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 3hpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.524 176.600 -0.126 0.000 1.382 1 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 1 E CB 0.000 29.548 29.700 -0.253 0.000 0.812 2 V N 2.512 122.308 119.914 -0.198 0.000 2.347 2 V HA 0.256 4.376 4.120 0.001 0.000 0.280 2 V C -0.015 176.065 176.094 -0.023 0.000 1.021 2 V CA -0.761 61.402 62.300 -0.228 0.000 0.847 2 V CB 1.469 32.953 31.823 -0.565 0.000 0.990 2 V HN 0.454 nan 8.190 nan 0.000 0.444 3 V N 6.867 126.816 119.914 0.057 0.000 2.461 3 V HA 0.276 4.396 4.120 0.001 0.000 0.275 3 V C 0.869 177.071 176.094 0.180 0.000 1.047 3 V CA -0.028 62.367 62.300 0.157 0.000 0.955 3 V CB 1.361 33.249 31.823 0.109 0.000 0.988 3 V HN 0.751 nan 8.190 nan 0.000 0.471 4 L N 4.465 125.837 121.223 0.250 0.000 2.425 4 L HA 0.366 4.706 4.340 0.001 0.000 0.215 4 L C 0.106 177.080 176.870 0.174 0.000 1.065 4 L CA 0.678 55.650 54.840 0.221 0.000 0.842 4 L CB 0.379 42.618 42.059 0.299 0.000 1.033 4 L HN 0.463 nan 8.230 nan 0.000 0.474 5 L N -0.538 120.820 121.223 0.225 0.000 2.482 5 L HA 0.537 4.877 4.340 0.001 0.000 0.263 5 L C -2.003 175.040 176.870 0.289 0.000 0.957 5 L CA -0.179 54.805 54.840 0.240 0.000 0.836 5 L CB 2.084 44.287 42.059 0.240 0.000 1.324 5 L HN -0.192 nan 8.230 nan 0.000 0.406 6 D N 2.780 123.353 120.400 0.287 0.000 2.328 6 D HA 0.145 4.786 4.640 0.001 0.000 0.243 6 D C 0.315 176.790 176.300 0.291 0.000 1.324 6 D CA -0.324 53.841 54.000 0.275 0.000 0.966 6 D CB 0.544 41.451 40.800 0.178 0.000 1.324 6 D HN 0.396 nan 8.370 nan 0.000 0.549 7 F N 3.697 123.783 119.950 0.228 0.000 2.095 7 F HA -0.102 4.426 4.527 0.001 0.000 0.298 7 F C 1.924 177.756 175.800 0.053 0.000 1.104 7 F CA 2.133 60.216 58.000 0.138 0.000 1.232 7 F CB 0.018 39.065 39.000 0.077 0.000 0.987 7 F HN 0.397 nan 8.300 nan 0.000 0.475 8 A N 0.472 123.311 122.820 0.032 0.000 2.121 8 A HA 0.288 4.608 4.320 0.001 0.000 0.218 8 A C 1.562 179.093 177.584 -0.089 0.000 1.154 8 A CA 0.775 52.764 52.037 -0.081 0.000 0.679 8 A CB -1.462 17.596 19.000 0.097 0.000 0.795 8 A HN 0.485 nan 8.150 nan 0.000 0.458 9 A N -0.840 121.957 122.820 -0.038 0.000 2.259 9 A HA 0.600 4.920 4.320 0.001 0.000 0.278 9 A C 0.983 178.530 177.584 -0.061 0.000 1.107 9 A CA 0.080 52.103 52.037 -0.022 0.000 0.828 9 A CB -0.012 19.003 19.000 0.024 0.000 1.111 9 A HN 1.241 nan 8.150 nan 0.000 0.498 10 A N -0.346 122.454 122.820 -0.033 0.000 3.004 10 A HA 0.459 4.779 4.320 0.001 0.000 0.254 10 A C 1.114 178.664 177.584 -0.057 0.000 1.857 10 A CA 0.750 52.763 52.037 -0.041 0.000 1.460 10 A CB -1.655 17.337 19.000 -0.014 0.000 0.963 10 A HN 2.409 nan 8.150 nan 0.000 0.624 11 G N -1.647 107.086 108.800 -0.112 0.000 2.731 11 G HA2 0.015 3.976 3.960 0.001 0.000 0.219 11 G HA3 0.015 3.976 3.960 0.001 0.000 0.219 11 G C 0.875 175.726 174.900 -0.081 0.000 0.989 11 G CA 0.148 45.181 45.100 -0.111 0.000 0.871 11 G HN 1.091 nan 8.290 nan 0.000 0.591 12 G N 1.201 109.931 108.800 -0.116 0.000 2.534 12 G HA2 0.086 4.046 3.960 0.001 0.000 0.217 12 G HA3 0.086 4.046 3.960 0.001 0.000 0.217 12 G C 1.378 176.245 174.900 -0.055 0.000 1.128 12 G CA 1.464 46.568 45.100 0.006 0.000 0.784 12 G HN 0.636 nan 8.290 nan 0.000 0.542 13 E N 0.199 120.140 120.200 -0.431 0.000 2.482 13 E HA 0.018 4.368 4.350 0.001 0.000 0.196 13 E C 0.407 176.898 176.600 -0.182 0.000 1.047 13 E CA -0.067 56.027 56.400 -0.510 0.000 0.869 13 E CB -0.166 28.927 29.700 -1.012 0.000 0.836 13 E HN 0.127 nan 8.360 nan 0.000 0.520 14 L N 0.764 121.969 121.223 -0.030 0.000 2.399 14 L HA 0.425 4.766 4.340 0.001 0.000 0.266 14 L C 1.503 178.595 176.870 0.370 0.000 1.114 14 L CA 1.010 55.920 54.840 0.118 0.000 0.804 14 L CB 0.414 42.511 42.059 0.064 0.000 1.146 14 L HN 0.349 nan 8.230 nan 0.000 0.451 15 G N 0.652 109.665 108.800 0.356 0.000 2.132 15 G HA2 -0.230 3.730 3.960 0.001 0.000 0.234 15 G HA3 -0.230 3.730 3.960 0.001 0.000 0.234 15 G C -0.572 174.606 174.900 0.462 0.000 0.989 15 G CA -0.333 44.982 45.100 0.358 0.000 0.676 15 G HN 0.420 nan 8.290 nan 0.000 0.522 16 W N -0.249 121.147 121.300 0.160 0.000 2.438 16 W HA 0.766 5.426 4.660 0.001 0.000 0.324 16 W C 0.363 176.917 176.519 0.059 0.000 1.119 16 W CA -1.395 56.005 57.345 0.091 0.000 1.221 16 W CB 0.959 30.418 29.460 -0.002 0.000 1.253 16 W HN 0.216 nan 8.180 nan 0.000 0.555 17 L N 3.513 124.834 121.223 0.164 0.000 2.309 17 L HA 0.707 5.047 4.340 0.001 0.000 0.282 17 L C 0.245 177.130 176.870 0.026 0.000 1.036 17 L CA -0.249 54.637 54.840 0.077 0.000 0.806 17 L CB 1.127 43.172 42.059 -0.023 0.000 1.220 17 L HN 0.523 nan 8.230 nan 0.000 0.429 18 T N 0.269 114.911 114.554 0.147 0.000 2.807 18 T HA 0.482 4.833 4.350 0.001 0.000 0.279 18 T C -0.877 173.984 174.700 0.268 0.000 0.993 18 T CA -0.603 61.614 62.100 0.195 0.000 0.970 18 T CB 1.162 70.223 68.868 0.323 0.000 0.950 18 T HN 0.752 nan 8.240 nan 0.000 0.441 19 H N 2.940 122.075 119.070 0.109 0.000 2.877 19 H HA 0.558 5.115 4.556 0.001 0.000 0.347 19 H C -3.039 172.430 175.328 0.235 0.000 1.042 19 H CA -1.560 54.572 56.048 0.141 0.000 1.276 19 H CB 2.180 31.976 29.762 0.056 0.000 1.681 19 H HN 0.441 nan 8.280 nan 0.000 0.521 20 P HA 0.062 nan 4.420 nan 0.000 0.274 20 P C -1.304 176.022 177.300 0.043 0.000 1.246 20 P CA -0.186 62.737 63.100 -0.295 0.000 0.795 20 P CB 0.601 32.159 31.700 -0.237 0.000 1.006 21 Y N 0.242 120.547 120.300 0.008 0.000 2.342 21 Y HA 0.514 5.064 4.550 0.001 0.000 0.334 21 Y C 1.298 177.224 175.900 0.043 0.000 1.067 21 Y CA 1.297 59.435 58.100 0.062 0.000 1.128 21 Y CB 0.935 39.448 38.460 0.087 0.000 1.200 21 Y HN 0.763 nan 8.280 nan 0.000 0.464 22 G N 4.547 112.850 108.800 -0.829 0.000 2.612 22 G HA2 -0.242 3.718 3.960 0.001 0.000 0.200 22 G HA3 -0.242 3.718 3.960 0.001 0.000 0.200 22 G C 0.700 175.410 174.900 -0.317 0.000 1.053 22 G CA 0.336 45.058 45.100 -0.630 0.000 0.707 22 G HN 0.587 nan 8.290 nan 0.000 0.497 23 K N 0.497 120.776 120.400 -0.202 0.000 2.467 23 K HA 0.534 4.855 4.320 0.001 0.000 0.231 23 K C 2.152 