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 1m7q_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.628 176.600 0.047 0.000 1.382 4 E CA 0.000 56.420 56.400 0.033 0.000 0.976 4 E CB 0.000 29.712 29.700 0.019 0.000 0.812 5 R N 0.893 121.438 120.500 0.076 0.000 2.543 5 R HA 0.600 4.939 4.340 -0.001 0.000 0.277 5 R C -1.893 174.485 176.300 0.129 0.000 1.074 5 R CA -1.304 54.868 56.100 0.121 0.000 1.076 5 R CB -0.264 30.141 30.300 0.174 0.000 0.993 5 R HN -0.191 nan 8.270 nan 0.000 0.459 6 P HA -0.078 nan 4.420 nan 0.000 0.270 6 P C -0.561 176.795 177.300 0.093 0.000 1.216 6 P CA 0.108 63.192 63.100 -0.027 0.000 0.788 6 P CB 0.475 32.025 31.700 -0.250 0.000 0.883 7 T N 0.160 114.730 114.554 0.026 0.000 2.837 7 T HA 0.550 4.899 4.350 -0.001 0.000 0.285 7 T C -0.562 174.207 174.700 0.114 0.000 0.984 7 T CA -0.546 61.655 62.100 0.169 0.000 1.049 7 T CB -0.104 68.823 68.868 0.097 0.000 0.947 7 T HN 0.005 nan 8.240 nan 0.000 0.472 8 F N 3.259 123.223 119.950 0.022 0.000 2.432 8 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 8 F C -0.089 175.794 175.800 0.137 0.000 1.076 8 F CA -1.136 56.881 58.000 0.028 0.000 1.018 8 F CB 1.185 40.164 39.000 -0.034 0.000 1.201 8 F HN 0.722 nan 8.300 nan 0.000 0.489 9 Y N -0.549 119.837 120.300 0.143 0.000 2.442 9 Y HA 0.794 5.344 4.550 -0.001 0.000 0.344 9 Y C -0.898 175.087 175.900 0.142 0.000 0.976 9 Y CA -1.749 56.418 58.100 0.112 0.000 1.040 9 Y CB 1.090 39.585 38.460 0.058 0.000 1.228 9 Y HN 0.552 nan 8.280 nan 0.000 0.451 10 R N 3.057 123.654 120.500 0.163 0.000 2.573 10 R HA 0.609 4.948 4.340 -0.001 0.000 0.272 10 R C -1.058 175.317 176.300 0.124 0.000 1.009 10 R CA -0.974 55.187 56.100 0.101 0.000 1.059 10 R CB 1.501 31.877 30.300 0.126 0.000 1.112 10 R HN 0.912 nan 8.270 nan 0.000 0.517 11 Q N 0.259 120.132 119.800 0.121 0.000 2.503 11 Q HA 0.152 4.492 4.340 -0.001 0.000 0.268 11 Q C -1.735 174.344 176.000 0.132 0.000 0.982 11 Q CA -0.788 55.089 55.803 0.122 0.000 0.907 11 Q CB 1.705 30.510 28.738 0.111 0.000 1.467 11 Q HN 0.651 nan 8.270 nan 0.000 0.394 12 E N 2.481 122.739 120.200 0.097 0.000 2.229 12 E HA 0.474 4.823 4.350 -0.001 0.000 0.283 12 E C -1.568 175.044 176.600 0.020 0.000 1.030 12 E CA -0.472 55.984 56.400 0.094 0.000 0.836 12 E CB 0.837 30.581 29.700 0.072 0.000 1.068 12 E HN 0.475 nan 8.360 nan 0.000 0.401 13 L N 4.277 125.501 121.223 0.001 0.000 2.482 13 L HA 0.276 4.615 4.340 -0.001 0.000 0.263 13 L C -0.490 176.326 176.870 -0.090 0.000 0.957 13 L CA -0.169 54.549 54.840 -0.203 0.000 0.836 13 L CB 1.602 43.274 42.059 -0.646 0.000 