G HN 0.314 nan 8.290 nan 0.000 0.540 239 T N -2.990 111.501 114.554 -0.104 0.000 2.885 239 T HA 0.418 4.778 4.350 0.017 0.000 0.285 239 T C 1.093 175.673 174.700 -0.201 0.000 1.019 239 T CA -0.590 61.382 62.100 -0.214 0.000 1.010 239 T CB 2.185 70.898 68.868 -0.260 0.000 1.022 239 T HN -0.189 nan 8.240 nan 0.000 0.466 240 V N 1.754 121.507 119.914 -0.268 0.000 2.594 240 V HA -0.109 4.021 4.120 0.017 0.000 0.253 240 V C 2.909 178.898 176.094 -0.175 0.000 1.069 240 V CA 2.279 64.459 62.300 -0.200 0.000 1.082 240 V CB -1.389 30.304 31.823 -0.216 0.000 0.680 240 V HN 1.086 nan 8.190 nan 0.000 0.469 241 A N 0.409 123.104 122.820 -0.207 0.000 1.902 241 A HA -0.244 4.086 4.320 0.017 0.000 0.217 241 A C 2.311 179.833 177.584 -0.103 0.000 1.181 241 A CA 2.037 53.986 52.037 -0.147 0.000 0.623 241 A CB -0.484 18.419 19.000 -0.161 0.000 0.818 241 A HN 0.453 nan 8.150 nan 0.000 0.443 242 R N -0.074 120.361 120.500 -0.107 0.000 2.115 242 R HA -0.043 4.307 4.340 0.017 0.000 0.230 242 R C 2.240 178.501 176.300 -0.065 0.000 1.111 242 R CA 1.600 57.654 56.100 -0.077 0.000 0.976 242 R CB -0.577 29.678 30.300 -0.074 0.000 0.870 242 R HN 0.481 nan 8.270 nan 0.000 0.445 243 R N 0.403 120.857 120.500 -0.075 0.000 2.075 243 R HA -0.059 4.291 4.340 0.017 0.000 0.232 243 R C 2.022 178.288 176.300 -0.056 0.000 1.126 243 R CA 1.545 57.607 56.100 -0.064 0.000 0.963 243 R CB -0.477 29.779 30.300 -0.074 0.000 0.858 243 R HN 0.351 nan 8.270 nan 0.000 0.435 244 L N 0.398 121.584 121.223 -0.061 0.000 2.056 244 L HA -0.148 4.202 4.340 0.017 0.000 0.207 244 L C 2.540 179.400 176.870 -0.017 0.000 1.078 244 L CA 1.044 55.859 54.840 -0.041 0.000 0.749 244 L CB -0.314 41.723 42.059 -0.036 0.000 0.901 244 L HN 0.169 nan 8.230 nan 0.000 0.433 245 I N -0.524 120.033 120.570 -0.022 0.000 2.179 245 I HA -0.261 3.920 4.170 0.017 0.000 0.242 245 I C 2.576 178.687 176.117 -0.009 0.000 1.088 245 I CA 1.126 62.420 61.300 -0.010 0.000 1.357 245 I CB -0.313 37.672 38.000 -0.025 0.000 1.051 245 I HN 0.248 nan 8.210 nan 0.000 0.409 246 E N 0.720 120.908 120.200 -0.020 0.000 2.110 246 E HA -0.215 4.145 4.350 0.017 0.000 0.193 246 E C 1.744 178.340 176.600 -0.007 0.000 0.988 246 E CA 1.282 57.673 56.400 -0.015 0.000 0.804 246 E CB -0.364 29.322 29.700 -0.023 0.000 0.745 246 E HN 0.493 nan 8.360 nan 0.000 0.458 247 D N 0.082 120.475 120.400 -0.010 0.000 2.097 247 D HA -0.083 4.567 4.640 0.017 0.000 0.197 247 D C 1.907 178.214 176.300 0.013 0.000 0.984 247 D CA 1.419 55.416 54.000 -0.004 0.000 0.826 247 D CB -0.450 40.340 40.800 -0.017 0.000 0.973 247 D HN 0.109 nan 8.370 nan 0.000 0.460 248 T N 0.180 114.746 114.554 0.021 0.000 2.867 248 T HA -0.061 4.299 4.350 0.017 0.000 0.268 248 T C 2.146 176.872 174.700 0.043 0.000 1.057 248 T CA 0.521 62.646 62.100 0.042 0.000 1.136 248 T CB -0.151 68.751 68.868 0.057 0.000 0.874 248 T HN -0.029 nan 8.240 nan 0.000 0.466 249 V N 1.359 121.291 119.914 0.030 0.000 2.453 249 V HA 0.087 4.218 4.120 0.017 0.000 0.247 249 V C 1.829 177.940 176.094 0.029 0.000 1.048 249 V CA 0.704 63.019 62.300 0.026 0.000 1.049 249 V CB -1.038 30.791 31.823 0.011 0.000 0.672 249 V HN 0.544 nan 8.190 nan 0.000 0.457 253 R N 2.701 123.265 120.500 0.106 0.000 2.092 253 R HA 0.143 4.494 4.340 0.017 0.000 0.231 253 R C 2.050 178.402 176.300 0.085 0.000 1.119 253 R CA 2.041 58.193 56.100 0.086 0.000 0.970 253 R CB -0.330 29.999 30.300 0.048 0.000 0.864 253 R HN 0.552 nan 8.270 nan 0.000 0.440 254 A N 0.177 123.040 122.820 0.071 0.000 1.855 254 A HA -0.162 4.168 4.320 0.017 0.000 0.215 254 A C 2.074 179.667 177.584 0.015 0.000 1.191 254 A CA 1.618 53.678 52.037 0.037 0.000 0.613 254 A CB -0.605 18.411 19.000 0.026 0.000 0.829 254 A HN 0.494 nan 8.150 nan 0.000 0.442 255 E N -2.274 117.940 120.200 0.023 0.000 2.208 255 E HA -0.059 4.302 4.350 0.017 0.000 0.193 255 E C -0.268 176.133 176.600 -0.332 0.000 0.988 255 E CA 0.445 56.756 56.400 -0.148 0.000 0.828 255 E CB 0.016 29.617 29.700 -0.165 0.000 0.763 255 E HN 0.676 nan 8.360 nan 0.000 0.478 256 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 256 Y HA 0.000 4.560 4.550 0.017 0.000 0.201 256 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 256 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758