178.676 176.600 -0.127 0.000 1.065 23 K CA 0.394 56.596 56.287 -0.141 0.000 1.004 23 K CB -0.833 31.602 32.500 -0.109 0.000 1.309 23 K HN 0.574 nan 8.250 nan 0.000 0.462 24 G N 1.936 110.670 108.800 -0.110 0.000 3.706 24 G HA2 -0.276 3.685 3.960 0.001 0.000 0.909 24 G HA3 -0.276 3.685 3.960 0.001 0.000 0.909 24 G C -0.461 174.390 174.900 -0.082 0.000 0.900 24 G CA 0.685 45.708 45.100 -0.128 0.000 0.743 24 G HN 0.352 nan 8.290 nan 0.000 1.337 25 W N 0.143 121.433 121.300 -0.015 0.000 2.193 25 W HA 0.461 5.122 4.660 0.000 0.000 0.338 25 W C 0.184 176.782 176.519 0.132 0.000 1.310 25 W CA 0.314 57.688 57.345 0.048 0.000 1.243 25 W CB 0.531 30.005 29.460 0.024 0.000 1.165 25 W HN 0.274 nan 8.180 nan 0.000 0.566 26 D N 2.534 123.203 120.400 0.449 0.000 2.970 26 D HA 0.151 4.791 4.640 0.001 0.000 0.230 26 D C -1.771 174.585 176.300 0.093 0.000 1.276 26 D CA -0.809 53.333 54.000 0.237 0.000 0.910 26 D CB 1.666 42.515 40.800 0.081 0.000 1.590 26 D HN 0.157 nan 8.370 nan 0.000 0.551 27 L N 4.168 125.328 121.223 -0.104 0.000 2.313 27 L HA 0.459 4.799 4.340 0.001 0.000 0.282 27 L C -0.634 176.163 176.870 -0.122 0.000 1.092 27 L CA 0.378 54.952 54.840 -0.444 0.000 0.831 27 L CB 0.235 42.004 42.059 -0.483 0.000 1.159 27 L HN 0.390 nan 8.230 nan 0.000 0.442 28 M N 4.893 124.441 119.600 -0.085 0.000 2.530 28 M HA 0.403 4.883 4.480 0.001 0.000 0.307 28 M C -0.890 175.350 176.300 -0.100 0.000 1.161 28 M CA -0.569 54.702 55.300 -0.049 0.000 0.903 28 M CB 2.162 34.739 32.600 -0.038 0.000 1.711 28 M HN 0.522 nan 8.290 nan 0.000 0.451 29 Q N 2.473 122.151 119.800 -0.203 0.000 2.368 29 Q HA 0.359 4.700 4.340 0.001 0.000 0.263 29 Q C -1.388 174.448 176.000 -0.273 0.000 1.009 29 Q CA -0.507 55.023 55.803 -0.454 0.000 0.818 29 Q CB 1.247 29.617 28.738 -0.614 0.000 1.239 29 Q HN 0.619 nan 8.270 nan 0.000 0.464 30 N N 3.428 121.986 118.700 -0.237 0.000 2.476 30 N HA 0.544 5.284 4.740 0.001 0.000 0.275 30 N C -0.713 174.697 175.510 -0.166 0.000 1.190 30 N CA -0.176 52.785 53.050 -0.149 0.000 0.977 30 N CB 1.100 39.538 38.487 -0.082 0.000 1.200 30 N HN 0.554 nan 8.380 nan 0.000 0.515 31 I N 1.082 121.587 120.570 -0.110 0.000 2.466 31 I HA 0.364 4.534 4.170 0.001 0.000 0.289 31 I C -0.783 175.298 176.117 -0.060 0.000 1.026 31 I CA -0.656 60.587 61.300 -0.094 0.000 1.078 31 I CB 1.788 39.737 38.000 -0.084 0.000 1.249 31 I HN 0.207 nan 8.210 nan 0.000 0.429 32 M N 6.546 126.115 119.600 -0.051 0.000 2.213 32 M HA 0.438 4.918 4.480 0.001 0.000 0.286 32 M C -0.438 175.845 176.300 -0.029 0.000 1.008 32 M CA -0.162 55.117 55.300 -0.034 0.000 0.937 32 M CB 1.031 33.614 32.600 -0.028 0.000 1.600 32 M HN 0.498 nan 8.290 nan 0.000 0.450 33 N N 3.738 122.424 118.700 -0.023 0.000 2.714 33 N HA -0.220 4.520 4.740 0.001 0.000 0.252 33 N C -0.653 174.844 175.510 -0.021 0.000 1.014 33 N CA 1.304 54.342 53.050 -0.019 0.000 0.735 33 N CB -0.915 37.562 38.487 -0.016 0.000 0.924 33 N HN 0.948 nan 8.380 nan 0.000 0.540 34 D N -2.538 117.847 120.400 -0.025 0.000 2.978 34 D HA -0.188 4.453 4.640 0.001 0.000 0.205 34 D C -0.042 176.241 176.300 -0.029 0.000 1.093 34 D CA 1.180 55.164 54.000 -0.026 0.000 1.006 34 D CB -0.468 40.322 40.800 -0.018 0.000 1.116 34 D HN 0.423 nan 8.370 nan 0.000 0.419 35 M N 0.698 120.279 119.600 -0.032 0.000 2.108 35 M HA 0.290 4.770 4.480 0.001 0.000 0.354 35 M C -2.153 174.111 176.300 -0.060 0.000 1.229 35 M CA -1.971 53.309 55.300 -0.033 0.000 1.081 35 M CB 0.410 32.996 32.600 -0.024 0.000 1.606 35 M HN -0.197 nan 8.290 nan 0.000 0.467 36 P HA 0.211 nan 4.420 nan 0.000 0.271 36 P C -0.648 176.557 177.300 -0.158 0.000 1.226 36 P CA -0.022 62.980 63.100 -0.164 0.000 0.765 36 P CB 0.721 32.343 31.700 -0.131 0.000 0.835 37 I N 4.345 124.777 120.570 -0.229 0.000 2.420 37 I HA 0.336 4.506 4.170 0.001 0.000 0.282 37 I C -1.183 174.813 176.117 -0.201 0.000 1.019 37 I CA -1.151 60.067 61.300 -0.137 0.000 1.130 37 I CB 0.674 38.641 38.000 -0.055 0.000 1.262 37 I HN 0.154 nan 8.210 nan 0.000 0.454 38 Y N 7.685 127.920 120.300 -0.109 0.000 2.335 38 Y HA 0.620 5.170 4.550 0.001 0.000 0.323 38 Y C 0.519 176.480 175.900 0.102 0.000 1.224 38 Y CA -0.391 57.647 58.100 -0.103 0.000 1.241 38 Y CB 1.628 39.908 38.460 -0.300 0.000 1.235 38 Y HN 0.561 nan 8.280 nan 0.000 0.492 39 M N 0.946 120.726 119.600 0.298 0.000 2.471 39 M HA 0.474 4.954 4.480 0.001 0.000 0.284 39 M C -2.454 173.843 176.300 -0.005 0.000 1.203 39 M CA -0.914 54.525 55.300 0.231 0.000 0.915 39 M CB 2.086 34.765 32.600 0.131 0.000 1.734 39 M HN 0.544 nan 8.290 nan 0.000 0.485 40 Y N 0.888 121.128 120.300 -0.100 0.000 2.326 40 Y HA 0.636 5.187 4.550 0.001 0.000 0.337 40 Y C 0.153 176.165 175.900 0.187 0.000 1.023 40 Y CA 0.272 58.347 58.100 -0.041 0.000 1.143 40 Y CB 1.857 40.107 38.460 -0.350 0.000 1.183 40 Y HN 0.822 nan 8.280 nan 0.000 0.485 41 S N 3.020 118.949 115.700 0.382 0.000 2.549 41 S HA 0.823 5.293 4.470 0.001 0.000 0.280 41 S C -1.870 172.740 174.600 0.018 0.000 1.109 41 S CA -0.610 57.700 58.200 0.183 0.000 0.905 41 S CB 1.516 64.766 63.200 0.083 0.000 1.081 41 S HN 0.503 nan 8.310 nan 0.000 0.477 42 V N 3.265 123.032 119.914 -0.245 0.000 3.000 42 V HA 0.679 4.800 4.120 0.001 0.000 0.300 42 V C -1.269 174.647 176.094 -0.296 0.000 1.251 42 V CA -0.402 61.662 62.300 -0.394 0.000 0.972 42 V CB 1.777 33.072 31.823 -0.879 0.000 1.065 42 V HN 1.061 nan 8.190 nan 0.000 0.431 43 c N 5.740 124.209 118.600 -0.218 0.000 3.235 43 c HA 0.434 5.004 4.570 0.001 0.000 0.198 43 c C 0.240 174.209 174.090 -0.201 0.000 1.527 43 c CA -0.566 55.667 56.329 -0.160 0.000 1.167 43 c CB -1.291 41.193 42.510 -0.043 0.000 1.938 43 c HN 0.914 nan 8.230 nan 0.000 0.593 44 N N 1.084 119.645 118.700 -0.233 0.000 3.298 44 N HA 0.126 4.867 4.740 0.001 0.000 0.292 44 N C 1.295 176.660 175.510 -0.242 0.000 1.271 44 N CA -0.169 52.752 53.050 -0.215 0.000 1.184 44 N CB 0.871 39.245 38.487 -0.188 0.000 1.452 44 N HN 0.619 nan 8.380 nan 0.000 0.534 45 V N -1.651 118.058 119.914 -0.341 0.000 3.406 45 V HA 0.101 4.221 4.120 0.001 0.000 