1.324 13 L HN 0.824 nan 8.230 nan 0.000 0.406 14 N N 2.788 121.440 118.700 -0.079 0.000 2.727 14 N HA -0.295 4.444 4.740 -0.001 0.000 0.249 14 N C 0.815 176.368 175.510 0.071 0.000 1.048 14 N CA 0.980 54.036 53.050 0.011 0.000 0.714 14 N CB -0.618 37.911 38.487 0.071 0.000 0.959 14 N HN 0.899 nan 8.380 nan 0.000 0.544 15 K N -3.084 117.344 120.400 0.048 0.000 3.596 15 K HA -0.299 4.020 4.320 -0.001 0.000 0.295 15 K C 0.447 177.098 176.600 0.086 0.000 1.230 15 K CA 2.376 58.693 56.287 0.051 0.000 1.029 15 K CB -2.142 30.373 32.500 0.026 0.000 1.303 15 K HN 0.657 nan 8.250 nan 0.000 0.442 16 T N -0.837 113.816 114.554 0.165 0.000 2.918 16 T HA 0.706 5.056 4.350 -0.001 0.000 0.286 16 T C -0.160 174.744 174.700 0.340 0.000 1.026 16 T CA -0.354 61.865 62.100 0.198 0.000 1.031 16 T CB 0.779 69.746 68.868 0.166 0.000 1.046 16 T HN 0.489 nan 8.240 nan 0.000 0.479 17 I N 4.148 124.861 120.570 0.238 0.000 2.379 17 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 17 I C -0.626 175.703 176.117 0.353 0.000 1.063 17 I CA -0.456 61.007 61.300 0.272 0.000 1.351 17 I CB 0.463 38.556 38.000 0.154 0.000 1.410 17 I HN 0.597 nan 8.210 nan 0.000 0.505 18 W N 6.028 127.396 121.300 0.114 0.000 2.361 18 W HA 0.383 5.042 4.660 -0.001 0.000 0.309 18 W C 0.306 176.874 176.519 0.082 0.000 1.122 18 W CA -0.550 56.912 57.345 0.196 0.000 1.208 18 W CB 0.604 30.158 29.460 0.157 0.000 1.246 18 W HN 0.375 nan 8.180 nan 0.000 0.490 19 E N 3.113 123.463 120.200 0.250 0.000 2.182 19 E HA 0.487 4.837 4.350 -0.001 0.000 0.258 19 E C -1.086 175.516 176.600 0.004 0.000 0.879 19 E CA -0.521 55.950 56.400 0.117 0.000 0.754 19 E CB 1.138 30.944 29.700 0.177 0.000 1.162 19 E HN 0.349 nan 8.360 nan 0.000 0.419 20 V N 1.340 121.171 119.914 -0.139 0.000 3.130 20 V HA 0.731 4.850 4.120 -0.001 0.000 0.310 20 V C -2.846 172.857 176.094 -0.652 0.000 1.158 20 V CA -2.792 59.262 62.300 -0.411 0.000 1.029 20 V CB 1.806 33.513 31.823 -0.193 0.000 1.057 20 V HN 0.485 nan 8.190 nan 0.000 0.436 21 P HA 0.252 nan 4.420 nan 0.000 0.269 21 P C 0.507 177.626 177.300 -0.302 0.000 1.215 21 P CA 0.107 62.641 63.100 -0.942 0.000 0.780 21 P CB 0.446 31.556 31.700 -0.982 0.000 0.898 22 E N 2.239 122.341 120.200 -0.164 0.000 2.160 22 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 22 E C 1.805 178.326 176.600 -0.133 0.000 0.991 22 E CA 0.973 57.353 56.400 -0.032 0.000 0.810 22 E CB -0.270 29.361 29.700 -0.114 0.000 0.742 22 E HN 0.502 nan 8.360 nan 0.000 0.466 23 R N 0.646 120.944 120.500 -0.336 0.000 2.170 23 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 