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 1ti2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 E N 2.084 122.255 120.200 -0.050 0.000 2.366 2 E HA 0.130 4.479 4.350 -0.000 0.000 0.266 2 E C -0.626 175.890 176.600 -0.141 0.000 1.015 2 E CA 0.563 56.922 56.400 -0.067 0.000 0.906 2 E CB 0.857 30.503 29.700 -0.090 0.000 0.979 2 E HN 0.579 nan 8.360 nan 0.000 0.443 3 Q N 2.236 121.983 119.800 -0.087 0.000 2.194 3 Q HA 0.317 4.657 4.340 -0.000 0.000 0.245 3 Q C -1.055 174.736 176.000 -0.350 0.000 0.993 3 Q CA -0.777 54.886 55.803 -0.233 0.000 0.930 3 Q CB 1.307 29.898 28.738 -0.245 0.000 1.238 3 Q HN 0.549 nan 8.270 nan 0.000 0.486 4 Y N 0.119 120.189 120.300 -0.383 0.000 2.323 4 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 4 Y C -0.847 174.662 175.900 -0.651 0.000 1.092 4 Y CA -0.383 57.476 58.100 -0.402 0.000 1.150 4 Y CB 0.938 39.265 38.460 -0.222 0.000 1.200 4 Y HN 0.465 nan 8.280 nan 0.000 0.472 5 Y N 1.982 122.228 120.300 -0.089 0.000 2.588 5 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 5 Y C -0.559 175.298 175.900 -0.071 0.000 1.065 5 Y CA -1.355 56.737 58.100 -0.013 0.000 1.038 5 Y CB 2.200 40.686 38.460 0.044 0.000 1.297 5 Y HN 0.435 nan 8.280 nan 0.000 0.467 6 M N 2.009 121.763 119.600 0.256 0.000 2.324 6 M HA 0.687 5.167 4.480 -0.000 0.000 0.288 6 M C -2.322 174.092 176.300 0.190 0.000 1.097 6 M CA -0.764 54.689 55.300 0.255 0.000 0.928 6 M CB 1.620 34.418 32.600 0.329 0.000 1.648 6 M HN 0.477 nan 8.290 nan 0.000 0.460 7 V N 6.086 126.094 119.914 0.157 0.000 2.384 7 V HA 0.509 4.629 4.120 -0.000 0.000 0.287 7 V C -0.378 175.712 176.094 -0.006 0.000 1.020 7 V CA -0.479 61.865 62.300 0.074 0.000 0.850 7 V CB 1.639 33.504 31.823 0.071 0.000 0.987 7 V HN 0.741 nan 8.190 nan 0.000 0.436 8 I N 3.930 124.415 120.570 -0.142 0.000 2.355 8 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 8 I C -0.311 175.776 176.117 -0.050 0.000 0.999 8 I CA -0.343 60.829 61.300 -0.213 0.000 1.163 8 I CB 1.581 39.397 38.000 -0.306 0.000 1.316 8 I HN 0.528 nan 8.210 nan 0.000 0.454 9 D N 6.267 126.631 120.400 -0.059 0.000 2.339 9 D HA 0.119 4.758 4.640 -0.000 0.000 0.241 9 D C 0.850 177.155 176.300 0.007 0.000 1.183 9 D CA -0.114 53.893 54.000 0.011 0.000 0.859 9 D CB 1.861 42.676 40.800 0.026 0.000 1.067 9 D HN 0.244 nan 8.370 nan 0.000 0.484 10 V N 4.164 124.097 119.914 0.031 0.000 2.626 10 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 10 V C 2.341 178.427 176.094 -0.015 0.000 1.067 10 V CA 1.823 64.121 62.300 -0.003 0.000 1.081 10 V CB -0.415 31.383 31.823 -0.041 0.000 0.686 10 V HN 0.693 nan 8.190 nan 0.000 0.468 11 A N -0.519 122.287 122.820 -0.023 0.000 2.172 11 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 11 A C 2.116 179.719 177.584 0.032 0.000 1.154 11 A CA 1.209 53.237 52.037 -0.015 0.000 0.701 11 A CB -0.221 18.776 19.000 -0.005 0.000 0.789 11 A HN 0.565 nan 8.150 nan 0.000 0.465 12 K N -1.783 118.645 120.400 0.046 0.000 2.355 12 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 12 K C -0.065 176.590 176.600 0.092 0.000 1.039 12 K CA -0.277 56.056 56.287 0.077 0.000 1.075 12 K CB 0.218 32.774 32.500 0.092 0.000 0.870 12 K HN 0.351 nan 8.250 nan 0.000 0.540 13 C N 2.910 122.268 119.300 0.096 0.000 2.632 13 C HA 0.043 4.503 4.460 -0.000 0.000 0.415 13 C C 1.420 176.565 174.990 0.258 0.000 1.332 13 C CA 0.056 59.158 59.018 0.140 0.000 1.874 13 C CB -0.117 27.723 27.740 0.166 0.000 2.596 13 C HN 0.566 nan 8.230 nan 0.000 0.590 14 Q N 1.711 121.603 119.800 0.154 0.000 2.159 14 Q HA 0.201 4.541 4.340 -0.000 0.000 0.217 14 Q C 0.192 176.117 176.000 -0.126 0.000 0.818 14 Q CA 0.053 55.950 55.803 0.157 0.000 1.008 14 Q CB 0.034 28.837 28.738 0.108 0.000 1.148 14 Q HN 0.741 nan 8.270 nan 0.000 0.491 15 D N 0.398 120.601 120.400 -0.329 0.000 2.751 15 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 15 D C 0.456 176.613 176.300 -0.240 0.000 1.149 15 D CA 1.063 54.752 54.000 -0.518 0.000 0.682 15 D CB -1.347 38.678 40.800 -1.291 0.000 1.068 15 D HN 0.700 nan 8.370 nan 0.000 0.429 16 C N -1.483 117.753 119.300 -0.106 0.000 2.562 16 C HA 0.244 4.704 4.460 -0.000 0.000 0.266 16 C C 1.222 176.199 174.990 -0.022 0.000 1.382 16 C CA 0.162 59.150 59.018 -0.050 0.000 1.742 16 C CB -1.370 26.358 27.740 -0.021 0.000 1.812 16 C HN 0.599 nan 8.230 nan 0.000 0.559 17 N N 1.360 120.053 118.700 -0.012 0.000 2.740 17 N HA -0.187 4.552 4.740 -0.000 0.000 0.248 17 N C -0.146 175.405 175.510 0.069 0.000 1.062 17 N CA 0.581 53.667 53.050 0.059 0.000 0.704 17 N CB -1.163 37.389 38.487 0.109 0.000 0.968 17 N HN 0.647 nan 8.380 nan 0.000 0.547 18 N N -0.080 118.643 118.700 0.038 0.000 2.457 18 N HA 0.044 4.784 4.740 -0.000 0.000 0.180 18 N C 1.621 177.143 175.510 0.021 0.000 1.050 18 N CA 0.865 53.920 53.050 0.009 0.000 0.906 18 N CB 0.053 38.528 38.487 -0.020 0.000 0.968 18 N HN 0.488 nan 8.380 nan 0.000 0.445 19 C N -0.333 119.010 119.300 0.073 0.000 2.541 19 C HA 0.037 4.496 4.460 -0.000 0.000 0.282 19 C C 2.303 177.374 174.990 0.136 0.000 1.263 19 C CA -0.286 58.777 59.018 0.075 0.000 1.709 19 C CB -1.494 26.332 27.740 0.144 0.000 2.097 19 C HN 0.314 nan 8.230 nan 0.000 0.480 20 F N 1.823 121.765 119.950 -0.013 0.000 2.063 20 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 20 F C 2.337 178.102 175.800 -0.058 0.000 1.105 20 F CA 1.972 59.955 58.000 -0.028 0.000 1.215 20 F CB -0.860 38.124 39.000 -0.026 0.000 0.972 20 F HN 0.074 nan 8.300 nan 0.000 0.483 21 M N 0.529 120.091 119.600 -0.063 0.000 2.267 21 M HA -0.042 4.437 4.480 -0.000 0.000 0.263 21 M C 2.398 178.616 176.300 -0.137 0.000 1.063 21 M CA 1.397 56.585 55.300 -0.188 0.000 1.090 21 M CB -1.726 30.807 32.600 -0.112 0.000 1.392 21 M HN 0.219 nan 8.290 nan 0.000 0.422 22 G N -1.339 107.421 108.800 -0.066 0.000 2.434 22 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 22 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 22 G C 1.666 176.506 174.900 -0.100 0.000 1.202 22 G CA 0.953 46.009 45.100 -0.073 0.000 0.788 22 G HN 0.504 nan 8.290 nan 0.000 0.539 23 C N 0.611 119.893 119.300 -0.030 0.000 2.429 23 C HA 0.034 4.494 4.460 -0.000 0.000 0.277 23 C C 3.060 177.983 174.990 -0.112 0.000 1.262 23 C CA 1.030 60.064 59.018 0.028 0.000 1.733 23 C CB -0.818 27.016 27.740 0.158 0.000 2.010 23 C HN 0.444 nan 8.230 nan 0.000 0.483 24 M N 0.412 119.889 119.600 -0.205 0.000 2.149 24 M HA -0.171 4.308 4.480 -0.000 0.000 0.261 24 M C 1.847 178.019 176.300 -0.214 0.000 1.064 24 M CA 1.957 57.090 55.300 -0.278 0.000 1.102 24 M CB -0.817 31.534 32.600 -0.414 0.000 1.369 24 M HN 0.397 nan 8.290 nan 0.000 0.408 25 D N 0.237 120.522 120.400 -0.191 0.000 2.178 25 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 25 D C 1.798 178.009 176.300 -0.148 0.000 0.974 25 D CA 1.265 55.176 54.000 -0.149 0.000 0.841 25 D CB 0.154 40.882 40.800 -0.120 0.000 0.953 25 D HN 0.281 nan 8.370 nan 0.000 0.478 26 E N -1.511 118.543 120.200 -0.244 0.000 2.276 26 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 26 E C 1.335 177.739 176.600 -0.325 0.000 0.983 26 E CA 0.910 57.103 56.400 -0.345 0.000 0.861 26 E CB 0.109 29.431 29.700 -0.629 0.000 0.817 26 E HN 0.398 nan 8.360 nan 0.000 0.485 27 H N -1.232 117.830 119.070 -0.013 0.000 2.927 27 H HA 0.166 4.722 4.556 -0.000 0.000 0.255 27 H C 1.454 176.702 175.328 -0.133 0.000 0.974 27 H CA 0.400 56.427 56.048 -0.034 0.000 1.199 27 H CB 0.253 29.848 29.762 -0.278 0.000 1.447 27 H HN 0.113 nan 8.280 nan 0.000 0.467 28 E N 1.661 121.801 120.200 -0.101 0.000 2.058 28 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 28 E C 1.490 178.023 176.600 -0.110 0.000 0.997 28 E CA 0.832 57.147 56.400 -0.142 0.000 0.801 28 E CB 0.071 29.661 29.700 -0.184 0.000 0.746 28 E HN 0.360 nan 8.360 nan 0.000 0.450 29 L N 0.828 121.990 121.223 -0.102 0.000 2.728 29 L HA 0.158 4.497 4.340 -0.000 0.000 0.238 29 L C -0.156 176.629 176.870 -0.142 0.000 1.143 29 L CA -0.166 54.608 54.840 -0.110 0.000 0.937 29 L CB 0.275 42.274 42.059 -0.100 0.000 1.225 29 L HN -0.109 nan 8.230 nan 0.000 0.507 30 N N 0.641 119.254 118.700 -0.146 0.000 2.269 30 N HA 0.308 5.048 4.740 -0.000 0.000 0.304 30 N C -0.928 174.310 175.510 -0.453 0.000 1.072 30 N CA -0.325 52.519 53.050 -0.344 0.000 0.802 30 N CB 2.106 40.429 38.487 -0.273 0.000 1.348 30 N HN -0.005 nan 8.380 nan 0.000 0.484 31 E N 0.904 120.705 120.200 -0.664 0.000 2.129 31 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 31 E C -1.028 175.150 176.600 -0.704 0.000 0.900 31 E CA -0.568 55.553 56.400 -0.464 0.000 0.755 31 E CB 1.123 30.665 29.700 -0.264 0.000 1.117 31 E HN 0.417 nan 8.360 nan 0.000 0.410 32 W N 5.765 127.047 121.300 -0.030 0.000 2.309 32 W HA 0.324 4.984 4.660 -0.000 0.000 0.332 32 W C -2.197 174.378 176.519 0.093 0.000 0.962 32 W CA -2.196 55.127 57.345 -0.037 0.000 1.497 32 W CB 0.721 30.013 29.460 -0.281 0.000 1.308 32 W HN 0.370 nan 8.180 nan 0.000 0.384 33 P HA 0.023 nan 4.420 nan 0.000 0.262 33 P C 1.055 178.480 177.300 0.208 0.000 1.182 33 P CA 1.824 65.017 63.100 0.156 0.000 0.761 33 P CB 0.758 32.515 31.700 0.094 0.000 0.795 34 G N 1.698 110.551 108.800 0.088 0.000 2.284 34 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.230 34 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.230 34 G C 0.601 175.395 174.900 -0.177 0.000 1.021 34 G CA 0.084 45.134 45.100 -0.083 0.000 0.619 34 G HN 0.500 nan 8.290 nan 0.000 0.510 35 Y N 0.076 120.464 120.300 0.146 0.000 2.576 35 Y HA 0.577 5.126 4.550 -0.000 0.000 0.282 35 Y C 1.496 177.464 175.900 0.113 0.000 1.139 35 Y CA 1.102 59.289 58.100 0.145 0.000 1.265 35 Y CB 0.643 39.193 38.460 0.149 0.000 1.376 35 Y HN 0.497 nan 8.280 nan 0.000 0.511 36 T N -0.846 