0.263 45 V C 1.433 177.330 176.094 -0.327 0.000 1.172 45 V CA 0.709 62.763 62.300 -0.411 0.000 1.140 45 V CB -0.066 31.282 31.823 -0.791 0.000 0.784 45 V HN 0.489 nan 8.190 nan 0.000 0.467 46 M N 1.715 121.155 119.600 -0.266 0.000 2.428 46 M HA 0.344 4.825 4.480 0.001 0.000 0.239 46 M C 0.534 176.764 176.300 -0.116 0.000 1.121 46 M CA 0.385 55.580 55.300 -0.175 0.000 1.019 46 M CB -0.171 32.344 32.600 -0.141 0.000 1.485 46 M HN 0.679 nan 8.290 nan 0.000 0.484 47 S N -0.847 114.783 115.700 -0.116 0.000 2.536 47 S HA 0.808 5.278 4.470 0.001 0.000 0.287 47 S C 0.194 174.747 174.600 -0.078 0.000 1.101 47 S CA -0.839 57.311 58.200 -0.083 0.000 0.950 47 S CB 2.200 65.355 63.200 -0.074 0.000 1.056 47 S HN 0.277 nan 8.310 nan 0.000 0.481 48 G N 0.047 108.814 108.800 -0.056 0.000 2.553 48 G HA2 0.451 4.412 3.960 0.001 0.000 0.278 48 G HA3 0.451 4.412 3.960 0.001 0.000 0.278 48 G C -0.423 174.454 174.900 -0.038 0.000 1.349 48 G CA -0.448 44.626 45.100 -0.045 0.000 1.037 48 G HN 0.866 nan 8.290 nan 0.000 0.508 49 D N -1.116 119.270 120.400 -0.024 0.000 2.837 49 D HA -0.108 4.532 4.640 0.001 0.000 0.230 49 D C 0.116 176.408 176.300 -0.014 0.000 1.152 49 D CA 0.889 54.883 54.000 -0.010 0.000 0.736 49 D CB -0.558 40.239 40.800 -0.005 0.000 1.084 49 D HN 0.262 nan 8.370 nan 0.000 0.429 50 Q N 0.563 120.342 119.800 -0.035 0.000 2.313 50 Q HA 0.311 4.651 4.340 0.001 0.000 0.266 50 Q C 0.163 176.149 176.000 -0.024 0.000 0.989 50 Q CA 0.553 56.324 55.803 -0.053 0.000 0.890 50 Q CB 1.148 29.825 28.738 -0.101 0.000 1.200 50 Q HN 0.137 nan 8.270 nan 0.000 0.396 51 D N 2.571 122.974 120.400 0.004 0.000 2.714 51 D HA 0.159 4.799 4.640 0.001 0.000 0.264 51 D C -1.141 175.236 176.300 0.128 0.000 1.231 51 D CA -0.328 53.721 54.000 0.081 0.000 0.802 51 D CB 0.154 41.067 40.800 0.189 0.000 1.319 51 D HN 0.263 nan 8.370 nan 0.000 0.528 52 N N 1.462 120.145 118.700 -0.029 0.000 2.430 52 N HA 0.381 5.121 4.740 0.001 0.000 0.292 52 N C -0.799 174.821 175.510 0.183 0.000 1.051 52 N CA -0.208 52.892 53.050 0.084 0.000 0.917 52 N CB 1.134 39.553 38.487 -0.113 0.000 1.164 52 N HN 0.214 nan 8.380 nan 0.000 0.484 53 W N 1.482 122.951 121.300 0.281 0.000 2.702 53 W HA 0.510 5.170 4.660 0.001 0.000 0.331 53 W C -0.498 175.952 176.519 -0.116 0.000 1.049 53 W CA -0.739 56.652 57.345 0.077 0.000 1.230 53 W CB 1.255 30.627 29.460 -0.148 0.000 1.408 53 W HN 0.229 nan 8.180 nan 0.000 0.492 54 L N 4.560 125.670 121.223 -0.188 0.000 2.372 54 L HA 0.593 4.934 4.340 0.001 0.000 0.274 54 L C -0.716 176.032 176.870 -0.203 0.000 0.988 54 L CA -0.939 53.649 54.840 -0.420 0.000 0.833 54 L CB 1.143 42.518 42.059 -1.141 0.000 1.236 54 L HN 0.450 nan 8.230 nan 0.000 0.410 55 R N 2.894 123.240 120.500 -0.256 0.000 2.534 55 R HA 0.534 4.874 4.340 0.001 0.000 0.301 55 R C -0.383 175.739 176.300 -0.296 0.000 0.961 55 R CA -0.161 55.791 56.100 -0.246 0.000 0.871 55 R CB 1.458 31.506 30.300 -0.421 0.000 1.170 55 R HN 0.868 nan 8.270 nan 0.000 0.446 56 T N 1.153 115.411 114.554 -0.494 0.000 2.734 56 T HA 0.029 4.380 4.350 0.001 0.000 0.314 56 T C 0.714 175.191 174.700 -0.371 0.000 1.057 56 T CA -0.692 60.773 62.100 -1.059 0.000 1.047 56 T CB 0.359 68.752 68.868 -0.791 0.000 0.991 56 T HN 0.718 nan 8.240 nan 0.000 0.540 57 N N -0.171 118.289 118.700 -0.400 0.000 2.340 57 N HA -0.088 4.652 4.740 0.001 0.000 0.236 57 N C -0.350 175.148 175.510 -0.020 0.000 1.296 57 N CA -0.518 52.516 53.050 -0.028 0.000 0.896 57 N CB 0.087 38.575 38.487 0.002 0.000 1.127 57 N HN 0.795 nan 8.380 nan 0.000 0.442 58 W N 1.246 122.392 121.300 -0.257 0.000 2.295 58 W HA 0.179 4.839 4.660 0.001 0.000 0.335 58 W C -0.824 175.308 176.519 -0.645 0.000 1.351 58 W CA -0.427 56.486 57.345 -0.719 0.000 1.273 58 W CB -0.113 29.012 29.460 -0.559 0.000 1.214 58 W HN 0.214 nan 8.180 nan 0.000 0.563 59 V N 8.602 127.833 119.914 -1.138 0.000 2.487 59 V HA 0.193 4.314 4.120 0.001 0.000 0.298 59 V C -0.473 174.792 176.094 -1.381 0.000 1.028 59 V CA -1.312 60.318 62.300 -1.117 0.000 0.860 59 V CB 0.741 31.812 31.823 -1.252 0.000 0.991 59 V HN 0.234 nan 8.190 nan 0.000 0.427 60 Y N 3.106 122.880 120.300 -0.876 0.000 2.411 60 Y HA 0.184 4.734 4.550 0.001 0.000 0.333 60 Y C 1.555 177.266 175.900 -0.314 0.000 1.186 60 Y CA 0.256 57.953 58.100 -0.673 0.000 1.381 60 Y CB 0.655 38.845 38.460 -0.451 0.000 1.273 60 Y HN 0.580 nan 8.280 nan 0.000 0.546 61 R N 1.961 122.453 120.500 -0.013 0.000 2.093 61 R HA 0.082 4.423 4.340 0.001 0.000 0.224 61 R C 1.506 177.803 176.300 -0.004 0.000 1.101 61 R CA 1.026 57.181 56.100 0.091 0.000 0.979 61 R CB -0.473 29.864 30.300 0.062 0.000 0.877 61 R HN 1.099 nan 8.270 nan 0.000 0.441 62 G N 1.130 109.930 108.800 -0.001 0.000 2.622 62 G HA2 -0.445 3.515 3.960 0.001 0.000 0.307 62 G HA3 -0.445 3.515 3.960 0.001 0.000 0.307 62 G C 0.327 175.178 174.900 -0.081 0.000 1.226 62 G CA 0.723 45.806 45.100 -0.028 0.000 0.997 62 G HN 0.633 nan 8.290 nan 0.000 0.551 63 E N 0.975 121.100 120.200 -0.125 0.000 2.476 63 E HA 0.579 4.929 4.350 0.001 0.000 0.196 63 E C 1.081 177.484 176.600 -0.329 0.000 1.029 63 E CA 0.416 56.729 56.400 -0.145 0.000 0.896 63 E CB 0.258 29.934 29.700 -0.039 0.000 1.012 63 E HN 1.128 nan 8.360 nan 0.000 0.475 64 A N 1.454 123.884 122.820 -0.650 0.000 2.520 64 A HA 0.024 4.344 4.320 0.001 0.000 0.245 64 A C 0.582 177.931 177.584 -0.392 0.000 1.072 64 A CA 0.018 51.528 52.037 -0.879 0.000 0.761 64 A CB 0.452 18.879 19.000 -0.955 0.000 1.004 64 A HN 0.352 nan 8.150 nan 0.000 0.499 65 E N 0.837 120.867 120.200 -0.283 0.000 2.228 65 E HA 0.105 4.456 4.350 0.001 0.000 0.197 65 E C 0.779 177.243 176.600 -0.227 0.000 0.909 65 E CA 0.147 56.432 56.400 -0.193 0.000 0.911 65 E CB 0.349 29.978 29.700 -0.119 0.000 0.887 65 E HN 0.678 nan 8.360 nan 0.000 0.481 66 R N 1.652 122.016 120.500 -0.226 0.000 2.393 66 R HA 0.362 4.702 4.340 0.001 0.000 0.315 66 R C -0.826 175.231 176.300 -0.405 0.000 0.952 66 R CA -0.353 55.536 56.100 -0.350 0.000 0.842 66 R CB 0.697 30.784 30.300 -0.355 0.000 1.163 66 R HN 0.081 nan 