23 R C 0.185 176.204 176.300 -0.468 0.000 1.145 23 R CA 1.020 56.842 56.100 -0.464 0.000 0.984 23 R CB -0.584 29.315 30.300 -0.668 0.000 0.869 23 R HN 0.095 nan 8.270 nan 0.000 0.455 24 Y N 2.287 122.564 120.300 -0.038 0.000 2.452 24 Y HA 0.297 4.846 4.550 -0.001 0.000 0.348 24 Y C 0.212 176.219 175.900 0.178 0.000 0.985 24 Y CA -0.628 57.492 58.100 0.033 0.000 1.214 24 Y CB 0.738 39.213 38.460 0.026 0.000 1.136 24 Y HN 0.034 nan 8.280 nan 0.000 0.523 25 Q N 1.919 121.894 119.800 0.291 0.000 2.399 25 Q HA 0.358 4.697 4.340 -0.001 0.000 0.276 25 Q C -0.253 175.914 176.000 0.279 0.000 1.098 25 Q CA -0.908 55.067 55.803 0.286 0.000 0.827 25 Q CB 1.892 30.754 28.738 0.207 0.000 1.386 25 Q HN 0.693 nan 8.270 nan 0.000 0.443 26 N N 0.384 119.212 118.700 0.214 0.000 2.756 26 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 26 N C -0.843 174.739 175.510 0.121 0.000 1.062 26 N CA 0.437 53.574 53.050 0.145 0.000 0.696 26 N CB -1.560 37.001 38.487 0.124 0.000 0.946 26 N HN 0.532 nan 8.380 nan 0.000 0.548 27 L N 0.435 121.725 121.223 0.112 0.000 2.500 27 L HA 0.107 4.447 4.340 -0.001 0.000 0.272 27 L C 0.861 177.700 176.870 -0.052 0.000 1.149 27 L CA 0.407 55.259 54.840 0.021 0.000 0.897 27 L CB 0.593 42.633 42.059 -0.032 0.000 1.178 27 L HN 0.244 nan 8.230 nan 0.000 0.473 28 S N 6.432 122.097 115.700 -0.059 0.000 2.640 28 S HA 0.474 4.944 4.470 -0.001 0.000 0.320 28 S C -2.388 172.147 174.600 -0.108 0.000 1.097 28 S CA -1.611 56.546 58.200 -0.071 0.000 1.092 28 S CB 1.310 64.498 63.200 -0.021 0.000 0.988 28 S HN 0.306 nan 8.310 nan 0.000 0.470 29 P HA 0.047 nan 4.420 nan 0.000 0.262 29 P C 0.229 177.492 177.300 -0.061 0.000 1.182 29 P CA -0.046 62.962 63.100 -0.155 0.000 0.761 29 P CB 0.670 32.271 31.700 -0.165 0.000 0.795 30 V N -0.047 119.854 119.914 -0.021 0.000 2.792 30 V HA 0.733 4.852 4.120 -0.001 0.000 0.360 30 V C 0.115 176.237 176.094 0.047 0.000 1.306 30 V CA 0.045 62.352 62.300 0.012 0.000 1.245 30 V CB 0.059 31.893 31.823 0.019 0.000 1.382 30 V HN 0.920 nan 8.190 nan 0.000 0.636 31 G N -0.463 108.369 108.800 0.055 0.000 2.348 31 G HA2 0.419 4.378 3.960 -0.001 0.000 0.606 31 G HA3 0.419 4.378 3.960 -0.001 0.000 0.606 31 G C -0.902 174.075 174.900 0.129 0.000 1.466 31 G CA 0.079 45.240 45.100 0.101 0.000 0.950 31 G HN 0.684 nan 8.290 nan 0.000 0.657 32 S N -1.357 114.400 115.700 0.095 0.000 2.776 32 S HA 1.060 5.529 4.470 -0.001 0.000 0.292 32 S C 0.404 174.890 174.600 -0.191 0.000 1.187 32 S CA 0.456 58.611 58.200 -0.075 0.000 0.834 32 S CB 1.718 64.870 63.200 -0.080 0.000 1.199 32 S HN 2.538 nan 