113.903 114.554 0.325 0.000 2.775 36 T HA 0.713 5.063 4.350 -0.000 0.000 0.320 36 T C -1.534 173.301 174.700 0.226 0.000 1.597 36 T CA -0.266 61.974 62.100 0.233 0.000 1.022 36 T CB 0.730 69.744 68.868 0.243 0.000 1.485 36 T HN 0.259 nan 8.240 nan 0.000 0.494 37 A N 1.452 124.376 122.820 0.173 0.000 2.326 37 A HA 0.841 5.161 4.320 -0.000 0.000 0.303 37 A C 0.596 178.265 177.584 0.141 0.000 1.164 37 A CA -0.001 52.097 52.037 0.103 0.000 0.929 37 A CB 0.309 19.335 19.000 0.043 0.000 1.363 37 A HN 1.757 nan 8.150 nan 0.000 0.498 38 S N 0.357 116.082 115.700 0.043 0.000 2.546 38 S HA 0.236 4.706 4.470 -0.000 0.000 0.290 38 S C 0.362 174.995 174.600 0.054 0.000 1.290 38 S CA -0.105 58.108 58.200 0.021 0.000 1.069 38 S CB -0.275 62.894 63.200 -0.052 0.000 0.846 38 S HN 0.844 nan 8.310 nan 0.000 0.495 39 M N 2.608 122.210 119.600 0.003 0.000 2.245 39 M HA 0.118 4.597 4.480 -0.000 0.000 0.330 39 M C 0.110 176.330 176.300 -0.133 0.000 1.098 39 M CA -0.044 55.209 55.300 -0.078 0.000 1.172 39 M CB 0.588 32.857 32.600 -0.550 0.000 1.467 39 M HN 0.930 nan 8.290 nan 0.000 0.454 40 Q N 3.707 123.397 119.800 -0.183 0.000 2.257 40 Q HA 0.311 4.651 4.340 -0.000 0.000 0.255 40 Q C -0.986 174.756 176.000 -0.430 0.000 0.920 40 Q CA -0.620 54.955 55.803 -0.380 0.000 0.927 40 Q CB 1.053 29.418 28.738 -0.622 0.000 1.229 40 Q HN 0.749 nan 8.270 nan 0.000 0.433 41 R N 1.725 122.058 120.500 -0.279 0.000 2.585 41 R HA 0.117 4.457 4.340 -0.000 0.000 0.275 41 R C 0.897 177.092 176.300 -0.175 0.000 1.018 41 R CA 1.459 57.438 56.100 -0.202 0.000 1.072 41 R CB 0.208 30.421 30.300 -0.145 0.000 0.953 41 R HN 1.064 nan 8.270 nan 0.000 0.419 42 G N 0.882 109.642 108.800 -0.067 0.000 2.254 42 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.225 42 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.225 42 G C 0.052 174.994 174.900 0.071 0.000 1.003 42 G CA -0.294 44.820 45.100 0.025 0.000 0.622 42 G HN 0.734 nan 8.290 nan 0.000 0.507 43 H N 0.196 119.179 119.070 -0.144 0.000 2.544 43 H HA 0.647 5.203 4.556 -0.000 0.000 0.365 43 H C 0.521 175.652 175.328 -0.329 0.000 1.268 43 H CA -0.344 55.424 56.048 -0.468 0.000 1.400 43 H CB 0.574 30.160 29.762 -0.292 0.000 1.538 43 H HN 0.164 nan 8.280 nan 0.000 0.597 44 R N 1.720 121.937 120.500 -0.473 0.000 2.718 44 R HA 0.003 4.343 4.340 -0.000 0.000 0.266 44 R C -0.253 176.195 176.300 0.246 0.000 1.776 44 R CA -0.358 55.668 56.100 -0.123 0.000 1.567 44 R CB 0.334 30.485 30.300 -0.248 0.000 1.336 44 R HN 0.655 nan 8.270 nan 0.000 0.619 45 W N 0.827 122.185 121.300 0.096 0.000 2.350 45 W HA -0.101 4.559 4.660 -0.000 0.000 0.289 45 W C 0.957 177.554 176.519 0.130 0.000 1.215 45 W CA 0.511 57.955 57.345 0.165 0.000 1.236 45 W CB -0.061 29.471 29.460 0.120 0.000 1.130 45 W HN 0.259 nan 8.180 nan 0.000 0.541 46 M N 1.791 121.577 119.600 0.310 0.000 2.208 46 M HA 0.235 4.715 4.480 -0.000 0.000 0.352 46 M C -0.750 175.533 176.300 -0.028 0.000 1.137 46 M CA -0.213 55.188 55.300 0.168 0.000 1.091 46 M CB -0.120 32.597 32.600 0.194 0.000 1.309 46 M HN -0.241 nan 8.290 nan 0.000 0.408 47 N N 5.038 123.748 118.700 0.017 0.000 2.426 47 N HA 0.382 5.122 4.740 -0.000 0.000 0.275 47 N C -1.492 173.987 175.510 -0.051 0.000 1.019 47 N CA -0.173 52.840 53.050 -0.063 0.000 0.941 47 N CB 0.897 39.419 38.487 0.057 0.000 1.123 47 N HN 0.774 nan 8.380 nan 0.000 0.486 48 I N 2.774 123.283 120.570 -0.103 0.000 2.328 48 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 48 I C 0.295 176.400 176.117 -0.019 0.000 1.012 48 I CA -0.755 60.510 61.300 -0.059 0.000 1.195 48 I CB 1.099 39.055 38.000 -0.074 0.000 1.350 48 I HN 0.199 nan 8.210 nan 0.000 0.464 49 E N 6.683 126.868 120.200 -0.024 0.000 2.331 49 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 49 E C -0.413 176.345 176.600 0.264 0.000 1.036 49 E CA -0.367 56.086 56.400 0.089 0.000 0.864 49 E CB 1.287 31.032 29.700 0.074 0.000 1.035 49 E HN 0.445 nan 8.360 nan 0.000 0.408 50 R N 2.158 122.873 120.500 0.357 0.000 2.480 50 R HA 0.489 4.829 4.340 -0.000 0.000 0.306 50 R C 0.117 176.600 176.300 0.304 0.000 0.958 50 R CA -0.649 55.715 56.100 0.441 0.000 0.861 50 R CB 2.285 32.819 30.300 0.389 0.000 1.171 50 R HN 0.209 nan 8.270 nan 0.000 0.445 51 R N 2.582 123.202 120.500 0.200 0.000 2.502 51 R HA 0.186 4.525 4.340 -0.000 0.000 0.298 51 R C -0.970 175.271 176.300 -0.098 0.000 1.018 51 R CA -0.389 55.681 56.100 -0.050 0.000 0.899 51 R CB 1.619 31.657 30.300 -0.436 0.000 1.181 51 R HN 0.684 nan 8.270 nan 0.000 0.444 52 E N 3.257 123.417 120.200 -0.066 0.000 2.313 52 E HA 0.312 4.661 4.350 -0.000 0.000 0.272 52 E C -0.472 176.084 176.600 -0.073 0.000 1.038 52 E CA -0.420 55.947 56.400 -0.055 0.000 0.863 52 E CB 1.453 31.143 29.700 -0.018 0.000 1.060 52 E HN 0.365 nan 8.360 nan 0.000 0.402 53 R N 0.667 121.144 120.500 -0.039 0.000 2.744 53 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 53 R C 0.026 176.299 176.300 -0.045 0.000 0.977 53 R CA -0.345 55.711 56.100 -0.074 0.000 0.906 53 R CB 2.012 32.287 30.300 -0.043 0.000 1.197 53 R HN 0.800 nan 8.270 nan 0.000 0.463 54 G N 0.846 109.548 108.800 -0.165 0.000 2.645 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.239 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.239 54 G C -0.603 174.274 174.900 -0.039 0.000 1.331 54 G CA -0.146 44.886 45.100 -0.112 0.000 0.890 54 G HN 0.850 nan 8.290 nan 0.000 0.572 55 T N -3.356 111.187 114.554 -0.017 0.000 2.900 55 T HA 0.565 4.914 4.350 -0.000 0.000 0.303 55 T C -0.368 174.339 174.700 0.013 0.000 1.142 55 T CA 0.011 62.116 62.100 0.008 0.000 1.007 55 T CB 2.035 70.900 68.868 -0.004 0.000 1.156 55 T HN 1.769 nan 8.240 nan 0.000 0.490 56 Y N 3.987 124.256 120.300 -0.053 0.000 2.805 56 Y HA 0.293 4.843 4.550 -0.000 0.000 0.337 56 Y C -1.364 174.479 175.900 -0.095 0.000 1.252 56 Y CA -0.870 57.190 58.100 -0.066 0.000 1.515 56 Y CB 0.771 39.198 38.460 -0.054 0.000 1.305 56 Y HN 0.518 nan 8.280 nan 0.000 0.600 57 P HA 0.182 nan 4.420 nan 0.000 0.263 57 P C -0.553 176.443 177.300 -0.506 0.000 1.448 57 P CA 0.344 62.742 63.100 -1.171 0.000 0.983 57 P CB 0.365 31.157 31.700 -1.513 0.000 1.481 58 R N 1.186 121.493 120.500 -0.322 0.000 2.997 58 R HA 0.204 4.544 4.340 -0.000 0.000 0.358 58 R C 0.005 176.271 176.300 -0.056 0.000 1.191 58 R CA -0.306 55.666 56.100 -0.212 0.000 1.113 58 R CB 0.015 30.180 30.300 -0.225 0.000 1.433 58 R HN 0.338 nan 8.270 nan 0.000 0.584 59 N N 0.016 118.695 118.700 -0.035 0.000 2.485 59 N HA 0.298 5.038 4.740 -0.000 0.000 0.280 59 N C -0.740 174.795 175.510 0.042 0.000 1.205 59 N CA -0.666 52.420 53.050 0.059 0.000 0.959 59 N CB 1.017 39.532 38.487 0.046 0.000 1.206 59 N HN -0.025 nan 8.380 nan 0.000 0.545 60 D N -1.129 119.319 120.400 0.080 0.000 2.677 60 D HA 0.485 5.125 4.640 -0.000 0.000 0.298 60 D C -1.210 175.087 176.300 -0.005 0.000 1.250 60 D CA -0.585 53.426 54.000 0.019 0.000 0.888 60 D CB 1.135 41.930 40.800 -0.008 0.000 1.397 60 D HN 0.632 nan 8.370 nan 0.000 0.461 61 I N -0.264 120.260 120.570 -0.077 0.000 2.775 61 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 61 I C -1.846 174.069 176.117 -0.337 0.000 1.287 61 I CA -0.574 60.619 61.300 -0.177 0.000 1.029 61 I CB 1.836 39.730 38.000 -0.177 0.000 1.282 61 I HN 0.354 nan 8.210 nan 0.000 0.426 62 N N 5.115 123.592 118.700 -0.372 0.000 2.321 62 N HA 0.531 5.271 4.740 -0.000 0.000 0.290 62 N C -1.966 173.328 175.510 -0.361 0.000 1.212 62 N CA -0.412 52.420 53.050 -0.364 0.000 0.767 62 N CB 2.225 40.675 38.487 -0.061 0.000 1.494 62 N HN 0.404 nan 8.380 nan 0.000 0.479 63 Y N -0.383 119.991 120.300 0.123 0.000 2.536 63 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 63 Y C 0.260 176.054 175.900 -0.177 0.000 1.000 63 Y CA -1.010 57.114 58.100 0.041 0.000 1.051 63 Y CB 2.302 40.772 38.460 0.017 0.000 1.259 63 Y HN 0.173 nan 8.280 nan 0.000 0.468 64 R N 2.731 123.070 120.500 -0.268 0.000 2.422 64 R HA 0.441 4.781 4.340 -0.000 0.000 0.307 64 R C -3.229 172.937 176.300 -0.224 0.000 1.004 64 R CA -1.988 53.813 56.100 -0.498 0.000 0.882 64 R CB 1.332 30.848 30.300 -1.306 0.000 1.164 64 R HN 0.321 nan 8.270 nan 0.000 0.489 65 P HA 0.068 nan 4.420 nan 0.000 0.265 65 P C -1.143 176.233 177.300 0.127 0.000 1.222 65 P CA 0.290 63.421 63.100 0.052 0.000 0.767 65 P CB 1.037 32.764 31.700 0.044 0.000 0.801 66 T N 6.381 120.985 114.554 0.083 0.000 3.060 66 T HA 0.331 4.681 4.350 -0.000 0.000 0.367 66 T C -2.186 172.584 174.700 0.116 0.000 1.229 66 T CA -1.457 60.709 62.100 0.111 0.000 1.104 66 T CB 0.998 69.885 68.868 0.031 0.000 1.083 66 T HN 0.274 nan 8.240 nan 0.000 0.524 67 P HA 0.348 nan 4.420 nan 0.000 0.345 67 P C -0.229 177.138 177.300 0.111 0.000 1.344 67 P CA -0.567 62.619 63.100 0.145 0.000 0.803 67 P CB 0.796 32.581 31.700 0.141 0.000 1.876 68 C N 0.991 120.378 119.300 0.145 0.000 2.330 68 C HA 0.312 4.772 4.460 -0.000 0.000 0.344 68 C C 2.142 177.237 174.990 0.175 0.000 1.273 68 C CA -0.598 58.488 59.018 0.113 0.000 1.879 68 C CB -1.135 26.644 27.740 0.065 0.000 2.376 68 C HN 0.326 nan 8.230 nan 0.000 0.534 69 M N 2.891 122.471 119.600 -0.034 0.000 2.446 69 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 69 M C 1.107 177.449 176.300 0.069 0.000 1.066 69 M CA 1.153 56.392 55.300 -0.102 0.000 1.087 69 M CB -1.724 30.635 32.600 -0.401 0.000 1.406 69 M HN 0.942 nan 8.290 nan 0.000 0.459 70 H N -0.942 118.081 119.070 -0.079 0.000 2.580 70 H HA -0.149 4.407 4.556 -0.000 0.000 0.316 70 H C 0.602 175.900 175.328 -0.050 0.000 1.073 70 H CA 0.460 56.472 56.048 -0.060 0.000 1.135 70 H CB -2.386 27.341 29.762 -0.058 0.000 1.437 70 H HN 0.635 nan 8.280 nan 0.000 0.404 71 C N -1.554 117.774 119.300 0.047 0.000 2.702 71 C HA 0.022 4.482 4.460 -0.000 0.000 0.411 71 C C 2.169 177.184 174.990 0.042 0.000 1.286 71 C CA -0.305 58.740 59.018 0.045 0.000 1.979 71 C CB 0.653 28.448 27.740 0.091 0.000 2.728 71 C HN 0.662 nan 8.230 nan 0.000 0.652 72 E N 0.738 120.968 120.200 0.050 0.000 2.077 72 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 72 E C 0.894 177.518 176.600 0.040 0.000 0.989 72 E CA 1.136 57.565 56.400 0.048 0.000 0.800 72 E CB -0.131 29.611 29.700 0.070 0.000 0.746 72 E HN 0.759 nan 8.360 nan 0.000 0.452 73 N N 0.576 119.303 118.700 0.046 0.000 3.271 73 N HA 0.249 4.989 4.740 -0.000 0.000 0.303 73 N C -1.254 174.275 175.510 0.031 0.000 1.415 73 N CA -0.542 52.530 53.050 0.037 0.000 1.159 73 N CB 0.484 38.995 38.487 0.040 0.000 1.432 73 N HN 0.024 nan 8.380 nan 0.000 0.521 74 A N 1.783 124.615 122.820 0.020 0.000 2.505 74 A HA 0.156 4.475 4.320 -0.000 0.000 0.271 74 A C -1.442 176.142 177.584 0.001 0.000 1.112 74 A CA -0.918 51.124 52.037 0.009 0.000 0.781 74 A CB 0.282 19.270 19.000 -0.020 0.000 1.059 74 A HN 0.414 nan 8.150 nan 0.000 0.508 75 P HA -0.125 nan 4.420 nan 0.000 0.217 75 P C 1.316 178.605 177.300 -0.017 0.000 1.150 75 P CA 1.616 64.707 63.100 -0.014 0.000 0.832 75 P CB -0.089 31.593 31.700 -0.029 0.000 0.787 76 C N -3.442 115.845 119.300 -0.022 0.000 2.576 76 C HA 0.215 4.675 4.460 -0.000 0.000 0.267 76 C C 2.173 177.152 174.990 -0.017 0.000 1.364 76 C CA -0.336 58.668 59.018 -0.024 0.000 1.723 76 C CB -1.720 25.999 27.740 -0.035 0.000 1.778 76 C HN 0.035 nan 8.230 nan 0.000 0.572 77 V N 0.800 120.705 119.914 -0.014 0.000 3.431 77 V HA 0.213 4.333 4.120 -0.000 0.000 0.253 77 V C 2.629 178.729 176.094 0.010 0.000 1.184 77 V CA 1.581 63.880 62.300 -0.001 0.000 1.104 77 V CB -0.152 31.666 31.823 -0.008 0.000 0.799 77 V HN 0.580 nan 8.190 nan 0.000 0.462 78 A N -0.720 122.102 122.820 0.003 0.000 2.147 78 A HA 0.119 4.439 4.320 -0.000 0.000 0.211 78 A C 1.760 179.345 177.584 0.001 0.000 1.160 78 A CA 0.554 52.594 52.037 0.005 0.000 0.781 78 A CB 0.047 19.049 19.000 0.003 0.000 0.842 78 A HN 0.427 nan 8.150 nan 0.000 0.475 79 K N -0.794 119.604 120.400 -0.003 0.000 2.506 79 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 79 K C 1.146 177.744 176.600 -0.003 0.000 1.045 79 K CA 0.437 56.720 56.287 -0.006 0.000 1.074 79 K CB 0.789 33.280 32.500 -0.014 0.000 0.842 79 K HN 0.312 nan 8.250 nan 0.000 0.514 80 G N 1.107 109.910 108.800 0.005 0.000 2.939 80 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.210 80 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.210 80 G C 0.690 175.600 174.900 0.018 0.000 1.160 80 G CA -0.112 44.995 45.100 0.013 0.000 0.770 80 G HN 0.376 nan 8.290 nan 0.000 0.543 81 N N -0.517 118.192 118.700 0.014 0.000 2.732 81 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 81 N C 1.353 176.873 175.510 0.016 0.000 1.097 81 N CA 1.777 54.835 53.050 0.013 0.000 0.812 81 N CB -1.238 37.254 38.487 0.009 0.000 1.148 81 N HN 1.113 nan 8.380 nan 0.000 0.572 82 G N -2.411 106.405 108.800 0.027 0.000 2.229 82 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.189 82 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.189 82 G C 0.898 175.822 174.900 0.040 0.000 1.000 82 G CA 0.990 46.108 45.100 0.029 0.000 0.663 82 G HN 0.975 nan 8.290 nan 0.000 0.493 83 A N -0.492 122.356 122.820 0.046 0.000 2.014 83 A HA 0.595 4.915 4.320 -0.000 0.000 0.218 83 A C 1.088 178.732 177.584 0.099 0.000 1.163 83 A CA 1.789 53.860 52.037 0.058 0.000 0.652 83 A CB 0.175 19.205 19.000 0.050 0.000 0.808 83 A HN 1.061 nan 8.150 nan 0.000 0.449 84 V N 0.641 120.615 119.914 0.100 0.000 2.540 84 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 84 V C -0.764 175.432 176.094 0.170 0.000 1.035 84 V CA -0.801 61.565 62.300 0.110 0.000 0.873 84 V CB 1.070 32.898 31.823 0.009 0.000 0.992 84 V HN 0.466 nan 8.190 nan 0.000 0.428 85 Y N 1.634 121.918 120.300 -0.026 0.000 2.570 85 Y HA 0.788 5.338 4.550 -0.000 0.000 0.345 85 Y C -0.492 175.402 175.900 -0.009 0.000 1.014 85 Y CA -1.731 56.360 58.100 -0.016 0.000 1.063 85 Y CB 1.628 40.080 38.460 -0.014 0.000 1.272 85 Y HN 0.608 nan 8.280 nan 0.000 0.477 86 Q N 3.300 123.090 119.800 -0.016 0.000 2.331 86 Q HA 0.497 4.837 4.340 -0.000 0.000 0.267 86 Q C -1.027 174.979 176.000 0.010 0.000 1.006 86 Q CA -0.849 54.907 55.803 -0.078 0.000 0.818 86 Q CB 1.283 30.009 28.738 -0.020 0.000 1.276 86 Q HN 0.928 nan 8.270 nan 0.000 0.450 87 R N 2.382 122.867 120.500 -0.024 0.000 2.546 87 R HA 0.171 4.511 4.340 -0.000 0.000 0.266 87 R C 0.568 176.899 176.300 0.052 0.000 1.086 87 R CA -0.519 55.620 56.100 0.065 0.000 1.160 87 R CB 0.586 30.935 30.300 0.081 0.000 1.138 87 R HN 0.721 nan 8.270 nan 0.000 0.567 88 E N 1.024 121.259 120.200 0.060 0.000 2.209 88 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 88 E C 0.734 177.342 176.600 0.013 0.000 0.993 88 E CA 1.656 58.077 56.400 0.035 0.000 0.819 88 E CB -0.029 29.691 29.700 0.033 0.000 0.745 88 E HN 0.590 nan 8.360 nan 0.000 0.477 89 D N -1.247 119.168 120.400 0.025 0.000 2.340 89 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 89 D C 1.314 177.607 176.300 -0.012 0.000 1.039 89 D CA 0.779 54.773 54.000 -0.011 0.000 0.866 89 D CB 0.380 41.208 40.800 0.046 0.000 0.913 89 D HN 0.205 nan 8.370 nan 0.000 0.523 90 G N 0.267 109.072 108.800 0.007 0.000 2.232 90 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 90 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 90 G C 0.222 175.154 174.900 0.054 0.000 0.996 90 G CA -0.060 45.036 45.100 -0.007 0.000 0.626 90 G HN 0.398 nan 8.290 nan 0.000 0.509 91 I N 2.348 122.981 120.570 0.106 0.000 2.578 91 I HA 0.201 4.370 4.170 -0.000 0.000 0.286 91 I C 0.710 176.852 176.117 0.043 0.000 1.126 91 I CA -0.048 61.376 61.300 0.206 0.000 1.380 91 I CB 0.959 39.059 38.000 0.166 0.000 1.408 91 I HN -0.081 nan 8.210 nan 0.000 0.532 92 V N 8.639 128.542 119.914 -0.017 0.000 2.389 92 V HA 0.251 4.370 4.120 -0.000 0.000 0.264 92 V C 0.322 176.186 176.094 -0.384 0.000 1.049 92 V CA -0.139 61.990 62.300 -0.285 0.000 0.932 92 V CB 0.527 32.163 31.823 -0.311 0.000 1.011 92 V HN 0.475 nan 8.190 nan 0.000 0.475 93 L N 5.667 126.586 121.223 -0.507 0.000 2.342 93 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 93 L C -0.211 176.517 176.870 -0.237 0.000 1.008 93 L CA -0.679 53.928 54.840 -0.389 0.000 0.818 93 L CB 2.332 44.170 42.059 -0.368 0.000 1.296 93 L HN 0.419 nan 8.230 nan 0.000 0.427 94 I N 1.240 121.773 120.570 -0.063 0.000 2.472 94 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 94 I C 0.053 176.272 176.117 0.170 0.000 1.016 94 I CA -0.208 61.116 61.300 0.040 0.000 1.348 94 I CB 1.219 39.201 38.000 -0.030 0.000 1.417 94 I HN 0.550 nan 8.210 nan 0.000 0.521 95 D N 7.836 128.344 120.400 0.179 0.000 2.365 95 D HA 0.169 4.809 4.640 -0.000 0.000 0.237 95 D C -1.771 174.561 176.300 0.054 0.000 1.190 95 D CA -1.828 52.238 54.000 0.110 0.000 0.867 95 D CB 1.713 42.523 40.800 0.018 0.000 1.050 95 D HN 0.185 nan 8.370 nan 0.000 0.491 96 P HA -0.185 nan 4.420 nan 0.000 0.218 96 P C 0.909 178.220 177.300 0.018 0.000 1.152 96 P CA 1.211 64.331 63.100 0.033 0.000 0.857 96 P CB 0.491 32.218 31.700 0.045 0.000 0.787 97 E N -0.588 119.617 120.200 0.007 0.000 2.075 97 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 97 E C 1.830 178.436 176.600 0.011 0.000 0.969 97 E CA 0.986 57.388 56.400 0.003 0.000 0.815 97 E CB -0.575 29.119 29.700 -0.011 0.000 0.776 97 E HN 0.331 nan 8.360 nan 0.000 0.457 98 K N 0.944 121.347 120.400 0.005 0.000 2.211 98 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 98 K C 1.947 178.569 176.600 0.038 0.000 1.050 98 K CA 1.029 57.323 56.287 0.012 0.000 0.945 98 K CB 0.007 32.505 32.500 -0.003 0.000 0.732 98 K HN 0.015 nan 8.250 nan 0.000 0.451 99 A N 1.561 124.411 122.820 0.051 0.000 2.123 99 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 99 A C 0.336 177.993 177.584 0.121 0.000 1.152 99 A CA 0.210 52.296 52.037 0.082 0.000 0.728 99 A CB -0.063 18.985 19.000 0.080 0.000 0.814 99 A HN 0.111 nan 8.150 nan 0.000 0.464 100 K N -0.174 120.280 120.400 0.089 0.000 2.530 100 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 100 K C 1.036 177.744 176.600 0.181 0.000 1.004 100 K CA 0.800 57.151 56.287 0.107 0.000 1.071 100 K CB -0.093 32.439 32.500 0.054 0.000 0.876 100 K HN 0.668 nan 8.250 nan 0.000 0.487 101 G N 2.839 111.840 108.800 0.336 0.000 2.147 101 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 101 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 101 G C -0.348 174.694 174.900 0.236 0.000 1.005 101 G CA 0.072 45.382 45.100 0.351 0.000 0.713 101 G HN 0.582 nan 8.290 nan 0.000 0.515 102 K N 0.018 120.592 120.400 0.289 0.000 2.624 102 K HA 0.319 4.638 4.320 -0.000 0.000 0.200 102 K C 1.168 177.743 176.600 -0.042 0.000 1.036 102 K CA -0.657 55.676 56.287 0.077 0.000 1.029 102 K CB 1.009 33.564 32.500 0.092 0.000 1.317 102 K HN 0.145 nan 8.250 nan 0.000 0.555 103 K N 1.046 121.168 120.400 -0.463 0.000 2.147 103 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 103 K C 0.868 177.320 176.600 -0.246 0.000 1.049 103 K CA 1.458 57.360 56.287 -0.642 0.000 0.936 103 K CB 0.204 32.177 32.500 -0.878 0.000 0.722 103 K HN 0.345 nan 8.250 nan 0.000 0.446 104 E N 1.304 121.402 120.200 -0.169 0.000 2.273 104 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 104 E C 1.670 178.235 176.600 -0.058 0.000 1.002 104 E CA 0.715 57.054 56.400 -0.101 0.000 0.828 104 E CB -0.368 29.286 29.700 -0.076 0.000 0.747 104 E HN 0.238 nan 8.360 nan 0.000 0.491 105 L N 0.223 121.431 121.223 -0.025 0.000 2.263 105 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 105 L C 1.938 178.796 176.870 -0.020 0.000 1.111 105 L CA 0.900 55.739 