8.270 nan 0.000 0.450 67 I N 0.430 120.697 120.570 -0.505 0.000 2.577 67 I HA 0.543 4.713 4.170 0.001 0.000 0.305 67 I C -1.161 174.564 176.117 -0.652 0.000 0.986 67 I CA -0.806 60.255 61.300 -0.399 0.000 1.189 67 I CB 1.273 39.065 38.000 -0.347 0.000 1.355 67 I HN 0.346 nan 8.210 nan 0.000 0.476 68 F N 4.656 124.344 119.950 -0.437 0.000 2.480 68 F HA 0.639 5.167 4.527 0.001 0.000 0.329 68 F C -0.067 175.520 175.800 -0.356 0.000 1.091 68 F CA -0.596 57.091 58.000 -0.522 0.000 0.972 68 F CB 1.834 40.269 39.000 -0.943 0.000 1.150 68 F HN 0.275 nan 8.300 nan 0.000 0.467 69 I N 2.355 122.949 120.570 0.040 0.000 2.439 69 I HA 0.258 4.428 4.170 0.001 0.000 0.283 69 I C -0.682 175.585 176.117 0.249 0.000 1.023 69 I CA -0.488 60.903 61.300 0.152 0.000 1.100 69 I CB 1.721 39.782 38.000 0.101 0.000 1.238 69 I HN 0.581 nan 8.210 nan 0.000 0.445 70 E N 7.786 128.187 120.200 0.335 0.000 2.133 70 E HA 0.562 4.912 4.350 0.001 0.000 0.274 70 E C -1.530 175.273 176.600 0.339 0.000 0.930 70 E CA -0.597 56.005 56.400 0.335 0.000 0.770 70 E CB 1.331 31.243 29.700 0.355 0.000 1.104 70 E HN 0.549 nan 8.360 nan 0.000 0.403 71 L N 4.391 125.829 121.223 0.359 0.000 2.341 71 L HA 0.527 4.868 4.340 0.001 0.000 0.278 71 L C -0.258 176.899 176.870 0.477 0.000 1.005 71 L CA -0.846 54.251 54.840 0.428 0.000 0.818 71 L CB 1.744 44.103 42.059 0.500 0.000 1.259 71 L HN 0.358 nan 8.230 nan 0.000 0.418 72 K N 4.388 125.035 120.400 0.413 0.000 2.345 72 K HA 0.748 5.068 4.320 0.001 0.000 0.255 72 K C -1.258 175.573 176.600 0.385 0.000 0.934 72 K CA -0.533 55.939 56.287 0.308 0.000 0.801 72 K CB 2.305 34.910 32.500 0.175 0.000 1.137 72 K HN 0.464 nan 8.250 nan 0.000 0.424 73 F N -1.751 118.283 119.950 0.140 0.000 2.719 73 F HA 0.465 4.992 4.527 0.001 0.000 0.309 73 F C -0.851 175.025 175.800 0.126 0.000 1.138 73 F CA -1.091 56.987 58.000 0.129 0.000 0.943 73 F CB 1.289 40.404 39.000 0.191 0.000 1.304 73 F HN 0.383 nan 8.300 nan 0.000 0.445 74 T N -0.281 114.406 114.554 0.222 0.000 2.885 74 T HA 0.819 5.169 4.350 0.001 0.000 0.285 74 T C -1.425 173.452 174.700 0.295 0.000 1.019 74 T CA -0.849 61.335 62.100 0.139 0.000 1.010 74 T CB 1.739 70.664 68.868 0.094 0.000 1.022 74 T HN 0.780 nan 8.240 nan 0.000 0.466 75 V N 2.492 122.555 119.914 0.249 0.000 2.483 75 V HA 0.518 4.638 4.120 0.001 0.000 0.297 75 V C 0.268 176.489 176.094 0.213 0.000 1.027 75 V CA -1.061 61.407 62.300 0.279 0.000 0.855 75 V CB 1.539 33.573 31.823 0.351 0.000 0.995 75 V HN 1.001 nan 8.190 nan 0.000 0.424 76 R N 2.678 123.328 120.500 0.249 0.000 2.389 76 R HA 0.191 4.531 4.340 0.001 0.000 0.295 76 R C -0.025 176.417 176.300 0.237 0.000 1.075 76 R CA -0.462 55.799 56.100 0.268 0.000 1.005 76 R CB 0.522 31.016 30.300 0.322 0.000 0.987 76 R HN 0.822 nan 8.270 nan 0.000 0.452 77 D N 3.056 123.554 120.400 0.162 0.000 2.531 77 D HA -0.094 4.546 4.640 0.001 0.000 0.239 77 D C 0.538 176.956 176.300 0.196 0.000 1.144 77 D CA 0.112 54.193 54.000 0.136 0.000 0.869 77 D CB 0.661 41.506 40.800 0.075 0.000 1.160 77 D HN 0.517 nan 8.370 nan 0.000 0.484 78 c N 3.174 121.914 118.600 0.233 0.000 2.419 78 c HA -0.115 4.456 4.570 0.001 0.000 0.281 78 c C 1.896 176.160 174.090 0.289 0.000 1.336 78 c CA 0.629 57.151 56.329 0.323 0.000 1.770 78 c CB -1.380 41.242 42.510 0.187 0.000 1.929 78 c HN 0.728 nan 8.230 nan 0.000 0.509 79 N N 0.825 119.614 118.700 0.149 0.000 2.571 79 N HA -0.077 4.664 4.740 0.001 0.000 0.189 79 N C 1.374 176.906 175.510 0.037 0.000 1.154 79 N CA 0.844 53.950 53.050 0.094 0.000 0.907 79 N CB -0.031 38.492 38.487 0.060 0.000 0.977 79 N HN 0.630 nan 8.380 nan 0.000 0.449 80 S N -0.245 115.426 115.700 -0.049 0.000 2.605 80 S HA 0.129 4.599 4.470 0.001 0.000 0.217 80 S C -0.007 174.336 174.600 -0.428 0.000 0.958 80 S CA -0.450 57.612 58.200 -0.229 0.000 0.919 80 S CB -0.331 62.706 63.200 -0.272 0.000 0.780 80 S HN 0.079 nan 8.310 nan 0.000 0.507 81 F N 3.100 123.058 119.950 0.013 0.000 2.303 81 F HA 0.490 5.017 4.527 0.001 0.000 0.368 81 F C -2.304 173.494 175.800 -0.004 0.000 1.105 81 F CA -2.435 55.562 58.000 -0.005 0.000 1.153 81 F CB 0.290 39.285 39.000 -0.008 0.000 1.362 81 F HN 0.021 nan 8.300 nan 0.000 0.511 82 P HA 0.060 nan 4.420 nan 0.000 0.267 82 P C 1.017 178.357 177.300 0.066 0.000 1.195 82 P CA 0.994 64.127 63.100 0.055 0.000 0.773 82 P CB 0.631 32.349 31.700 0.029 0.000 0.837 83 G N 0.389 109.217 108.800 0.046 0.000 2.302 83 G HA2 -0.157 3.804 3.960 0.001 0.000 0.263 83 G HA3 -0.157 3.804 3.960 0.001 0.000 0.263 83 G C 0.747 175.671 174.900 0.041 0.000 0.995 83 G CA 0.702 45.824 45.100 0.038 0.000 0.622 83 G HN 1.067 nan 8.290 nan 0.000 0.538 84 G N -1.093 107.743 108.800 0.059 0.000 2.911 84 G HA2 0.499 4.459 3.960 0.001 0.000 0.103 84 G HA3 0.499 4.459 3.960 0.001 0.000 0.103 84 G C 1.006 175.939 174.900 0.054 0.000 2.154 84 G CA 1.867 46.996 45.100 0.048 0.000 1.076 84 G HN 2.246 nan 8.290 nan 0.000 0.296 85 A N -0.168 122.668 122.820 0.025 0.000 2.251 85 A HA 0.114 4.434 4.320 0.001 0.000 0.283 85 A C 1.720 179.295 177.584 -0.016 0.000 1.415 85 A CA 1.845 53.868 52.037 -0.023 0.000 0.742 85 A CB -1.889 17.075 19.000 -0.060 0.000 1.151 85 A HN 2.276 nan 8.150 nan 0.000 0.354 86 S N -0.050 115.641 115.700 -0.015 0.000 2.453 86 S HA -0.015 4.456 4.470 0.001 0.000 0.231 86 S C 1.608 176.199 174.600 -0.015 0.000 1.005 86 S CA 1.205 59.401 58.200 -0.006 0.000 0.949 86 S CB -0.367 62.831 63.200 -0.003 0.000 0.774 86 S HN 2.114 nan 8.310 nan 0.000 0.510 87 S N -0.218 115.459 115.700 -0.038 0.000 2.556 87 S HA 0.223 4.693 4.470 0.001 0.000 0.216 87 S C 0.664 175.228 174.600 -0.059 0.000 0.970 87 S CA -0.300 57.874 58.200 -0.044 0.000 0.912 87 S CB -1.070 62.097 63.200 -0.054 0.000 0.790 87 S HN 0.598 nan 8.310 nan 0.000 0.504 88 c N 3.237 121.798 118.600 -0.066 0.000 2.644 88 c HA 0.531 5.102 4.570 0.001 0.000 0.417 88 c C 0.110 174.193 174.090 -0.012 0.000 1.304 88 c CA -0.316 55.968 56.329 -0.075 0.000 2.035 88 c CB -0.264 42.196 42.510 -0.084 0.000 2.673 88 c HN 0.422 nan 8.230 nan 0.000 0.602 