54.840 -0.002 0.000 0.773 105 L CB -0.255 41.830 42.059 0.043 0.000 0.906 105 L HN 0.267 nan 8.230 nan 0.000 0.439 106 L N -1.135 120.071 121.223 -0.029 0.000 2.156 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 106 L C 1.671 178.499 176.870 -0.069 0.000 1.095 106 L CA 0.841 55.649 54.840 -0.053 0.000 0.770 106 L CB -0.550 41.477 42.059 -0.054 0.000 0.914 106 L HN 0.263 nan 8.230 nan 0.000 0.439 107 D N -0.321 120.040 120.400 -0.066 0.000 2.363 107 D HA -0.081 4.559 4.640 -0.000 0.000 0.226 107 D C 1.943 178.208 176.300 -0.059 0.000 1.020 107 D CA 1.382 55.343 54.000 -0.064 0.000 0.892 107 D CB 0.186 40.948 40.800 -0.063 0.000 0.900 107 D HN 0.418 nan 8.370 nan 0.000 0.531 108 T N -2.686 111.836 114.554 -0.053 0.000 3.107 108 T HA 0.075 4.424 4.350 -0.000 0.000 0.249 108 T C 0.936 175.604 174.700 -0.053 0.000 1.096 108 T CA -0.393 61.678 62.100 -0.048 0.000 1.012 108 T CB -0.227 68.620 68.868 -0.036 0.000 0.977 108 T HN -0.039 nan 8.240 nan 0.000 0.527 109 C N 2.755 122.019 119.300 -0.060 0.000 2.330 109 C HA 0.588 5.048 4.460 -0.000 0.000 0.344 109 C C -1.113 173.820 174.990 -0.095 0.000 1.273 109 C CA -1.505 57.480 59.018 -0.056 0.000 1.879 109 C CB 1.311 29.026 27.740 -0.042 0.000 2.376 109 C HN 0.360 nan 8.230 nan 0.000 0.534 110 P HA 0.068 nan 4.420 nan 0.000 0.226 110 P C 0.206 177.289 177.300 -0.361 0.000 1.161 110 P CA 1.097 64.000 63.100 -0.327 0.000 0.804 110 P CB 0.105 31.491 31.700 -0.522 0.000 0.829 111 Y N -1.389 118.892 120.300 -0.031 0.000 2.478 111 Y HA 0.359 4.909 4.550 -0.000 0.000 0.261 111 Y C 1.656 177.526 175.900 -0.049 0.000 1.127 111 Y CA 0.221 58.307 58.100 -0.022 0.000 1.288 111 Y CB -0.542 37.916 38.460 -0.002 0.000 1.084 111 Y HN -0.113 nan 8.280 nan 0.000 0.530 112 G N 1.205 110.026 108.800 0.035 0.000 2.295 112 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 112 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 112 G C 0.716 175.531 174.900 -0.141 0.000 1.055 112 G CA 0.618 45.669 45.100 -0.080 0.000 0.922 112 G HN 0.544 nan 8.290 nan 0.000 0.503 113 V N -2.454 117.421 119.914 -0.065 0.000 3.623 113 V HA 0.523 4.643 4.120 -0.000 0.000 0.271 113 V C 1.338 177.356 176.094 -0.127 0.000 1.248 113 V CA 1.365 63.639 62.300 -0.044 0.000 1.156 113 V CB -0.507 31.334 31.823 0.030 0.000 0.870 113 V HN 0.823 nan 8.190 nan 0.000 0.453 114 M N 0.054 119.503 119.600 -0.252 0.000 2.404 114 M HA 0.717 5.196 4.480 -0.000 0.000 0.338 114 M C -1.362 174.707 176.300 -0.385 0.000 1.150 114 M CA -0.647 54.514 55.300 -0.231 0.000 1.016 114 M CB 1.679 34.184 32.600 -0.158 0.000 1.672 114 M HN 0.019 nan 8.290 nan 0.000 0.448 115 Y N 0.699 120.909 120.300 -0.151 0.000 2.587 115 Y HA 0.508 5.058 4.550 -0.000 0.000 0.337 115 Y C -0.975 174.908 175.900 -0.028 0.000 1.065 115 Y CA -0.745 57.215 58.100 -0.233 0.000 1.126 115 Y CB 1.528 39.458 38.460 -0.884 0.000 1.279 115 Y HN 0.746 nan 8.280 nan 0.000 0.489 116 W N 4.006 125.349 121.300 0.072 0.000 2.349 116 W HA 0.271 4.931 4.660 -0.000 0.000 0.309 116 W C -0.869 175.865 176.519 0.359 0.000 1.083 116 W CA -0.661 56.785 57.345 0.168 0.000 1.224 116 W CB 1.228 30.755 29.460 0.111 0.000 1.256 116 W HN 0.523 nan 8.180 nan 0.000 0.461 117 N N 4.950 123.469 118.700 -0.301 0.000 2.439 117 N HA -0.044 4.696 4.740 -0.000 0.000 0.243 117 N C 1.039 176.218 175.510 -0.550 0.000 1.088 117 N CA 0.367 53.287 53.050 -0.216 0.000 0.940 117 N CB 0.841 39.254 38.487 -0.125 0.000 1.180 117 N HN 0.471 nan 8.380 nan 0.000 0.505 118 E N 2.236 122.309 120.200 -0.211 0.000 2.130 118 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 118 E C 0.900 177.454 176.600 -0.077 0.000 0.998 118 E CA 1.136 57.510 56.400 -0.045 0.000 0.806 118 E CB 0.247 30.006 29.700 0.099 0.000 0.738 118 E HN 0.760 nan 8.360 nan 0.000 0.459 119 E N 0.180 120.319 120.200 -0.102 0.000 2.216 119 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 119 E C 1.233 177.774 176.600 -0.099 0.000 0.988 119 E CA 0.525 56.878 56.400 -0.078 0.000 0.834 119 E CB 0.350 30.008 29.700 -0.071 0.000 0.772 119 E HN 0.062 nan 8.360 nan 0.000 0.479 120 E N 0.472 120.572 120.200 -0.165 0.000 2.498 120 E HA 0.064 4.414 4.350 -0.000 0.000 0.203 120 E C -0.408 176.053 176.600 -0.232 0.000 1.013 120 E CA -0.138 56.168 56.400 -0.157 0.000 0.927 120 E CB 0.233 29.856 29.700 -0.129 0.000 1.012 120 E HN 0.251 nan 8.360 nan 0.000 0.482 121 N N 0.999 119.473 118.700 -0.376 0.000 2.650 121 N HA -0.190 4.550 4.740 -0.000 0.000 0.272 121 N C -0.996 174.181 175.510 -0.554 0.000 1.058 121 N CA 0.690 53.466 53.050 -0.456 0.000 0.765 121 N CB -0.549 37.957 38.487 0.032 0.000 0.902 121 N HN 0.005 nan 8.380 nan 0.000 0.551 122 V N -0.263 118.972 119.914 -1.131 0.000 3.022 122 V HA 0.539 4.659 4.120 -0.000 0.000 0.272 122 V C -1.086 174.762 176.094 -0.410 0.000 1.584 122 V CA -0.323 61.702 62.300 -0.458 0.000 0.974 122 V CB 1.830 33.559 31.823 -0.155 0.000 1.219 122 V HN 0.414 nan 8.190 nan 0.000 0.450 123 A N 5.469 128.358 122.820 0.114 0.000 2.440 123 A HA 0.736 5.056 4.320 -0.000 0.000 0.251 123 A C -0.082 177.513 177.584 0.020 0.000 1.089 123 A CA -0.041 52.116 52.037 0.201 0.000 0.779 123 A CB 0.402 19.562 19.000 0.267 0.000 1.022 123 A HN 0.880 nan 8.150 nan 0.000 0.492 124 Q N 0.510 120.311 119.800 0.002 0.000 2.378 124 Q HA 0.720 5.059 4.340 -0.000 0.000 0.276 124 Q C -0.728 175.006 176.000 -0.445 0.000 1.083 124 Q CA -0.912 54.797 55.803 -0.158 0.000 0.856 124 Q CB 2.308 31.127 28.738 0.134 0.000 1.383 124 Q HN 0.868 nan 8.270 nan 0.000 0.458 125 K N -2.045 117.693 120.400 -1.103 0.000 3.238 125 K HA 0.268 4.588 4.320 -0.000 0.000 0.324 125 K C -1.465 174.328 176.600 -1.345 0.000 1.064 125 K CA -0.898 54.694 56.287 -1.157 0.000 0.782 125 K CB 0.170 32.384 32.500 -0.476 0.000 1.465 125 K HN 0.608 nan 8.250 nan 0.000 0.412 126 C N 2.468 121.447 119.300 -0.535 0.000 2.638 126 C HA 0.234 4.693 4.460 -0.000 0.000 0.410 126 C C 1.447 176.418 174.990 -0.032 0.000 1.404 126 C CA 0.958 59.931 59.018 -0.075 0.000 1.651 126 C CB -1.057 26.781 27.740 0.164 0.000 2.495 126 C HN 0.713 nan 8.230 nan 0.000 0.606 127 T N 3.002 117.567 114.554 0.019 0.000 3.092 127 T HA 0.115 4.465 4.350 -0.000 0.000 0.258 127 T C 1.003 175.777 174.700 0.123 0.000 1.031 127 T CA 0.225 62.381 62.100 0.094 0.000 0.925 127 T CB -0.342 68.576 68.868 0.084 0.000 1.036 127 T HN 1.020 nan 8.240 nan 0.000 0.544 128 M N 1.240 120.872 119.600 0.053 0.000 2.503 128 M HA -0.261 4.219 4.480 -0.000 0.000 0.199 128 M C 0.151 176.326 176.300 -0.209 0.000 0.466 128 M CA 0.464 55.676 55.300 -0.147 0.000 0.510 128 M CB -2.213 30.207 32.600 -0.300 0.000 1.858 128 M HN 0.696 nan 8.290 nan 0.000 0.799 129 C N -0.824 118.414 119.300 -0.103 0.000 3.139 129 C HA -0.144 4.316 4.460 -0.000 0.000 0.246 129 C C 1.989 176.670 174.990 -0.515 0.000 1.420 129 C CA 0.392 59.233 59.018 -0.295 0.000 2.166 129 C CB -3.119 24.279 27.740 -0.570 0.000 1.420 129 C HN 0.891 nan 8.230 nan 0.000 0.484 130 A N 1.089 123.751 122.820 -0.263 0.000 2.019 130 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 130 A C 2.107 179.429 177.584 -0.438 0.000 1.164 130 A CA 1.789 53.711 52.037 -0.193 0.000 0.644 130 A CB -0.572 18.525 19.000 0.162 0.000 0.805 130 A HN 1.033 nan 8.150 nan 0.000 0.449 131 H N -0.562 117.878 119.070 -1.050 0.000 2.423 131 H HA 0.004 4.560 4.556 -0.000 0.000 0.297 131 H C 1.749 176.681 175.328 -0.661 0.000 1.075 131 H CA 1.469 56.789 56.048 -1.215 0.000 1.342 131 H CB -0.716 28.203 29.762 -1.406 0.000 1.395 131 H HN 0.458 nan 8.280 nan 0.000 0.530 132 L N 0.386 120.831 121.223 -1.297 0.000 2.131 132 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 132 L C 2.782 179.362 176.870 -0.482 0.000 1.087 132 L CA 0.420 54.636 54.840 -1.039 0.000 0.767 132 L CB -0.193 40.953 42.059 -1.522 0.000 0.917 132 L HN 0.143 nan 8.230 nan 0.000 0.441 133 L N -0.598 120.387 121.223 -0.396 0.000 2.291 133 L HA -0.120 4.219 4.340 -0.000 0.000 0.214 133 L C 0.893 177.774 176.870 0.019 0.000 1.120 133 L CA 0.662 55.428 54.840 -0.123 0.000 0.799 133 L CB -0.307 41.641 42.059 -0.185 0.000 0.925 133 L HN 0.248 nan 8.230 nan 0.000 0.446 134 D N -0.245 120.144 120.400 -0.018 0.000 2.395 134 D HA 0.069 4.709 4.640 -0.000 0.000 0.226 134 D C -0.077 176.263 176.300 0.067 0.000 1.146 134 D CA 0.416 54.469 54.000 0.090 0.000 0.830 134 D CB 0.300 41.216 40.800 0.193 0.000 0.958 134 D HN 0.148 nan 8.370 nan 0.000 0.501 135 D N 0.744 121.161 120.400 0.030 0.000 2.788 135 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 135 D C 0.747 177.096 176.300 0.081 0.000 1.236 135 D CA -0.304 53.725 54.000 0.047 0.000 0.898 135 D CB 1.761 42.562 40.800 0.003 0.000 1.401 135 D HN -0.290 nan 8.370 nan 0.000 0.549 136 E N 1.309 121.554 120.200 0.075 0.000 2.358 136 E HA -0.030 4.319 4.350 -0.000 0.000 0.195 136 E C 1.448 178.082 176.600 0.057 0.000 1.010 136 E CA 0.405 56.844 56.400 0.065 0.000 0.856 136 E CB 0.338 30.068 29.700 0.051 0.000 0.795 136 E HN 0.358 nan 8.360 nan 0.000 0.504 137 S N 0.271 116.014 115.700 0.073 0.000 2.382 137 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 137 S C 0.729 175.382 174.600 0.088 0.000 1.027 137 S CA 0.200 58.442 58.200 0.069 0.000 0.991 137 S CB -0.223 63.027 63.200 0.084 0.000 0.823 137 S HN 0.475 nan 8.310 nan 0.000 0.469 138 W N 3.424 124.664 121.300 -0.101 0.000 2.160 138 W HA 0.298 4.958 4.660 -0.000 0.000 0.464 138 W C 1.208 177.643 176.519 -0.139 0.000 0.914 138 W CA -0.448 56.804 57.345 -0.155 0.000 1.742 138 W CB -0.309 29.017 29.460 -0.224 0.000 1.780 138 W HN 0.292 nan 8.180 nan 0.000 0.307 139 A N 6.347 128.924 122.820 -0.404 0.000 1.915 139 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 139 A C -0.291 176.976 177.584 -0.529 0.000 1.198 139 A CA 1.890 53.696 52.037 -0.385 0.000 0.647 139 A CB -1.855 16.947 19.000 -0.329 0.000 0.825 139 A HN 0.459 nan 8.150 nan 0.000 0.456 140 P HA -0.163 nan 4.420 nan 0.000 0.217 140 P C 0.004 177.065 177.300 -0.398 0.000 1.151 140 P CA 1.487 64.075 63.100 -0.854 0.000 0.849 140 P CB -0.203 30.549 31.700 -1.581 0.000 0.787 141 K N -1.232 118.987 120.400 -0.302 0.000 3.148 141 K HA -0.188 4.131 4.320 -0.000 0.000 0.267 141 K C 0.160 176.854 176.600 0.155 0.000 0.996 141 K CA 0.645 56.998 56.287 0.111 0.000 0.737 141 K CB -2.068 30.490 32.500 0.096 0.000 1.308 141 K HN 0.412 nan 8.250 nan 0.000 0.470 142 M N -4.349 115.325 119.600 0.123 0.000 2.643 142 M HA 0.508 4.988 4.480 -0.000 0.000 0.276 142 M C -3.097 173.028 176.300 -0.292 0.000 1.200 142 M CA -2.456 52.688 55.300 -0.259 0.000 0.863 142 M CB 1.945 34.475 32.600 -0.117 0.000 1.711 142 M HN -0.340 nan 8.290 nan 0.000 0.492 143 P HA 0.146 nan 4.420 nan 0.000 0.269 143 P C 0.053 177.183 177.300 -0.282 0.000 1.217 143 P CA -0.302 62.485 63.100 -0.521 0.000 0.783 143 P CB 0.482 31.822 31.700 -0.600 0.000 0.898 144 R N 1.186 121.528 120.500 -0.263 0.000 2.073 144 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 144 R C 2.085 178.306 176.300 -0.132 0.000 1.134 144 R CA 1.875 57.892 56.100 -0.138 0.000 0.952 144 R CB -1.912 28.271 30.300 -0.195 0.000 0.850 144 R HN 0.634 nan 8.270 nan 0.000 0.433 145 C N -0.216 118.946 119.300 -0.230 0.000 2.429 145 C HA 0.135 4.595 4.460 -0.000 0.000 0.277 145 C C 2.774 177.389 174.990 -0.624 0.000 1.262 145 C CA 0.138 58.961 59.018 -0.325 0.000 1.733 145 C CB -1.343 26.227 27.740 -0.283 0.000 2.010 145 C HN 0.413 nan 8.230 nan 0.000 0.483 146 A N -0.021 122.323 122.820 -0.794 0.000 1.972 146 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 146 A C 2.272 179.713 177.584 -0.240 0.000 1.169 146 A CA 1.791 53.376 52.037 -0.753 0.000 0.635 146 A CB -1.132 17.598 19.000 -0.451 0.000 0.810 146 A HN 0.870 nan 8.150 nan 0.000 0.446 147 H N -1.366 117.566 119.070 -0.230 0.000 2.544 147 H HA 0.084 4.640 4.556 -0.000 0.000 0.269 147 H C 0.976 176.244 175.328 -0.101 0.000 0.970 147 H CA 0.800 56.783 56.048 -0.108 0.000 1.219 147 H CB 0.184 29.949 29.762 0.006 0.000 1.421 147 H HN 0.414 nan 8.280 nan 0.000 0.555 148 N N -0.003 118.595 118.700 -0.169 0.000 2.336 148 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 148 N C -0.193 175.216 175.510 -0.168 0.000 1.113 148 N CA -0.026 52.919 53.050 -0.176 0.000 0.858 148 N CB -0.060 38.371 38.487 -0.094 0.000 0.970 148 N HN 0.148 nan 8.380 nan 0.000 0.471 149 C N -0.604 118.597 119.300 -0.165 0.000 2.644 149 C HA 0.452 4.912 4.460 -0.000 0.000 0.417 149 C C 1.756 176.588 174.990 -0.263 0.000 1.304 149 C CA -0.118 58.832 59.018 -0.114 0.000 2.035 149 C CB 0.139 27.893 27.740 0.024 0.000 2.673 149 C HN 0.545 nan 8.230 nan 0.000 0.602 150 G N 1.505 110.154 108.800 -0.252 0.000 3.441 150 G HA2 0.141 4.101 3.960 -0.000 0.000 0.263 150 G HA3 0.141 4.101 3.960 -0.000 0.000 0.263 150 G C 0.782 175.449 174.900 -0.389 0.000 1.014 150 G CA 0.061 44.952 45.100 -0.349 0.000 0.833 150 G HN 0.681 nan 8.290 nan 0.000 0.514 151 S N 0.495 116.020 115.700 -0.292 0.000 2.629 151 S HA 0.239 4.709 4.470 -0.000 0.000 0.236 151 S C 0.349 175.036 174.600 0.145 0.000 1.010 151 S CA -0.678 57.513 58.200 -0.014 0.000 0.981 151 S CB -0.122 63.117 63.200 0.065 0.000 0.919 151 S HN 0.381 nan 8.310 nan 0.000 0.514 152 F N 0.214 120.213 119.950 0.081 0.000 3.067 152 F HA -0.227 4.300 4.527 -0.000 0.000 0.279 152 F C 1.079 176.923 175.800 0.074 0.000 0.945 152 F CA -0.161 57.891 58.000 0.086 0.000 0.948 152 F CB -2.417 36.618 39.000 0.058 0.000 0.898 152 F HN 0.091 nan 8.300 nan 0.000 0.746 153 V N -2.120 117.877 119.914 0.138 0.000 2.535 153 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 153 V C 1.018 177.050 176.094 -0.102 0.000 1.045 153 V CA 1.165 63.449 62.300 -0.026 0.000 1.058 153 V CB -0.258 31.444 31.823 -0.202 0.000 0.689 153 V HN 0.318 nan 8.190 nan 0.000 0.461 154 Y N 0.235 120.584 120.300 0.081 0.000 2.320 154 Y HA 0.559 5.108 4.550 -0.000 0.000 0.324 154 Y C 0.418 176.395 175.900 0.128 0.000 1.190 154 Y CA -0.970 57.187 58.100 0.095 0.000 1.215 154 Y CB 0.784 39.292 38.460 0.080 0.000 1.221 154 Y HN 0.071 nan 8.280 nan 0.000 0.486 155 E N 2.866 123.246 120.200 0.300 0.000 2.731 155 E HA 0.218 4.568 4.350 -0.000 0.000 0.248 155 E C -1.917 174.848 176.600 0.276 0.000 1.084 155 E CA -0.466 56.076 56.400 0.236 0.000 0.776 155 E CB 0.398 30.185 29.700 0.145 0.000 1.404 155 E HN 0.510 nan 8.360 nan 0.000 0.395 156 F N 5.777 125.816 119.950 0.149 0.000 2.424 156 F HA 0.399 4.925 4.527 -0.000 0.000 0.356 156 F C -1.283 174.607 175.800 0.150 0.000 1.110 156 F CA -0.541 57.541 58.000 0.138 0.000 1.161 156 F CB 0.319 39.374 39.000 0.092 0.000 1.115 156 F HN 0.311 nan 8.300 nan 0.000 0.507 157 L N 3.653 124.665 121.223 -0.353 0.000 2.393 157 L HA 0.598 4.937 4.340 -0.000 0.000 0.260 157 L C -1.242 175.510 176.870 -0.197 0.000 1.002 157 L CA -1.549 53.173 54.840 -0.197 0.000 0.818 157 L CB 1.698 43.729 42.059 -0.046 0.000 1.369 157 L HN 0.482 nan 8.230 nan 0.000 0.412 158 K N 0.548 120.897 120.400 -0.086 0.000 2.483 158 K HA 0.737 5.057 4.320 -0.000 0.000 0.256 158 K C -0.943 175.629 176.600 -0.048 0.000 0.961 158 K CA -0.059 56.161 56.287 -0.111 0.000 0.873 158 K CB 1.448 33.785 32.500 -0.271 0.000 1.107 158 K HN 0.986 nan 8.250 nan 0.000 0.432 159 T N 0.564 115.149 114.554 0.051 0.000 2.584 159 T HA 0.387 4.737 4.350 -0.000 0.000 0.273 159 T C -0.966 173.783 174.700 0.083 0.000 0.978 159 T CA -0.290 61.822 62.100 0.020 0.000 1.159 159 T CB 0.857 69.702 68.868 -0.039 0.000 1.556 159 T HN 0.608 nan 8.240 nan 0.000 0.472 160 T N 0.211 114.775 114.554 0.017 0.000 2.943 160 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 160 T C -2.136 172.559 174.700 -0.009 0.000 1.015 160 T CA -1.605 60.518 62.100 0.037 0.000 1.042 160 T CB 1.143 70.011 68.868 0.000 0.000 1.055 160 T HN 0.273 nan 8.240 nan 0.000 0.500 161 P HA -0.058 nan 4.420 nan 0.000 0.218 161 P C 1.076 178.333 177.300 -0.073 0.000 1.148 161 P CA 0.976 64.089 63.100 0.022 0.000 0.822 161 P CB 0.084 31.843 31.700 0.099 0.000 0.784 162 E N -0.415 119.756 120.200 -0.050 0.000 2.106 162 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 162 E C 2.115 178.655 176.600 -0.099 0.000 0.984 162 E CA 1.406 57.771 56.400 -0.059 0.000 0.806 162 E CB -1.185 28.494 29.700 -0.035 0.000 0.750 162 E HN 0.149 nan 8.360 nan 0.000 0.458 163 A N 0.472 123.221 122.820 -0.118 0.000 1.873 163 A HA -0.155 4.164 4.320 -0.000 0.000 0.215 163 A C 2.169 179.616 177.584 -0.228 0.000 1.186 163 A CA 1.716 53.667 52.037 -0.143 0.000 0.616 163 A CB -0.462 18.464 19.000 -0.124 0.000 0.823 163 A HN 0.244 nan 8.150 nan 0.000 0.442 164 M N 0.245 119.629 119.600 -0.361 0.000 2.086 164 M HA -0.000 4.479 4.480 -0.000 0.000 0.261 164 M C 2.185 178.245 176.300 -0.401 0.000 1.067 164 M CA 1.697 56.669 55.300 -0.545 0.000 1.116 164 M CB -0.678 31.295 32.600 -1.045 0.000 1.348 164 M HN 0.377 nan 8.290 nan 0.000 0.407 165 A N -0.152 122.507 122.820 -0.268 0.000 1.883 165 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 165 A C 2.281 179.777 177.584 -0.145 0.000 1.186 165 A CA 2.265 54.201 52.037 -0.168 0.000 0.624 165 A CB -0.909 18.039 19.000 -0.086 0.000 0.822 165 A HN 0.612 nan 8.150 nan 0.000 0.444 166 K N -0.257 120.064 120.400 -0.131 0.000 2.026 166 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 166 K C 2.208 178.739 176.600 -0.114 0.000 1.048 166 K CA 1.799 58.026 56.287 -0.099 0.000 0.929 166 K CB -0.207 32.243 32.500 -0.083 0.000 0.713 166 K HN 0.446 nan 8.250 nan 0.000 0.439 167 K N 0.442 120.746 120.400 -0.159 0.000 2.057 167 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 167 K C 1.901 178.399 176.600 -0.171 0.000 1.049 167 K CA 1.431 57.622 56.287 -0.160 0.000 0.931 167 K CB -0.023 32.355 32.500 -0.203 0.000 0.714 167 K HN 0.007 nan 8.250 nan 0.000 0.440 168 V N 1.597 121.362 119.914 -0.249 0.000 2.324 168 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 168 V C 2.354 178.392 176.094 -0.093 0.000 1.060 168 V CA 2.369 64.529 62.300 -0.233 0.000 1.042 168 V CB -0.516 31.138 31.823 -0.282 0.000 0.650 168 V HN 0.508 nan 8.190 nan 0.000 0.450 169 E N 0.041 120.197 120.200 -0.074 0.000 2.051 169 E HA -0.208 4.141 4.350 -0.000 0.000 0.189 169 E C 2.161 178.749 176.600 -0.021 0.000 0.979 169 E CA 1.147 57.529 56.400 -0.031 0.000 0.803 169 E CB -0.103 29.580 29.700 -0.028 0.000 0.761 169 E HN 0.717 nan 8.360 nan 0.000 0.451 170 E N 0.231 120.411 120.200 -0.035 0.000 2.209 170 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 170 E C 1.395 177.990 176.600 -0.008 0.000 0.993 170 E CA 1.182 57.569 56.400 -0.022 0.000 0.819 170 E CB 0.044 29.726 29.700 -0.031 0.000 0.745 170 E HN 0.376 nan 8.360 nan 0.000 0.477 171 E N -0.885 119.307 120.200 -0.012 0.000 2.526 171 E HA 0.132 4.482 4.350 -0.000 0.000 0.208 171 E C 0.649 177.273 176.600 0.039 0.000 0.997 171 E CA 0.188 56.596 56.400 0.012 0.000 0.961 171 E CB 1.143 30.843 29.700 0.000 0.000 1.030 171 E HN 0.277 nan 8.360 nan 0.000 0.483 172 G N 2.298 111.119 108.800 0.034 0.000 2.225 172 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 172 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 172 G C 0.271 175.231 174.900 0.099 0.000 1.024 172 G CA 0.097 45.236 45.100 0.066 0.000 0.784 172 G HN 0.185 nan 8.290 nan 0.000 0.507 173 L N -0.598 120.670 121.223 0.076 0.000 2.506 173 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 173 L C 0.900 177.908 176.870 0.229 0.000 1.228 173 L CA 0.638 55.562 54.840 0.139 0.000 0.850 