89 K N 3.717 124.115 120.400 -0.002 0.000 2.340 89 K HA 0.373 4.694 4.320 0.001 0.000 0.244 89 K C -0.086 176.559 176.600 0.076 0.000 0.973 89 K CA -0.406 55.901 56.287 0.035 0.000 0.828 89 K CB 1.533 34.048 32.500 0.026 0.000 1.226 89 K HN 0.713 nan 8.250 nan 0.000 0.437 90 E N 0.674 120.931 120.200 0.095 0.000 2.685 90 E HA 0.084 4.435 4.350 0.001 0.000 0.208 90 E C -0.413 176.282 176.600 0.158 0.000 0.996 90 E CA -0.114 56.369 56.400 0.138 0.000 1.054 90 E CB 0.993 30.771 29.700 0.130 0.000 1.075 90 E HN 0.675 nan 8.360 nan 0.000 0.460 91 T N -1.731 112.905 114.554 0.137 0.000 2.841 91 T HA 0.690 5.040 4.350 0.001 0.000 0.296 91 T C -0.626 174.185 174.700 0.185 0.000 1.166 91 T CA -0.977 61.183 62.100 0.101 0.000 1.007 91 T CB 1.432 70.306 68.868 0.010 0.000 1.253 91 T HN 0.113 nan 8.240 nan 0.000 0.511 92 F N -1.023 118.928 119.950 0.001 0.000 2.664 92 F HA 0.813 5.341 4.527 0.001 0.000 0.317 92 F C -1.154 174.666 175.800 0.034 0.000 1.108 92 F CA -1.306 56.709 58.000 0.025 0.000 0.957 92 F CB 1.227 40.280 39.000 0.089 0.000 1.365 92 F HN 0.461 nan 8.300 nan 0.000 0.475 93 N N 1.391 120.205 118.700 0.190 0.000 2.405 93 N HA 0.518 5.258 4.740 0.001 0.000 0.299 93 N C -1.799 173.838 175.510 0.211 0.000 1.075 93 N CA -0.491 52.626 53.050 0.112 0.000 0.884 93 N CB 2.356 40.989 38.487 0.244 0.000 1.194 93 N HN 0.758 nan 8.380 nan 0.000 0.491 94 L N 2.617 123.866 121.223 0.044 0.000 2.296 94 L HA 0.516 4.857 4.340 0.001 0.000 0.286 94 L C -1.543 175.330 176.870 0.005 0.000 1.023 94 L CA -0.328 54.520 54.840 0.014 0.000 0.812 94 L CB 0.316 42.350 42.059 -0.042 0.000 1.223 94 L HN 0.407 nan 8.230 nan 0.000 0.421 95 Y N 4.327 124.663 120.300 0.060 0.000 2.605 95 Y HA 0.666 5.217 4.550 0.001 0.000 0.343 95 Y C -0.758 175.417 175.900 0.458 0.000 1.036 95 Y CA -0.468 57.821 58.100 0.316 0.000 1.065 95 Y CB 1.979 40.735 38.460 0.493 0.000 1.288 95 Y HN 0.621 nan 8.280 nan 0.000 0.481 96 Y N -0.756 119.838 120.300 0.489 0.000 2.638 96 Y HA 0.958 5.509 4.550 0.001 0.000 0.335 96 Y C -1.778 174.144 175.900 0.036 0.000 1.155 96 Y CA -1.649 56.660 58.100 0.349 0.000 1.046 96 Y CB 1.443 39.981 38.460 0.131 0.000 1.303 96 Y HN 0.722 nan 8.280 nan 0.000 0.460 97 A N 1.740 124.312 122.820 -0.413 0.000 2.488 97 A HA 0.567 4.887 4.320 0.001 0.000 0.298 97 A C -1.540 175.997 177.584 -0.077 0.000 1.044 97 A CA -0.885 50.740 52.037 -0.687 0.000 0.693 97 A CB 1.634 19.833 19.000 -1.336 0.000 1.272 97 A HN 0.804 nan 8.150 nan 0.000 0.402 98 E N 0.646 120.816 120.200 -0.050 0.000 2.283 98 E HA 0.650 5.000 4.350 0.001 0.000 0.271 98 E C -0.108 176.593 176.600 0.168 0.000 1.031 98 E CA -0.227 56.270 56.400 0.163 0.000 0.868 98 E CB 1.632 31.403 29.700 0.119 0.000 1.094 98 E HN 0.857 nan 8.360 nan 0.000 0.401 99 S N 0.746 116.593 115.700 0.246 0.000 2.567 99 S HA 0.174 4.644 4.470 0.001 0.000 0.270 99 S C -0.576 174.138 174.600 0.189 0.000 1.152 99 S CA -0.855 57.430 58.200 0.142 0.000 0.835 99 S CB 1.319 64.529 63.200 0.018 0.000 1.115 99 S HN 0.387 nan 8.310 nan 0.000 0.459 100 D N 0.888 121.326 120.400 0.064 0.000 2.349 100 D HA 0.243 4.883 4.640 0.001 0.000 0.215 100 D C 0.622 176.962 176.300 0.067 0.000 1.016 100 D CA 0.752 54.821 54.000 0.115 0.000 0.870 100 D CB -0.037 40.790 40.800 0.045 0.000 0.917 100 D HN 0.638 nan 8.370 nan 0.000 0.524 101 L N -2.289 118.782 121.223 -0.254 0.000 2.424 101 L HA 0.558 4.898 4.340 0.001 0.000 0.258 101 L C -0.765 175.327 176.870 -1.296 0.000 0.995 101 L CA -1.204 53.260 54.840 -0.627 0.000 0.821 101 L CB 2.206 44.002 42.059 -0.438 0.000 1.383 101 L HN -0.434 nan 8.230 nan 0.000 0.410 102 D N 0.480 119.985 120.400 -1.491 0.000 2.343 102 D HA 0.149 4.789 4.640 0.001 0.000 0.255 102 D C 0.241 176.172 176.300 -0.616 0.000 1.187 102 D CA 0.320 53.544 54.000 -1.294 0.000 0.875 102 D CB 0.709 41.042 40.800 -0.779 0.000 1.136 102 D HN 0.535 nan 8.370 nan 0.000 0.469 103 Y N 3.063 123.183 120.300 -0.300 0.000 2.561 103 Y HA 0.101 4.651 4.550 0.001 0.000 0.291 103 Y C 2.089 177.906 175.900 -0.138 0.000 1.141 103 Y CA 0.815 58.794 58.100 -0.201 0.000 1.303 103 Y CB -0.217 38.102 38.460 -0.235 0.000 1.015 103 Y HN 0.722 nan 8.280 nan 0.000 0.547 104 G N 0.366 109.187 108.800 0.035 0.000 2.591 104 G HA2 -0.440 3.520 3.960 0.001 0.000 0.298 104 G HA3 -0.440 3.520 3.960 0.001 0.000 0.298 104 G C 1.143 176.076 174.900 0.056 0.000 1.195 104 G CA 1.141 46.265 45.100 0.041 0.000 0.989 104 G HN 0.429 nan 8.290 nan 0.000 0.551 105 T N -1.314 113.258 114.554 0.030 0.000 3.107 105 T HA 0.244 4.595 4.350 0.001 0.000 0.249 105 T C 0.852 175.546 174.700 -0.010 0.000 1.096 105 T CA 1.017 63.126 62.100 0.015 0.000 1.012 105 T CB -0.122 68.752 68.868 0.009 0.000 0.977 105 T HN 0.707 nan 8.240 nan 0.000 0.527 106 N N 1.023 119.715 118.700 -0.015 0.000 2.605 106 N HA 0.193 4.934 4.740 0.001 0.000 0.258 106 N C -1.159 174.235 175.510 -0.194 0.000 1.156 106 N CA -0.584 52.419 53.050 -0.078 0.000 1.008 106 N CB -0.027 38.439 38.487 -0.035 0.000 1.354 106 N HN 0.342 nan 8.380 nan 0.000 0.509 107 F N 3.007 122.738 119.950 -0.364 0.000 2.408 107 F HA 0.311 4.839 4.527 0.001 0.000 0.344 107 F C -0.648 174.837 175.800 -0.525 0.000 1.112 107 F CA -0.446 57.271 58.000 -0.472 0.000 1.096 107 F CB 1.021 39.751 39.000 -0.450 0.000 1.129 107 F HN 0.312 nan 8.300 nan 0.000 0.486 108 Q N 6.371 125.317 119.800 -1.424 0.000 2.290 108 Q HA 0.208 4.549 4.340 0.001 0.000 0.269 108 Q C 0.415 175.570 176.000 -1.408 0.000 1.016 108 Q CA -0.820 54.227 55.803 -1.259 0.000 0.754 108 Q CB 2.273 30.594 28.738 -0.695 0.000 1.247 108 Q HN 0.790 nan 8.270 nan 0.000 0.451 109 K N 1.059 120.532 120.400 -1.545 0.000 2.107 109 K HA -0.219 4.101 4.320 0.001 0.000 0.211 109 K C 1.660 177.904 176.600 -0.593 0.000 1.049 109 K CA 1.620 57.141 56.287 -1.276 0.000 0.927 109 K CB 0.101 32.036 32.500 -0.941 0.000 0.714 109 K HN 0.390 nan 8.250 nan 0.000 0.452 110 R N 0.532 120.775 120.500 -0.428 0.000 2.235 110 R HA 0.004 4.344 4.340 0.001 0.000 0.213 110 R C 1.901 178.106 176.300 -0.158 0.000 1.059 110 R CA 0.638 56.608 56.100 -0.218 0.000 0.997 110 R CB -0.044 30.141 30.300 -0.191 0.000 0.884 110 R HN 0.224 nan 8.270 nan 0.000 0.462 111 L N -0.220 120.878 121.223 -0.209 0.000 2.554 111 L HA 0.075 4.416 4.340 0.001 0.000 0.226 111 L C 0.083 176.811 176.870 -0.236 0.000 1.137 111 L CA 0.126 54.832 54.840 -0.223 0.000 0.863 111 L CB -0.056 41.793 42.059 -0.350 0.000 0.985 111 L HN -0.051 nan 8.230 nan 0.000 0.451 112 F N -0.216 119.598 119.950 -0.226 0.000 2.379 112 F HA 0.289 4.816 4.527 0.001 0.000 0.332 112 F C 0.764 176.646 175.800 0.136 0.000 1.096 112 F CA -0.416 57.558 58.000 -0.043 0.000 1.105 112 F CB 1.356 40.380 39.000 0.040 0.000 1.189 112 F HN -0.319 nan 8.300 nan 0.000 0.515 113 T N 2.907 117.573 114.554 0.185 0.000 2.824 113 T HA 0.225 4.575 4.350 0.001 0.000 0.280 113 T C -0.361 174.402 174.700 0.104 0.000 0.995 113 T CA -0.901 61.263 62.100 0.106 0.000 1.009 113 T CB 1.141 69.925 68.868 -0.140 0.000 0.955 113 T HN 0.405 nan 8.240 nan 0.000 0.452 114 K N 3.133 123.397 120.400 -0.226 0.000 2.350 114 K HA 0.296 4.616 4.320 0.001 0.000 0.279 114 K C 0.548 177.000 176.600 -0.246 0.000 1.027 114 K CA -0.191 55.645 56.287 -0.751 0.000 0.969 114 K CB 0.387 32.476 32.500 -0.685 0.000 0.954 114 K HN 0.536 nan 8.250 nan 0.000 0.474 115 I N 1.517 121.953 120.570 -0.222 0.000 2.512 115 I HA 0.036 4.207 4.170 0.001 0.000 0.247 115 I C 0.299 176.336 176.117 -0.132 0.000 1.094 115 I CA 0.455 61.687 61.300 -0.114 0.000 1.427 115 I CB 0.256 38.194 38.000 -0.102 0.000 1.149 115 I HN 0.678 nan 8.210 nan 0.000 0.438 116 D N -1.370 118.935 120.400 -0.158 0.000 2.728 116 D HA 0.160 4.800 4.640 0.001 0.000 0.249 116 D C -1.049 175.163 176.300 -0.146 0.000 1.225 116 D CA -0.328 53.596 54.000 -0.127 0.000 0.748 116 D CB 1.508 42.250 40.800 -0.096 0.000 1.326 116 D HN -0.205 nan 8.370 nan 0.000 0.426 117 T N 1.854 116.335 114.554 -0.122 0.000 2.901 117 T HA 0.361 4.711 4.350 0.001 0.000 0.301 117 T C 0.221 174.792 174.700 -0.215 0.000 1.012 117 T CA -0.252 61.761 62.100 -0.145 0.000 1.135 117 T CB 0.213 69.030 68.868 -0.085 0.000 0.936 117 T HN 0.152 nan 8.240 nan 0.000 0.539 118 I N 2.730 123.048 120.570 -0.419 0.000 2.354 118 I HA 0.605 4.776 4.170 0.001 0.000 0.292 118 I C 0.222 176.066 176.117 -0.456 0.000 0.989 118 I CA -1.001 59.956 61.300 -0.571 0.000 1.188 118 I CB 0.721 37.992 38.000 -1.214 0.000 1.342 118 I HN 0.680 nan 8.210 nan 0.000 0.457 119 A N 9.095 131.858 122.820 -0.095 0.000 2.393 119 A HA 0.869 5.189 4.320 0.001 0.000 0.306 119 A C -2.715 175.046 177.584 0.294 0.000 1.050 119 A CA -1.313 50.776 52.037 0.086 0.000 0.724 119 A CB 1.758 20.787 19.000 0.048 0.000 1.248 119 A HN 0.470 nan 8.150 nan 0.000 0.424 120 P HA 0.211 nan 4.420 nan 0.000 0.281 120 P C -0.370 177.001 177.300 0.119 0.000 1.252 120 P CA 0.001 63.259 63.100 0.263 0.000 0.778 120 P CB 1.218 33.071 31.700 0.255 0.000 0.895 121 D N 1.264 121.698 120.400 0.057 0.000 2.149 121 D HA -0.109 4.532 4.640 0.001 0.000 0.198 121 D C 0.266 176.577 176.300 0.019 0.000 0.990 121 D CA 1.634 55.653 54.000 0.031 0.000 0.839 121 D CB 0.339 41.144 40.800 0.008 0.000 0.948 121 D HN 0.490 nan 8.370 nan 0.000 0.460 122 E N 0.231 120.429 120.200 -0.003 0.000 2.220 122 E HA 0.273 4.623 4.350 0.001 0.000 0.256 122 E C -0.450 176.153 176.600 0.004 0.000 0.881 122 E CA -0.592 55.805 56.400 -0.006 0.000 0.766 122 E CB 2.294 31.976 29.700 -0.029 0.000 1.187 122 E HN 0.030 nan 8.360 nan 0.000 0.419 123 I N 1.447 122.035 120.570 0.029 0.000 2.720 123 I HA 0.020 4.190 4.170 0.001 0.000 0.287 123 I C 0.487 176.604 176.117 -0.000 0.000 1.090 123 I CA 0.457 61.784 61.300 0.046 0.000 1.384 123 I CB 0.998 39.038 38.000 0.067 0.000 1.420 123 I HN 0.238 nan 8.210 nan 0.000 0.575 124 T N 6.108 120.654 114.554 -0.014 0.000 2.738 124 T HA 0.391 4.742 4.350 0.001 0.000 0.298 124 T C -0.187 174.460 174.700 -0.089 0.000 0.962 124 T CA -0.555 61.466 62.100 -0.131 0.000 0.972 124 T CB 0.454 69.152 68.868 -0.283 0.000 0.928 124 T HN 0.420 nan 8.240 nan 0.000 0.474 125 V N 2.062 121.923 119.914 -0.088 0.000 3.083 125 V HA 0.436 4.556 4.120 0.001 0.000 0.306 125 V C 1.754 177.865 176.094 0.027 0.000 1.077 125 V CA -0.373 61.917 62.300 -0.017 0.000 1.073 125 V CB 1.052 32.864 31.823 -0.018 0.000 1.081 125 V HN 0.767 nan 8.190 nan 0.000 0.474 126 S N 1.590 117.341 115.700 0.085 0.000 2.378 126 S HA -0.247 4.224 4.470 0.001 0.000 0.229 126 S C 2.029 176.728 174.600 0.165 0.000 1.052 126 S CA 2.825 61.111 58.200 0.144 0.000 1.084 126 S CB -0.725 62.495 63.200 0.034 0.000 0.950 126 S HN 1.458 nan 8.310 nan 0.000 0.440 127 S N 0.545 116.277 115.700 0.053 0.000 2.453 127 S HA -0.067 4.403 4.470 0.001 0.000 0.231 127 S C 1.398 175.996 174.600 -0.002 0.000 1.005 127 S CA 1.086 59.301 58.200 0.026 0.000 0.949 127 S CB -0.538 62.653 63.200 -0.015 0.000 0.774 127 S HN 0.477 nan 8.310 nan 0.000 0.510 128 D N 1.442 121.795 120.400 -0.077 0.000 2.149 128 D HA -0.064 4.577 4.640 0.001 0.000 0.198 128 D C 1.383 177.573 176.300 -0.183 0.000 0.990 128 D CA 1.038 54.939 54.000 -0.165 0.000 0.839 128 D CB -0.480 40.147 40.800 -0.288 0.000 0.948 128 D HN 0.506 nan 8.370 nan 0.000 0.460 129 F N 1.174 121.124 119.950 0.000 0.000 2.075 129 F HA -0.094 4.433 4.527 0.001 0.000 0.297 129 F C 2.531 178.331 175.800 -0.000 0.000 1.113 129 F CA 1.034 59.032 58.000 -0.004 0.000 1.218 129 F CB -0.350 38.635 39.000 -0.025 0.000 0.984 129 F HN -0.082 nan 8.300 nan 0.000 0.472 130 E N -0.145 120.161 120.200 0.178 0.000 2.208 130 E HA -0.066 4.284 4.350 0.001 0.000 0.193 130 E C 2.074 178.708 176.600 0.057 0.000 0.988 130 E CA 0.695 57.152 56.400 0.094 0.000 0.828 130 E CB -0.193 29.545 29.700 0.064 0.000 0.763 130 E HN 0.334 nan 8.360 nan 0.000 0.478 131 A N 0.735 123.580 122.820 0.042 0.000 2.235 131 A HA -0.018 4.302 4.320 0.001 0.000 0.208 131 A C 0.417 178.042 177.584 0.068 0.000 1.172 131 A CA 0.051 52.107 52.037 0.031 0.000 0.786 131 A CB -0.021 18.968 19.000 -0.018 0.000 0.804 131 A HN 0.031 nan 8.150 nan 0.000 0.479 132 