173 L CB 0.266 42.354 42.059 0.049 0.000 1.110 173 L HN 0.381 nan 8.230 nan 0.000 0.496 174 E N 0.953 121.331 120.200 0.296 0.000 2.423 174 E HA 0.682 5.032 4.350 -0.000 0.000 0.269 174 E C -1.328 175.454 176.600 0.303 0.000 0.948 174 E CA -0.850 55.721 56.400 0.283 0.000 0.802 174 E CB 2.730 32.565 29.700 0.224 0.000 1.339 174 E HN 0.385 nan 8.360 nan 0.000 0.445 175 V N -1.747 118.299 119.914 0.220 0.000 2.914 175 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 175 V C -0.282 175.928 176.094 0.192 0.000 1.084 175 V CA -1.035 61.364 62.300 0.165 0.000 0.963 175 V CB 1.317 33.142 31.823 0.002 0.000 1.025 175 V HN 0.628 nan 8.190 nan 0.000 0.432 176 I N 3.085 123.778 120.570 0.206 0.000 2.598 176 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 176 I C 0.708 177.012 176.117 0.310 0.000 1.140 176 I CA 0.073 61.489 61.300 0.195 0.000 1.420 176 I CB 0.341 38.426 38.000 0.143 0.000 1.387 176 I HN 0.847 nan 8.210 nan 0.000 0.553 177 K N 4.598 125.133 120.400 0.224 0.000 4.387 177 K HA -0.169 4.151 4.320 -0.000 0.000 0.290 177 K C -2.226 174.464 176.600 0.149 0.000 0.936 177 K CA -0.259 56.128 56.287 0.167 0.000 0.890 177 K CB -0.835 31.744 32.500 0.131 0.000 1.617 177 K HN 0.462 nan 8.250 nan 0.000 0.437 178 P HA -0.227 nan 4.420 nan 0.000 0.219 178 P C 1.311 178.657 177.300 0.076 0.000 1.150 178 P CA 1.071 64.235 63.100 0.107 0.000 0.814 178 P CB 0.105 31.867 31.700 0.104 0.000 0.787 179 E N 0.757 120.991 120.200 0.058 0.000 2.273 179 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 179 E C 1.675 178.286 176.600 0.019 0.000 1.002 179 E CA 1.216 57.636 56.400 0.034 0.000 0.828 179 E CB -1.329 28.386 29.700 0.024 0.000 0.747 179 E HN 0.311 nan 8.360 nan 0.000 0.491 180 L N 0.223 121.454 121.223 0.014 0.000 2.217 180 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 180 L C 1.808 178.686 176.870 0.012 0.000 1.107 180 L CA 0.704 55.535 54.840 -0.015 0.000 0.783 180 L CB -0.745 41.269 42.059 -0.075 0.000 0.919 180 L HN 0.374 nan 8.230 nan 0.000 0.442 181 G N 0.542 109.368 108.800 0.044 0.000 2.225 181 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 181 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 181 G C 0.855 175.789 174.900 0.056 0.000 1.024 181 G CA 0.717 45.848 45.100 0.051 0.000 0.784 181 G HN 0.442 nan 8.290 nan 0.000 0.507 182 T N -2.466 112.131 114.554 0.073 0.000 3.081 182 T HA 0.299 4.649 4.350 -0.000 0.000 0.255 182 T C 0.953 175.705 174.700 0.087 0.000 1.113 182 T CA 0.865 63.013 62.100 0.079 0.000 1.082 182 T CB -0.039 68.895 68.868 0.110 0.000 0.939 182 T HN 0.853 nan 8.240 nan 0.000 0.506 183 K N 1.238 121.692 120.400 0.090 0.000 4.361 183 K HA -0.100 4.220 4.320 -0.000 0.000 0.294 183 K C -2.859 173.761 176.600 0.033 0.000 0.970 183 K CA -0.166 56.165 56.287 0.073 0.000 0.913 183 K CB -1.382 31.172 32.500 0.090 0.000 1.583 183 K HN 0.375 nan 8.250 nan 0.000 0.438 184 P HA -0.047 nan 4.420 nan 0.000 0.268 184 P C 0.244 177.401 177.300 -0.237 0.000 1.205 184 P CA -0.136 62.897 63.100 -0.112 0.000 0.771 184 P CB 0.538 32.130 31.700 -0.179 0.000 0.858 185 R N 1.077 121.505 120.500 -0.119 0.000 2.356 185 R HA 0.194 4.534 4.340 -0.000 0.000 0.234 185 R C -0.638 175.630 176.300 -0.053 0.000 0.929 185 R CA 0.017 56.106 56.100 -0.018 0.000 1.084 185 R CB -0.267 30.021 30.300 -0.020 0.000 1.105 185 R HN 0.137 nan 8.270 nan 0.000 0.515 186 V N 2.406 122.161 119.914 -0.266 0.000 2.313 186 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 186 V C -0.974 174.832 176.094 -0.480 0.000 1.017 186 V CA -0.801 61.348 62.300 -0.252 0.000 0.823 186 V CB 0.310 31.987 31.823 -0.242 0.000 1.010 186 V HN 0.104 nan 8.190 nan 0.000 0.443 187 Y N 3.680 123.859 120.300 -0.201 0.000 2.352 187 Y HA 0.612 5.162 4.550 -0.000 0.000 0.326 187 Y C -0.305 175.378 175.900 -0.360 0.000 1.166 187 Y CA -0.594 57.399 58.100 -0.178 0.000 1.182 187 Y CB 1.299 39.735 38.460 -0.040 0.000 1.216 187 Y HN 0.503 nan 8.280 nan 0.000 0.474 188 Y N 1.315 121.711 120.300 0.160 0.000 2.364 188 Y HA 0.392 4.942 4.550 -0.000 0.000 0.340 188 Y C -0.058 175.895 175.900 0.089 0.000 0.975 188 Y CA -1.272 56.873 58.100 0.075 0.000 1.089 188 Y CB 1.671 40.145 38.460 0.023 0.000 1.192 188 Y HN 0.389 nan 8.280 nan 0.000 0.454 189 K N 2.952 123.472 120.400 0.200 0.000 2.159 189 K HA 0.280 4.600 4.320 -0.000 0.000 0.266 189 K C -0.258 176.405 176.600 0.106 0.000 0.975 189 K CA -0.353 56.018 56.287 0.140 0.000 0.865 189 K CB 0.483 33.039 32.500 0.093 0.000 1.087 189 K HN 0.798 nan 8.250 nan 0.000 0.446 190 N N 2.929 121.698 118.700 0.114 0.000 2.725 190 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 190 N C 0.289 175.678 175.510 -0.201 0.000 1.031 190 N CA 0.413 53.450 53.050 -0.021 0.000 0.720 190 N CB -0.798 37.634 38.487 -0.091 0.000 0.930 190 N HN 0.521 nan 8.380 nan 0.000 0.543 191 L N 0.263 121.494 121.223 0.013 0.000 2.465 191 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 191 L C 2.095 178.976 176.870 0.018 0.000 1.145 191 L CA 1.154 56.003 54.840 0.015 0.000 0.834 191 L CB -0.581 41.540 42.059 0.103 0.000 0.944 191 L HN 0.415 nan 8.230 nan 0.000 0.451 192 Y N -2.017 118.348 120.300 0.109 0.000 2.352 192 Y HA -0.061 4.488 4.550 -0.000 0.000 0.292 192 Y C 2.246 178.205 175.900 0.099 0.000 1.136 192 Y CA 0.631 58.789 58.100 0.097 0.000 1.227 192 Y CB -0.941 37.572 38.460 0.088 0.000 0.991 192 Y HN -0.023 nan 8.280 nan 0.000 0.545 193 R N 0.048 120.225 120.500 -0.537 0.000 2.091 193 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 193 R C 2.051 178.346 176.300 -0.007 0.000 1.136 193 R CA 1.719 57.673 56.100 -0.243 0.000 0.959 193 R CB -1.295 28.812 30.300 -0.321 0.000 0.856 193 R HN 0.512 nan 8.270 nan 0.000 0.437 194 F N 1.515 121.381 119.950 -0.140 0.000 2.179 194 F HA -0.011 4.516 4.527 -0.000 0.000 0.292 194 F C 1.970 177.741 175.800 -0.047 0.000 1.089 194 F CA 1.180 59.122 58.000 -0.097 0.000 1.295 194 F CB 0.143 39.062 39.000 -0.135 0.000 1.041 194 F HN -0.007 nan 8.300 nan 0.000 0.487 195 E N -0.364 119.870 120.200 0.057 0.000 2.190 195 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 195 E C 0.735 177.342 176.600 0.010 0.000 0.978 195 E CA 0.288 56.692 56.400 0.006 0.000 0.839 195 E CB 0.173 29.934 29.700 0.101 0.000 0.787 195 E HN 0.132 nan 8.360 nan 0.000 0.473 196 K N 0.857 121.307 120.400 0.084 0.000 2.488 196 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 196 K C 0.275 176.911 176.600 0.059 0.000 1.036 196 K CA -0.364 55.984 56.287 0.103 0.000 0.990 196 K CB 0.348 32.967 32.500 0.199 0.000 1.304 196 K HN -0.085 nan 8.250 nan 0.000 0.505 197 N N -0.825 117.911 118.700 0.061 0.000 2.902 197 N HA 0.395 5.135 4.740 -0.000 0.000 0.268 197 N C -1.220 174.323 175.510 0.054 0.000 1.450 197 N CA -0.420 52.613 53.050 -0.028 0.000 0.819 197 N CB 1.779 40.197 38.487 -0.115 0.000 1.540 197 N HN 0.477 nan 8.380 nan 0.000 0.545 198 Y N -2.688 117.617 120.300 0.008 0.000 2.689 198 Y HA 0.781 5.331 4.550 -0.000 0.000 0.333 198 Y C -1.291 174.611 175.900 0.004 0.000 1.190 198 Y CA -1.121 56.986 58.100 0.011 0.000 1.063 198 Y CB 0.718 39.189 38.460 0.018 0.000 1.294 198 Y HN 0.176 nan 8.280 nan 0.000 0.466 199 V N 1.096 121.208 119.914 0.330 0.000 2.709 199 V HA 0.825 4.945 4.120 -0.000 0.000 0.308 199 V C -1.093 175.149 176.094 0.246 0.000 1.062 199 V CA 0.267 62.718 62.300 0.252 0.000 0.901 199 V CB 1.745 33.709 31.823 0.236 0.000 1.003 199 V HN 1.235 nan 8.190 nan 0.000 0.425 200 T N 4.132 118.709 114.554 0.038 0.000 2.816 200 T HA 0.945 5.295 4.350 -0.000 0.000 0.299 200 T C -0.928 173.461 174.700 -0.519 0.000 1.230 200 T CA 0.271 62.108 62.100 -0.439 0.000 1.007 200 T CB 1.771 70.432 68.868 -0.346 0.000 1.289 200 T HN 2.051 nan 8.240 nan 0.000 0.508 201 A N 0.100 122.398 122.820 -0.870 0.000 2.515 201 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 201 A C -0.607 176.755 177.584 -0.370 0.000 1.065 201 A CA -0.299 51.460 52.037 -0.463 0.000 0.641 201 A CB 0.581 19.475 19.000 -0.177 0.000 1.306 201 A HN 1.350 nan 8.150 nan 0.000 0.441 202 G N 0.052 108.795 108.800 -0.095 0.000 2.487 202 G HA2 0.592 4.552 3.960 -0.000 0.000 0.314 202 G HA3 0.592 4.552 3.960 -0.000 0.000 0.314 202 G C -1.158 173.868 174.900 0.210 0.000 1.267 202 G CA -0.335 44.835 45.100 0.116 0.000 0.937 202 G HN 0.496 nan 8.290 nan 0.000 0.481 203 I N 2.473 123.141 120.570 0.164 0.000 2.304 203 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 203 I C 0.173 176.349 176.117 0.098 0.000 1.018 203 I CA -0.196 61.178 61.300 0.124 0.000 1.260 203 I CB 1.285 39.385 38.000 0.166 0.000 1.390 203 I HN 0.211 nan 8.210 nan 0.000 0.475 204 L N 6.369 127.594 121.223 0.004 0.000 2.334 204 L HA 0.725 5.065 4.340 -0.000 0.000 0.273 204 L C -0.694 176.148 176.870 -0.046 0.000 1.013 204 L CA -1.040 53.778 54.840 -0.036 0.000 0.816 204 L CB 2.045 43.996 42.059 -0.180 0.000 1.278 204 L HN 0.145 nan 8.230 nan 0.000 0.431 205 V N 1.919 121.830 119.914 -0.005 0.000 2.419 205 V HA 0.239 4.359 4.120 -0.000 0.000 0.287 205 V C -0.267 175.818 176.094 -0.014 0.000 1.017 205 V CA -0.295 61.965 62.300 -0.066 0.000 0.844 205 V CB 1.140 32.859 31.823 -0.173 0.000 1.011 205 V HN 0.907 nan 8.190 nan 0.000 0.429 206 Q N 3.380 123.157 119.800 -0.039 0.000 2.481 206 Q HA -0.235 4.105 4.340 -0.000 0.000 0.283 206 Q C 1.203 177.187 176.000 -0.026 0.000 1.292 206 Q CA 0.870 56.659 55.803 -0.024 0.000 0.819 206 Q CB -1.355 27.380 28.738 -0.004 0.000 1.202 206 Q HN 1.602 nan 8.270 nan 0.000 0.446 207 G N -1.120 107.648 108.800 -0.054 0.000 2.199 207 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 207 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 207 G C -0.169 174.678 174.900 -0.089 0.000 0.982 