R N -0.455 120.080 120.500 0.058 0.000 3.416 132 R HA -0.179 4.161 4.340 0.001 0.000 0.263 132 R C -0.072 176.251 176.300 0.039 0.000 1.053 132 R CA 1.096 57.221 56.100 0.042 0.000 0.705 132 R CB -3.086 27.234 30.300 0.033 0.000 1.124 132 R HN 0.788 nan 8.270 nan 0.000 0.444 133 H N -0.840 118.169 119.070 -0.102 0.000 2.528 133 H HA 0.252 4.808 4.556 0.001 0.000 0.256 133 H C -0.329 174.893 175.328 -0.177 0.000 1.204 133 H CA -0.334 55.647 56.048 -0.113 0.000 0.955 133 H CB 0.508 30.210 29.762 -0.099 0.000 1.817 133 H HN -0.090 nan 8.280 nan 0.000 0.579 134 V N 2.093 121.914 119.914 -0.156 0.000 2.655 134 V HA -0.033 4.087 4.120 0.001 0.000 0.300 134 V C 0.404 176.395 176.094 -0.171 0.000 1.044 134 V CA 0.321 62.481 62.300 -0.232 0.000 1.095 134 V CB 0.844 32.556 31.823 -0.184 0.000 0.952 134 V HN 0.378 nan 8.190 nan 0.000 0.485 135 K N 4.372 124.678 120.400 -0.156 0.000 2.253 135 K HA 0.464 4.784 4.320 0.001 0.000 0.277 135 K C -0.725 175.801 176.600 -0.124 0.000 1.053 135 K CA -0.476 55.737 56.287 -0.123 0.000 0.892 135 K CB 1.216 33.663 32.500 -0.088 0.000 1.102 135 K HN 0.464 nan 8.250 nan 0.000 0.469 136 L N 4.095 125.242 121.223 -0.126 0.000 2.265 136 L HA 0.245 4.585 4.340 0.001 0.000 0.288 136 L C -0.669 176.080 176.870 -0.201 0.000 1.058 136 L CA 0.050 54.807 54.840 -0.138 0.000 0.809 136 L CB 0.408 42.416 42.059 -0.085 0.000 1.179 136 L HN 0.555 nan 8.230 nan 0.000 0.429 137 N N 4.021 122.490 118.700 -0.386 0.000 2.473 137 N HA 0.444 5.184 4.740 0.001 0.000 0.291 137 N C -1.242 174.057 175.510 -0.352 0.000 1.083 137 N CA -0.414 52.336 53.050 -0.499 0.000 0.951 137 N CB 2.281 40.164 38.487 -1.006 0.000 1.164 137 N HN 0.333 nan 8.380 nan 0.000 0.480 138 V N 1.826 121.669 119.914 -0.118 0.000 2.444 138 V HA 0.341 4.461 4.120 0.001 0.000 0.294 138 V C -0.312 175.873 176.094 0.152 0.000 1.022 138 V CA -0.622 61.715 62.300 0.061 0.000 0.850 138 V CB 1.829 33.688 31.823 0.060 0.000 0.992 138 V HN 0.521 nan 8.190 nan 0.000 0.426 139 E N 3.033 123.410 120.200 0.294 0.000 2.256 139 E HA 0.493 4.843 4.350 0.001 0.000 0.268 139 E C -1.003 175.745 176.600 0.248 0.000 0.877 139 E CA -0.481 56.089 56.400 0.283 0.000 0.757 139 E CB 3.114 33.048 29.700 0.391 0.000 1.183 139 E HN 0.775 nan 8.360 nan 0.000 0.418 140 E N 2.324 122.638 120.200 0.190 0.000 2.199 140 E HA 0.452 4.803 4.350 0.001 0.000 0.269 140 E C -0.700 175.984 176.600 0.142 0.000 0.899 140 E CA -0.734 55.781 56.400 0.192 0.000 0.772 140 E CB 1.095 30.922 29.700 0.212 0.000 1.155 140 E HN 0.165 nan 8.360 nan 0.000 0.408 141 R N 1.017 121.586 120.500 0.114 0.000 2.867 141 R HA 0.522 4.862 4.340 0.001 0.000 0.268 141 R C -1.043 175.232 176.300 -0.041 0.000 1.014 141 R CA -0.839 55.279 56.100 0.030 0.000 0.946 141 R CB 1.792 32.082 30.300 -0.017 0.000 1.208 141 R HN 0.699 nan 8.270 nan 0.000 0.477 142 S N -0.807 114.796 115.700 -0.163 0.000 2.570 142 S HA 0.815 5.285 4.470 0.001 0.000 0.286 142 S C -0.633 173.720 174.600 -0.412 0.000 1.099 142 S CA -0.683 57.272 58.200 -0.407 0.000 0.913 142 S CB 2.022 64.819 63.200 -0.672 0.000 1.085 142 S HN 0.227 nan 8.310 nan 0.000 0.480 143 V N 0.144 119.743 119.914 -0.526 0.000 2.925 143 V HA 1.010 5.130 4.120 0.001 0.000 0.311 143 V C 0.448 176.247 176.094 -0.491 0.000 1.104 143 V CA 0.087 62.065 62.300 -0.537 0.000 0.954 143 V CB 1.362 32.694 31.823 -0.818 0.000 1.022 143 V HN 1.640 nan 8.190 nan 0.000 0.427 144 G N 2.418 110.999 108.800 -0.366 0.000 2.339 144 G HA2 0.526 4.487 3.960 0.001 0.000 0.302 144 G HA3 0.526 4.487 3.960 0.001 0.000 0.302 144 G C -3.416 171.386 174.900 -0.163 0.000 1.425 144 G CA -0.628 44.311 45.100 -0.268 0.000 0.899 144 G HN 0.679 nan 8.290 nan 0.000 0.619 145 P HA 0.525 nan 4.420 nan 0.000 0.280 145 P C -0.163 177.070 177.300 -0.112 0.000 1.244 145 P CA -0.371 62.653 63.100 -0.126 0.000 0.784 145 P CB 1.086 32.734 31.700 -0.085 0.000 0.913 146 L N 2.319 123.452 121.223 -0.150 0.000 2.371 146 L HA 0.306 4.646 4.340 0.001 0.000 0.272 146 L C 1.499 178.330 176.870 -0.065 0.000 1.124 146 L CA -0.057 54.717 54.840 -0.109 0.000 0.816 146 L CB 1.007 42.952 42.059 -0.191 0.000 1.129 146 L HN 0.582 nan 8.230 nan 0.000 0.448 147 T N -2.667 111.876 114.554 -0.019 0.000 2.993 147 T HA 0.218 4.569 4.350 0.001 0.000 0.260 147 T C 0.825 175.535 174.700 0.015 0.000 0.939 147 T CA -0.546 61.548 62.100 -0.010 0.000 0.886 147 T CB 0.370 69.233 68.868 -0.007 0.000 1.209 147 T HN 0.300 nan 8.240 nan 0.000 0.518 148 R N 1.494 122.021 120.500 0.045 0.000 2.541 148 R HA 0.477 4.818 4.340 0.001 0.000 0.263 148 R C 1.310 177.661 176.300 0.085 0.000 1.112 148 R CA -0.560 55.585 56.100 0.075 0.000 1.170 148 R CB 0.669 31.036 30.300 0.112 0.000 1.167 148 R HN 0.137 nan 8.270 nan 0.000 0.582 149 K N -0.215 120.254 120.400 0.115 0.000 2.097 149 K HA -0.059 4.261 4.320 0.001 0.000 0.206 149 K C 0.810 177.387 176.600 -0.039 0.000 1.049 149 K CA 1.570 57.916 56.287 0.098 0.000 0.933 149 K CB 0.105 32.724 32.500 0.199 0.000 0.717 149 K HN 0.691 nan 8.250 nan 0.000 0.442 150 G N -0.994 107.821 108.800 0.026 0.000 2.749 150 G HA2 0.523 4.484 3.960 0.001 0.000 0.300 150 G HA3 0.523 4.484 3.960 0.001 0.000 0.300 150 G C -1.516 173.485 174.900 0.168 0.000 1.352 150 G CA -0.682 44.237 45.100 -0.302 0.000 0.789 150 G HN 0.214 nan 8.290 nan 0.000 0.509 151 F N -2.304 117.544 119.950 -0.171 0.000 2.744 151 F HA 0.775 5.303 4.527 0.001 0.000 0.311 151 F C -2.415 173.318 175.800 -0.111 0.000 1.144 151 F CA -1.966 56.038 58.000 0.008 0.000 0.938 151 F CB 1.038 40.068 39.000 0.050 0.000 1.292 151 F HN 0.526 nan 8.300 nan 0.000 0.444 152 Y N 1.595 122.149 120.300 0.425 0.000 2.536 152 Y HA 0.761 5.311 4.550 0.001 0.000 0.347 152 Y C -1.033 175.159 175.900 0.486 0.000 1.000 152 Y CA -1.164 57.143 58.100 0.345 0.000 1.051 152 Y CB 2.055 40.761 38.460 0.411 0.000 1.259 152 Y HN 0.646 nan 8.280 nan 0.000 0.468 153 L N 1.936 123.449 121.223 0.484 0.000 2.334 153 L HA 0.909 5.249 4.340 0.001 0.000 0.273 153 L C -0.567 176.402 176.870 0.166 0.000 1.013 153 L CA -0.588 54.442 54.840 0.316 0.000 0.816 153 L CB 1.809 43.952 42.059 0.139 0.000 1.278 153 L HN 0.788 nan 8.230 nan 0.000 0.431 154 A N 2.102 124.923 122.820 0.001 0.000 2.572 154 A HA 0.843 5.164 4.320 0.001 0.000 0.295 154 A C -1.812 175.529 177.584 -0.405 0.000 1.072 154 A CA -0.404 51.551 52.037 -0.137 0.000 0.691 154 A CB 1.096 20.069 19.000 -0.045 0.000 1.291 154 A HN 0.365 nan 8.150 nan 0.000 0.404 155 F N 0.745 120.659 119.950 -0.060 0.000 2.477 155 F HA 0.519 5.047 4.527 0.001 0.000 0.335 155 F C 0.337 175.994 175.800 -0.239 0.000 1.130 155 F CA -0.290 57.648 58.000 -0.104 0.000 0.948 155 F CB 2.235 41.031 39.000 -0.339 0.000 1.154 155 F HN 0.640 nan 8.300 nan 0.000 0.439 156 Q N 3.076 122.748 119.800 -0.214 0.000 2.340 156 Q HA 0.223 4.563 4.340 0.001 0.000 0.259 156 Q C -1.310 174.695 176.000 0.009 0.000 0.964 156 Q CA -0.690 54.734 55.803 -0.631 0.000 0.900 156 Q CB 1.378 29.364 28.738 -1.254 0.000 1.228 156 Q HN 0.743 nan 8.270 nan 0.000 0.449 157 D N 3.689 124.131 120.400 0.071 0.000 2.264 157 D HA 0.151 4.792 4.640 0.001 0.000 0.250 157 D C 0.619 176.840 176.300 -0.133 0.000 1.113 157 D CA -0.364 53.588 54.000 -0.081 0.000 0.871 157 D CB 0.720 41.191 40.800 -0.547 0.000 1.167 157 D HN 0.656 nan 8.370 nan 0.000 0.447 158 I N 0.627 121.157 120.570 -0.068 0.000 4.025 158 I HA 0.540 4.711 4.170 0.001 0.000 0.336 158 I C 0.950 177.028 176.117 -0.065 0.000 1.390 158 I CA -0.474 60.796 61.300 -0.049 0.000 1.099 158 I CB 0.358 38.358 38.000 -0.000 0.000 1.049 158 I HN 0.537 nan 8.210 nan 0.000 0.394 159 G N 1.384 110.119 108.800 -0.109 0.000 2.188 159 G HA2 0.146 4.107 3.960 0.001 0.000 0.112 159 G HA3 0.146 4.107 3.960 0.001 0.000 0.112 159 G C -0.028 174.803 174.900 -0.114 0.000 1.048 159 G CA -0.256 44.769 45.100 -0.124 0.000 0.720 159 G HN 0.715 nan 8.290 nan 0.000 0.487 160 A N -0.958 121.801 122.820 -0.103 0.000 2.261 160 A HA 0.781 5.101 4.320 0.001 0.000 0.323 160 A C 0.545 178.076 177.584 -0.088 0.000 1.107 160 A CA -0.051 51.960 52.037 -0.043 0.000 0.883 160 A CB 1.494 20.526 19.000 0.053 0.000 1.251 160 A HN 1.414 nan 8.150 nan 0.000 0.502 161 c N 1.981 120.596 118.600 0.024 0.000 2.170 161 c HA 0.615 5.185 4.570 0.001 0.000 0.339 161 c C -0.541 173.603 174.090 0.089 0.000 1.056 161 c CA -0.328 56.036 56.329 0.059 0.000 1.535 161 c CB -2.094 40.575 42.510 0.266 0.000 1.785 161 c HN 0.518 nan 8.230 nan 0.000 0.440 162 V N 4.700 124.601 119.914 -0.021 0.000 2.513 162 V HA 0.774 4.895 4.120 0.001 0.000 0.299 162 V C 0.383 176.501 176.094 0.039 0.000 1.035 162 V CA -0.462 61.854 62.300 0.026 0.000 0.889 162 V CB 1.561 33.301 31.823 -0.137 0.000 0.988 162 V HN 0.855 nan 8.190 nan 0.000 0.440 163 A N 4.702 127.602 122.820 0.133 0.000 2.267 163 A HA 0.729 5.049 4.320 0.001 0.000 0.315 163 A C -0.839 176.835 177.584 0.150 0.000 1.297 163 A CA -0.468 51.650 52.037 0.136 0.000 0.865 163 A CB 0.666 19.744 19.000 0.130 0.000 1.165 163 A HN 0.822 nan 8.150 nan 0.000 0.513 164 L N 4.129 125.403 121.223 0.085 0.000 2.295 164 L HA 0.250 4.590 4.340 0.001 0.000 0.288 164 L C 0.313 177.165 176.870 -0.030 0.000 1.079 164 L CA -0.080 54.736 54.840 -0.040 0.000 0.830 164 L CB 0.375 42.216 42.059 -0.364 0.000 1.200 164 L HN 0.652 nan 8.230 nan 0.000 0.438 165 L N 2.483 123.769 121.223 0.105 0.000 2.477 165 L HA 0.305 4.645 4.340 0.001 0.000 0.220 165 L C 0.633 177.679 176.870 0.295 0.000 1.106 165 L CA 0.632 55.584 54.840 0.188 0.000 0.851 165 L CB -0.593 41.561 42.059 0.158 0.000 0.994 165 L HN 0.721 nan 8.230 nan 0.000 0.462 166 S N -0.844 114.991 115.700 0.225 0.000 2.548 166 S HA 0.600 5.070 4.470 0.001 0.000 0.278 166 S C -1.394 173.359 174.600 0.254 0.000 1.150 166 S CA -0.407 57.986 58.200 0.321 0.000 0.907 166 S CB 1.719 65.072 63.200 0.255 0.000 1.108 166 S HN -0.223 nan 8.310 nan 0.000 0.459 167 V N 4.983 125.101 119.914 0.341 0.000 2.509 167 V HA 0.583 4.703 4.120 0.001 0.000 0.289 167 V C -0.294 176.055 176.094 0.424 0.000 1.026 167 V CA -0.618 61.908 62.300 0.377 0.000 0.872 167 V CB 1.494 33.578 31.823 0.436 0.000 1.017 167 V HN 0.827 nan 8.190 nan 0.000 0.436 168 R N 3.417 124.146 120.500 0.382 0.000 2.513 168 R HA 0.837 5.177 4.340 0.001 0.000 0.301 168 R C -1.771 174.784 176.300 0.424 0.000 0.968 168 R CA -0.393 55.931 56.100 0.372 0.000 0.872 168 R CB 2.121 32.609 30.300 0.313 0.000 1.177 168 R HN 0.511 nan 8.270 nan 0.000 0.444 169 V N 5.974 126.136 119.914 0.412 0.000 2.487 169 V HA 0.533 4.654 4.120 0.001 0.000 0.298 169 V C -1.128 175.223 176.094 0.430 0.000 1.028 169 V CA -0.678 61.845 62.300 0.371 0.000 0.860 169 V CB 1.198 33.232 31.823 0.351 0.000 0.991 169 V HN 0.809 nan 8.190 nan 0.000 0.427 170 Y N 3.960 124.423 120.300 0.272 0.000 2.670 170 Y HA 0.862 5.413 4.550 0.001 0.000 0.334 170 Y C -1.188 174.932 175.900 0.366 0.000 1.185 170 Y CA -1.737 56.509 58.100 0.244 0.000 1.053 170 Y CB 1.536 40.075 38.460 0.132 0.000 1.298 170 Y HN 0.667 nan 8.280 nan 0.000 0.459 171 Y N -0.827 119.648 120.300 0.292 0.000 2.634 171 Y HA 0.749 5.300 4.550 0.001 0.000 0.340 171 Y C -1.454 174.638 175.900 0.321 0.000 1.058 171 Y CA -1.970 56.283 58.100 0.255 0.000 1.081 171 Y CB 1.801 40.334 38.460 0.122 0.000 1.295 171 Y HN 0.543 nan 8.280 nan 0.000 0.487 172 K N 2.466 123.108 120.400 0.403 0.000 2.263 172 K HA 0.316 4.636 4.320 0.001 0.000 0.272 172 K C -1.151 175.564 176.600 0.193 0.000 1.033 172 K CA -0.811 55.599 56.287 0.206 0.000 0.884 172 K CB 1.568 34.190 32.500 0.203 0.000 1.107 172 K HN 0.598 nan 8.250 nan 0.000 0.460 173 K N 3.526 123.949 120.400 0.039 0.000 2.413 173 K HA 0.266 4.586 4.320 0.001 0.000 0.257 173 K C -0.813 175.814 176.600 0.044 0.000 0.946 173 K CA -0.351 55.986 56.287 0.084 0.000 0.823 173 K CB 0.858 33.376 32.500 0.030 0.000 1.109 173 K HN 0.853 nan 8.250 nan 0.000 0.427 174 C N 0.000 119.338 119.300 0.063 0.000 2.653 174 C HA 0.000 4.460 4.460 0.001 0.000 0.325 174 C CA 0.000 59.041 59.018 0.038 0.000 1.963 174 C CB 0.000 27.755 27.740 0.025 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568