207 G CA 0.326 45.379 45.100 -0.079 0.000 0.632 207 G HN 0.434 nan 8.290 nan 0.000 0.529 208 D N -0.510 119.864 120.400 -0.044 0.000 2.419 208 D HA 0.461 5.101 4.640 -0.000 0.000 0.234 208 D C 0.428 176.737 176.300 0.015 0.000 1.014 208 D CA -0.258 53.730 54.000 -0.021 0.000 0.919 208 D CB 1.579 42.391 40.800 0.020 0.000 1.366 208 D HN 0.147 nan 8.370 nan 0.000 0.490 209 C N 1.715 121.029 119.300 0.022 0.000 2.638 209 C HA 0.077 4.537 4.460 -0.000 0.000 0.410 209 C C 0.403 175.467 174.990 0.122 0.000 1.404 209 C CA -0.315 58.745 59.018 0.070 0.000 1.651 209 C CB -1.785 26.009 27.740 0.090 0.000 2.495 209 C HN 0.350 nan 8.230 nan 0.000 0.606 210 F N 3.349 123.303 119.950 0.006 0.000 2.415 210 F HA 0.418 4.945 4.527 -0.000 0.000 0.348 210 F C 0.271 176.090 175.800 0.032 0.000 1.119 210 F CA -0.343 57.667 58.000 0.015 0.000 1.069 210 F CB 0.554 39.560 39.000 0.010 0.000 1.124 210 F HN 0.675 nan 8.300 nan 0.000 0.472 211 E N 3.548 123.426 120.200 -0.536 0.000 2.191 211 E HA 0.516 4.866 4.350 -0.000 0.000 0.274 211 E C 0.442 176.792 176.600 -0.417 0.000 0.948 211 E CA -0.096 56.119 56.400 -0.309 0.000 0.802 211 E CB 1.421 31.007 29.700 -0.190 0.000 1.137 211 E HN 0.944 nan 8.360 nan 0.000 0.397 212 G N 2.233 110.972 108.800 -0.102 0.000 2.159 212 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 212 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 212 G C 0.119 175.114 174.900 0.159 0.000 0.986 212 G CA -0.079 45.013 45.100 -0.014 0.000 0.651 212 G HN 0.776 nan 8.290 nan 0.000 0.523 213 A N 0.332 123.315 122.820 0.272 0.000 2.401 213 A HA 0.625 4.945 4.320 -0.000 0.000 0.259 213 A C 0.562 178.239 177.584 0.157 0.000 1.103 213 A CA 0.127 52.346 52.037 0.303 0.000 0.789 213 A CB 0.353 19.561 19.000 0.346 0.000 1.035 213 A HN 0.386 nan 8.150 nan 0.000 0.491 214 K N 1.845 122.313 120.400 0.114 0.000 2.285 214 K HA 0.458 4.778 4.320 -0.000 0.000 0.286 214 K C -1.011 175.610 176.600 0.034 0.000 1.072 214 K CA -0.263 56.065 56.287 0.069 0.000 0.913 214 K CB 1.252 33.788 32.500 0.059 0.000 1.067 214 K HN 0.418 nan 8.250 nan 0.000 0.479 215 V N 3.341 123.260 119.914 0.009 0.000 2.555 215 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 215 V C -0.265 175.860 176.094 0.052 0.000 1.038 215 V CA -0.985 61.279 62.300 -0.060 0.000 0.887 215 V CB 1.832 33.420 31.823 -0.391 0.000 0.991 215 V HN 0.419 nan 8.190 nan 0.000 0.434 216 V N 5.004 124.907 119.914 -0.019 0.000 2.709 216 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 216 V C -0.844 175.103 176.094 -0.244 0.000 1.062 216 V CA -0.637 61.597 62.300 -0.110 0.000 0.901 216 V CB 2.038 33.819 31.823 -0.071 0.000 1.003 216 V HN 0.688 nan 8.190 nan 0.000 0.425 217 L N 5.108 126.021 121.223 -0.517 0.000 2.298 217 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 217 L C -0.283 176.458 176.870 -0.215 0.000 1.013 217 L CA 0.171 54.722 54.840 -0.480 0.000 0.824 217 L CB 0.913 42.376 42.059 -0.993 0.000 1.221 217 L HN 0.613 nan 8.230 nan 0.000 0.418 218 K N 2.603 122.967 120.400 -0.060 0.000 2.267 218 K HA 0.798 5.118 4.320 -0.000 0.000 0.246 218 K C -0.926 175.713 176.600 0.065 0.000 0.954 218 K CA -0.727 55.556 56.287 -0.007 0.000 0.824 218 K CB 2.013 34.498 32.500 -0.024 0.000 1.167 218 K HN 0.633 nan 8.250 nan 0.000 0.431 219 S N -0.279 115.428 115.700 0.012 0.000 2.736 219 S HA 0.539 5.009 4.470 -0.000 0.000 0.285 219 S C 0.584 175.131 174.600 -0.088 0.000 1.163 219 S CA -0.176 57.973 58.200 -0.085 0.000 1.025 219 S CB 1.316 64.417 63.200 -0.165 0.000 1.030 219 S HN 0.944 nan 8.310 nan 0.000 0.486 220 G N 2.014 110.759 108.800 -0.093 0.000 2.267 220 G HA2 0.039 3.999 3.960 -0.000 0.000 0.257 220 G HA3 0.039 3.999 3.960 -0.000 0.000 0.257 220 G C 1.101 175.973 174.900 -0.047 0.000 0.998 220 G CA 0.773 45.831 45.100 -0.070 0.000 0.620 220 G HN 2.368 nan 8.290 nan 0.000 0.529 221 G N -0.915 107.861 108.800 -0.040 0.000 2.738 221 G HA2 0.099 4.059 3.960 -0.000 0.000 0.195 221 G HA3 0.099 4.059 3.960 -0.000 0.000 0.195 221 G C 0.159 175.042 174.900 -0.027 0.000 1.001 221 G CA 0.682 45.763 45.100 -0.030 0.000 0.759 221 G HN 1.496 nan 8.290 nan 0.000 0.494 222 K N 1.077 121.460 120.400 -0.029 0.000 2.156 222 K HA 0.712 5.032 4.320 -0.000 0.000 0.254 222 K C -0.343 176.239 176.600 -0.031 0.000 0.950 222 K CA -0.822 55.449 56.287 -0.027 0.000 0.849 222 K CB 2.433 34.919 32.500 -0.023 0.000 1.100 222 K HN 0.150 nan 8.250 nan 0.000 0.434 223 E N 1.493 121.670 120.200 -0.038 0.000 2.414 223 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 223 E C -0.093 176.471 176.600 -0.060 0.000 1.000 223 E CA -0.250 56.114 56.400 -0.060 0.000 0.914 223 E CB 0.770 30.434 29.700 -0.060 0.000 0.948 223 E HN 0.518 nan 8.360 nan 0.000 0.444 224 V N 2.967 122.824 119.914 -0.095 0.000 3.455 224 V HA 0.403 4.522 4.120 -0.000 0.000 0.250 224 V C 0.289 176.300 176.094 -0.139 0.000 1.230 224 V CA 0.650 62.902 62.300 -0.080 0.000 1.105 224 V CB 0.265 32.072 31.823 -0.027 0.000 0.850 224 V HN 0.740 nan 8.190 nan 0.000 0.461 225 A N 0.003 122.672 122.820 -0.251 0.000 2.544 225 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 225 A C -0.800 176.613 177.584 -0.283 0.000 1.055 225 A CA 0.255 52.147 52.037 -0.242 0.000 0.651 225 A CB 1.365 20.209 19.000 -0.260 0.000 1.296 225 A HN 0.595 nan 8.150 nan 0.000 0.431 226 S N -0.723 114.985 115.700 0.014 0.000 2.565 226 S HA 1.037 5.507 4.470 -0.000 0.000 0.269 226 S C -0.554 174.220 174.600 0.290 0.000 1.153 226 S CA -0.026 58.266 58.200 0.153 0.000 0.835 226 S CB 1.262 64.487 63.200 0.043 0.000 1.122 226 S HN 2.704 nan 8.310 nan 0.000 0.462 227 A N 0.754 123.721 122.820 0.245 0.000 2.544 227 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 227 A C -1.797 175.836 177.584 0.081 0.000 1.055 227 A CA -0.882 51.237 52.037 0.136 0.000 0.651 227 A CB 0.944 20.005 19.000 0.102 0.000 1.296 227 A HN 0.826 nan 8.150 nan 0.000 0.431 228 E N 0.874 121.115 120.200 0.069 0.000 2.195 228 E HA 0.529 4.878 4.350 -0.000 0.000 0.271 228 E C -0.202 176.447 176.600 0.082 0.000 0.923 228 E CA -0.608 55.836 56.400 0.073 0.000 0.790 228 E CB 1.833 31.570 29.700 0.061 0.000 1.155 228 E HN 0.802 nan 8.360 nan 0.000 0.402 229 T N 0.598 115.220 114.554 0.114 0.000 2.932 229 T HA 0.032 4.382 4.350 -0.000 0.000 0.312 229 T C 0.385 175.119 174.700 0.056 0.000 1.071 229 T CA -0.748 61.422 62.100 0.117 0.000 1.128 229 T CB 0.267 69.237 68.868 0.170 0.000 0.984 229 T HN 0.512 nan 8.240 nan 0.000 0.549 230 N N 1.420 120.136 118.700 0.026 0.000 2.381 230 N HA 0.247 4.987 4.740 -0.000 0.000 0.289 230 N C 0.823 176.315 175.510 -0.029 0.000 1.288 230 N CA -0.988 52.068 53.050 0.011 0.000 0.960 230 N CB -0.278 38.190 38.487 -0.033 0.000 1.116 230 N HN 0.666 nan 8.380 nan 0.000 0.557 231 F N -3.090 116.766 119.950 -0.157 0.000 2.546 231 F HA 0.271 4.798 4.527 -0.000 0.000 0.298 231 F C 0.963 176.608 175.800 -0.258 0.000 1.120 231 F CA 0.138 57.985 58.000 -0.254 0.000 1.456 231 F CB -0.735 38.049 39.000 -0.359 0.000 1.088 231 F HN 0.270 nan 8.300 nan 0.000 0.572 232 F N 0.984 120.605 119.950 -0.548 0.000 2.765 232 F HA 0.376 4.903 4.527 -0.000 0.000 0.302 232 F C 1.943 177.660 175.800 -0.138 0.000 1.111 232 F CA 0.283 58.067 58.000 -0.360 0.000 1.359 232 F CB 0.143 38.865 39.000 -0.464 0.000 1.097 232 F HN 0.211 nan 8.300 nan 0.000 0.577 233 G N 1.003 109.834 108.800 0.051 0.000 2.153 233 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 233 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 233 G C -0.012 174.947 174.900 0.098 0.000 0.994 233 G CA 0.001 45.166 45.100 0.109 0.000 0.698 233 G HN 0.423 nan 8.290 nan 0.000 0.521 234 E N -0.837 119.376 120.200 0.023 0.000 2.250 234 E HA 0.742 5.091 4.350 -0.000 0.000 0.269 234 E C -0.024 176.538 176.600 -0.063 0.000 1.018 234 E CA -0.596 55.743 56.400 -0.101 0.000 0.873 234 E CB 1.178 30.768 29.700 -0.183 0.000 1.134 234 E HN 0.591 nan 8.360 nan 0.000 0.403 235 F N -1.084 118.767 119.950 -0.165 0.000 2.685 235 F HA 0.699 5.226 4.527 -0.000 0.000 0.315 235 F C -1.305 174.260 175.800 -0.391 0.000 1.126 235 F CA -1.249 56.575 58.000 -0.293 0.000 0.950 235 F CB 1.598 40.385 39.000 -0.354 0.000 1.360 235 F HN 0.264 nan 8.300 nan 0.000 0.469 236 K N 2.031 122.261 120.400 -0.283 0.000 2.606 236 K HA 0.438 4.758 4.320 -0.000 0.000 0.259 236 K C -2.502 173.945 176.600 -0.255 0.000 1.001 236 K CA -0.397 55.701 56.287 -0.315 0.000 0.881 236 K CB 1.144 33.443 32.500 -0.335 0.000 1.288 236 K HN 0.721 nan 8.250 nan 0.000 0.452 237 F N 3.400 123.457 119.950 0.179 0.000 2.313 237 F HA 0.262 4.789 4.527 -0.000 0.000 0.369 237 F C 0.748 176.591 175.800 0.071 0.000 1.109 237 F CA -0.657 57.392 58.000 0.082 0.000 1.132 237 F CB 0.945 39.971 39.000 0.044 0.000 1.291 237 F HN 0.437 nan 8.300 nan 0.000 0.496 238 D N 1.773 122.287 120.400 0.190 0.000 2.549 238 D HA 0.519 5.159 4.640 -0.000 0.000 0.270 238 D C 0.605 176.931 176.300 0.044 0.000 1.181 238 D CA 0.453 54.560 54.000 0.177 0.000 1.070 238 D CB 1.764 42.672 40.800 0.181 0.000 1.154 238 D HN 0.578 nan 8.370 nan 0.000 0.602 239 A N -0.115 122.754 122.820 0.082 0.000 2.847 239 A HA -0.209 4.110 4.320 -0.000 0.000 0.263 239 A C 0.135 177.744 177.584 0.042 0.000 1.391 239 A CA 0.693 52.736 52.037 0.009 0.000 0.866 239 A CB -2.335 16.462 19.000 -0.340 0.000 1.057 239 A HN 0.399 nan 8.150 nan 0.000 0.673 240 L N 1.282 122.537 121.223 0.054 0.000 2.331 240 L HA 0.323 4.662 4.340 -0.000 0.000 0.278 240 L C 0.344 177.280 176.870 0.109 0.000 1.106 240 L CA -0.665 54.195 54.840 0.033 0.000 0.824 240 L CB 0.532 42.515 42.059 -0.126 0.000 1.142 240 L HN 0.301 nan 8.230 nan 0.000 0.443 241 D N 2.083 122.586 120.400 0.173 0.000 2.354 241 D HA 0.149 4.789 4.640 -0.000 0.000 0.247 241 D C -0.043 176.376 176.300 0.199 0.000 1.138 241 D CA -0.450 53.639 54.000 0.149 0.000 0.958 241 D CB 0.633 41.506 40.800 0.121 0.000 1.144 241 D HN 0.391 nan 8.370 nan 0.000 0.458 242 N N -0.126 118.647 118.700 0.122 0.000 2.381 242 N HA 0.396 5.136 4.740 -0.000 0.000 0.241 242 N C 0.651 176.208 175.510 0.078 0.000 1.279 242 N CA 0.408 53.525 53.050 0.111 0.000 0.896 242 N CB 0.862 39.379 38.487 0.050 0.000 1.118 242 N HN 0.654 nan 8.380 nan 0.000 0.438 243 G N -0.422 108.406 108.800 0.048 0.000 2.359 243 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.314 243 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.314 243 G C -1.617 173.173 174.900 -0.183 0.000 1.364 243 G CA -0.858 44.160 45.100 -0.136 0.000 0.978 243 G HN 0.541 nan 8.290 nan 0.000 0.615 244 E N -0.212 119.831 120.200 -0.263 0.000 2.200 244 E HA 0.639 4.988 4.350 -0.000 0.000 0.283 244 E C -0.843 175.571 176.600 -0.311 0.000 1.015 244 E CA -0.560 55.747 56.400 -0.155 0.000 0.819 244 E CB 0.664 30.312 29.700 -0.087 0.000 1.081 244 E HN 0.410 nan 8.360 nan 0.000 0.397 245 Y N 1.180 121.481 120.300 0.001 0.000 2.659 245 Y HA 0.467 5.017 4.550 -0.000 0.000 0.333 245 Y C 0.050 175.948 175.900 -0.003 0.000 1.064 245 Y CA -0.862 57.233 58.100 -0.008 0.000 1.141 245 Y CB 2.308 40.766 38.460 -0.003 0.000 1.316 245 Y HN 0.300 nan 8.280 nan 0.000 0.509 246 T N 1.356 116.011 114.554 0.168 0.000 2.879 246 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 246 T C -1.398 173.341 174.700 0.065 0.000 0.993 246 T CA -0.643 61.508 62.100 0.084 0.000 0.975 246 T CB 1.194 70.079 68.868 0.029 0.000 0.981 246 T HN 0.301 nan 8.240 nan 0.000 0.439 247 V N 3.790 123.753 119.914 0.081 0.000 2.384 247 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 247 V C -0.074 176.060 176.094 0.066 0.000 1.020 247 V CA -0.736 61.611 62.300 0.078 0.000 0.850 247 V CB 1.426 33.356 31.823 0.178 0.000 0.987 247 V HN 0.837 nan 8.190 nan 0.000 0.436 248 E N 5.385 125.599 120.200 0.024 0.000 2.158 248 E HA 0.636 4.986 4.350 -0.000 0.000 0.271 248 E C -1.157 175.468 176.600 0.041 0.000 0.911 248 E CA -0.518 55.902 56.400 0.033 0.000 0.767 248 E CB 2.607 32.309 29.700 0.003 0.000 1.120 248 E HN 0.543 nan 8.360 nan 0.000 0.405 249 I N 1.980 122.610 120.570 0.099 0.000 2.509 249 I HA 0.328 4.497 4.170 -0.000 0.000 0.293 249 I C -0.558 175.606 176.117 0.078 0.000 1.020 249 I CA -0.686 60.667 61.300 0.089 0.000 1.088 249 I CB 1.812 39.895 38.000 0.139 0.000 1.267 249 I HN 0.430 nan 8.210 nan 0.000 0.430 250 D N 5.459 125.890 120.400 0.052 0.000 2.863 250 D HA 0.694 5.334 4.640 -0.000 0.000 0.245 250 D C -1.648 174.670 176.300 0.030 0.000 1.211 250 D CA -0.322 53.699 54.000 0.035 0.000 0.888 250 D CB 2.425 43.245 40.800 0.034 0.000 1.483 250 D HN 0.698 nan 8.370 nan 0.000 0.533 251 A N 3.366 126.164 122.820 -0.035 0.000 2.500 251 A HA 0.491 4.811 4.320 -0.000 0.000 0.288 251 A C -0.461 176.984 177.584 -0.231 0.000 1.045 251 A CA -0.505 51.465 52.037 -0.111 0.000 0.830 251 A CB 0.820 19.647 19.000 -0.288 0.000 1.337 251 A HN 0.585 nan 8.150 nan 0.000 0.400 252 D N 1.511 121.857 120.400 -0.090 0.000 2.739 252 D HA -0.049 4.591 4.640 -0.000 0.000 0.240 252 D C 1.351 177.621 176.300 -0.050 0.000 1.114 252 D CA 2.908 56.866 54.000 -0.070 0.000 0.695 252 D CB -0.910 39.772 40.800 -0.196 0.000 1.078 252 D HN 2.297 nan 8.370 nan 0.000 0.434 253 G N -0.718 108.071 108.800 -0.018 0.000 2.270 253 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.268 253 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.268 253 G C 0.525 175.414 174.900 -0.018 0.000 0.982 253 G CA 0.991 46.084 45.100 -0.010 0.000 0.628 253 G HN 0.522 nan 8.290 nan 0.000 0.544 254 K N 1.026 121.401 120.400 -0.043 0.000 2.144 254 K HA 0.593 4.913 4.320 -0.000 0.000 0.270 254 K C 0.483 177.079 176.600 -0.008 0.000 1.005 254 K CA 0.257 56.524 56.287 -0.033 0.000 0.932 254 K CB 1.336 33.794 32.500 -0.069 0.000 1.021 254 K HN 0.429 nan 8.250 nan 0.000 0.462 255 S N 1.286 117.004 115.700 0.030 0.000 2.671 255 S HA 0.623 5.092 4.470 -0.000 0.000 0.299 255 S C -1.427 173.266 174.600 0.155 0.000 1.116 255 S CA -0.852 57.387 58.200 0.066 0.000 0.912 255 S CB 1.201 64.423 63.200 0.038 0.000 1.130 255 S HN 0.669 nan 8.310 nan 0.000 0.501 256 Y N 0.171 120.470 120.300 -0.002 0.000 2.521 256 Y HA 0.517 5.067 4.550 -0.000 0.000 0.326 256 Y C -1.315 174.597 175.900 0.020 0.000 1.176 256 Y CA 0.009 58.116 58.100 0.012 0.000 1.079 256 Y CB 1.321 39.794 38.460 0.022 0.000 1.341 256 Y HN 1.332 nan 8.280 nan 0.000 0.456 257 S N 3.516 118.929 115.700 -0.478 0.000 2.570 257 S HA 0.810 5.279 4.470 -0.000 0.000 0.270 257 S C -1.923 172.444 174.600 -0.389 0.000 1.149 257 S CA -0.628 57.422 58.200 -0.250 0.000 0.837 257 S CB 2.709 65.834 63.200 -0.124 0.000 1.124 257 S HN 0.758 nan 8.310 nan 0.000 0.465 258 D N -0.009 120.322 120.400 -0.115 0.000 2.648 258 D HA 0.527 5.167 4.640 -0.000 0.000 0.244 258 D C -1.109 175.209 176.300 0.030 0.000 1.244 258 D CA -0.119 53.848 54.000 -0.056 0.000 0.772 258 D CB 2.038 42.854 40.800 0.026 0.000 1.379 258 D HN 0.847 nan 8.370 nan 0.000 0.428 259 T N -0.957 113.616 114.554 0.031 0.000 2.837 259 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 259 T C -0.598 174.154 174.700 0.086 0.000 0.984 259 T CA -0.698 61.435 62.100 0.054 0.000 1.049 259 T CB 1.289 70.173 68.868 0.027 0.000 0.947 259 T HN 0.289 nan 8.240 nan 0.000 0.472 260 V N 4.034 124.023 119.914 0.124 0.000 2.525 260 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 260 V C -0.795 175.399 176.094 0.167 0.000 1.034 260 V CA -0.723 61.661 62.300 0.139 0.000 0.863 260 V CB 1.779 33.700 31.823 0.163 0.000 0.999 260 V HN 0.964 nan 8.190 nan 0.000 0.423 261 V N 8.021 128.003 119.914 0.114 0.000 2.432 261 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 261 V C -0.032 176.130 176.094 0.113 0.000 1.043 261 V CA -0.491 61.872 62.300 0.106 0.000 0.925 261 V CB 1.454 33.308 31.823 0.051 0.000 0.985 261 V HN 0.637 nan 8.190 nan 0.000 0.466 262 I N 4.279 124.948 120.570 0.165 0.000 2.328 262 I HA 0.378 4.547 4.170 -0.000 0.000 0.287 262 I C -0.299 175.865 176.117 0.080 0.000 1.012 262 I CA -0.155 61.223 61.300 0.130 0.000 1.195 262 I CB 1.178 39.315 38.000 0.228 0.000 1.350 262 I HN 0.675 nan 8.210 nan 0.000 0.464 263 D N 6.134 126.550 120.400 0.027 0.000 2.513 263 D HA 0.235 4.874 4.640 -0.000 0.000 0.295 263 D C -0.233 176.059 176.300 -0.014 0.000 1.202 263 D CA -0.095 53.911 54.000 0.010 0.000 0.849 263 D CB 0.310 41.112 40.800 0.004 0.000 1.116 263 D HN 0.429 nan 8.370 nan 0.000 0.502 264 D N 1.229 121.618 120.400 -0.019 0.000 2.981 264 D HA -0.190 4.450 4.640 -0.000 0.000 0.223 264 D C -0.400 175.853 176.300 -0.079 0.000 1.151 264 D CA 0.945 54.917 54.000 -0.046 0.000 0.827 264 D CB -0.599 40.176 40.800 -0.042 0.000 1.101 264 D HN 0.528 nan 8.370 nan 0.000 0.426 265 K N -0.446 119.900 120.400 -0.090 0.000 2.527 265 K HA 0.479 4.799 4.320 -0.000 0.000 0.260 265 K C -0.759 175.718 176.600 -0.207 0.000 0.937 265 K CA -0.600 55.605 56.287 -0.137 0.000 0.826 265 K CB 2.118 34.558 32.500 -0.100 0.000 1.359 265 K HN -0.189 nan 8.250 nan 0.000 0.434 266 S N 1.110 116.598 115.700 -0.353 0.000 2.541 266 S HA 0.467 4.937 4.470 -0.000 0.000 0.283 266 S C -0.429 173.943 174.600 -0.380 0.000 1.196 266 S CA -0.797 57.030 58.200 -0.622 0.000 1.062 266 S CB 1.286 63.590 63.200 -1.493 0.000 1.009 266 S HN 0.270 nan 8.310 nan 0.000 0.502 267 V N 2.224 121.988 119.914 -0.251 0.000 2.628 267 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 267 V C -0.588 175.487 176.094 -0.033 0.000 1.045 267 V CA -0.835 61.408 62.300 -0.095 0.000 0.905 267 V CB 1.987 33.797 31.823 -0.021 0.000 0.997 267 V HN 0.859 nan 8.190 nan 0.000 0.436 268 D N 2.835 123.211 120.400 -0.040 0.000 2.461 268 D HA 0.383 5.023 4.640 -0.000 0.000 0.240 268 D C 0.747 177.012 176.300 -0.058 0.000 1.094 268 D CA -0.339 53.624 54.000 -0.062 0.000 0.868 268 D CB 1.217 41.957 40.800 -0.100 0.000 1.062 268 D HN 0.404 nan 8.370 nan 0.000 0.530 269 L N 3.071 124.275 121.223 -0.033 0.000 2.456 269 L HA 0.192 4.532 4.340 -0.000 0.000 0.224 269 L C 1.620 178.471 176.870 -0.032 0.000 1.148 269 L CA 0.604 55.455 54.840 0.017 0.000 0.825 269 L CB -1.072 41.052 42.059 0.108 0.000 0.937 269 L HN 0.729 nan 8.230 nan 0.000 0.450 270 G N -0.056 108.666 108.800 -0.130 0.000 2.584 270 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.229 270 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.229 270 G C -0.317 174.484 174.900 -0.164 0.000 1.320 270 G CA -0.549 44.416 45.100 -0.224 0.000 0.891 270 G HN 0.059 nan 8.290 nan 0.000 0.573 271 F N 0.449 120.360 119.950 -0.066 0.000 2.445 271 F HA 0.525 5.052 4.527 -0.000 0.000 0.359 271 F C 1.157 176.905 175.800 -0.087 0.000 1.101 271 F CA -0.403 57.556 58.000 -0.069 0.000 1.177 271 F CB 0.754 39.723 39.000 -0.052 0.000 1.110 271 F HN 0.212 nan 8.300 nan 0.000 0.522 272 I N 5.392 126.015 120.570 0.089 0.000 2.337 272 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 272 I C -0.435 175.590 176.117 -0.153 0.000 1.041 272 I CA -0.560 60.646 61.300 -0.158 0.000 1.199 272 I CB 0.745 38.548 38.000 -0.330 0.000 1.370 272 I HN 0.470 nan 8.210 nan 0.000 0.470 273 K N 7.360 127.687 120.400 -0.121 0.000 2.276 273 K HA 0.588 4.908 4.320 -0.000 0.000 0.285 273 K C -0.672 175.866 176.600 -0.104 0.000 1.062 273 K CA -0.240 55.991 56.287 -0.094 0.000 0.918 273 K CB 1.290 33.762 32.500 -0.046 0.000 1.055 273 K HN 0.486 nan 8.250 nan 0.000 0.477 274 L N 0.000 121.158 121.223 -0.108 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 274 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502