8.310 nan 0.000 0.514 33 G N -0.262 108.258 108.800 -0.467 0.000 2.333 33 G HA2 0.501 4.461 3.960 -0.001 0.000 0.288 33 G HA3 0.501 4.461 3.960 -0.001 0.000 0.288 33 G C 0.006 174.640 174.900 -0.445 0.000 1.286 33 G CA 0.092 44.966 45.100 -0.376 0.000 0.865 33 G HN 0.993 nan 8.290 nan 0.000 0.506 34 A N -1.041 121.642 122.820 -0.228 0.000 2.169 34 A HA 0.324 4.643 4.320 -0.001 0.000 0.212 34 A C 1.878 179.372 177.584 -0.150 0.000 1.153 34 A CA 2.061 54.002 52.037 -0.160 0.000 0.756 34 A CB -0.737 18.229 19.000 -0.057 0.000 0.813 34 A HN 1.489 nan 8.150 nan 0.000 0.471 35 Y N -1.995 118.270 120.300 -0.058 0.000 2.314 35 Y HA 0.369 4.919 4.550 -0.001 0.000 0.293 35 Y C 1.118 176.961 175.900 -0.096 0.000 1.129 35 Y CA 0.252 58.307 58.100 -0.074 0.000 1.201 35 Y CB -0.615 37.806 38.460 -0.065 0.000 0.999 35 Y HN 0.390 nan 8.280 nan 0.000 0.541 36 G N -0.737 107.710 108.800 -0.589 0.000 2.480 36 G HA2 0.326 4.285 3.960 -0.001 0.000 0.109 36 G HA3 0.326 4.285 3.960 -0.001 0.000 0.109 36 G C -1.316 173.308 174.900 -0.460 0.000 1.172 36 G CA -0.337 44.545 45.100 -0.364 0.000 1.091 36 G HN 0.363 nan 8.290 nan 0.000 0.464 37 S N -0.826 114.833 115.700 -0.068 0.000 2.566 37 S HA 0.669 5.139 4.470 -0.001 0.000 0.273 37 S C -0.921 173.959 174.600 0.467 0.000 1.157 37 S CA -0.479 57.830 58.200 0.181 0.000 0.938 37 S CB 2.032 65.465 63.200 0.389 0.000 1.087 37 S HN 1.067 nan 8.310 nan 0.000 0.474 38 V N 1.755 121.919 119.914 0.416 0.000 2.628 38 V HA 0.641 4.760 4.120 -0.001 0.000 0.306 38 V C -0.351 175.853 176.094 0.183 0.000 1.045 38 V CA -0.432 62.085 62.300 0.362 0.000 0.905 38 V CB 1.638 33.617 31.823 0.260 0.000 0.997 38 V HN 1.079 nan 8.190 nan 0.000 0.436 39 C N 2.838 122.225 119.300 0.144 0.000 2.712 39 C HA 0.875 5.334 4.460 -0.001 0.000 0.308 39 C C 0.448 175.454 174.990 0.027 0.000 1.201 39 C CA -0.797 58.192 59.018 -0.048 0.000 1.554 39 C CB 1.539 29.088 27.740 -0.319 0.000 2.117 39 C HN 1.015 nan 8.230 nan 0.000 0.480 40 A N 1.685 124.509 122.820 0.007 0.000 2.303 40 A HA 0.960 5.279 4.320 -0.001 0.000 0.317 40 A C -0.271 177.353 177.584 0.067 0.000 1.149 40 A CA 0.084 52.149 52.037 0.047 0.000 0.822 40 A CB 0.748 19.774 19.000 0.044 0.000 1.131 40 A HN 1.774 nan 8.150 nan 0.000 0.493 41 A N 0.435 123.326 122.820 0.117 0.000 2.608 41 A HA 0.605 4.925 4.320 -0.001 0.000 0.292 41 A C -1.484 176.260 177.584 0.266 0.000 1.066 41 A CA -0.489 51.658 52.037 0.183 0.000 0.676 41 A CB 0.637 19.746 19.000 0.183 0.000 1.277 41 A HN 1.543 nan 8.150 nan 0.000 0.413 42 F N 1.656 121.690 119.950 0.140 0.000 2.410 42 F HA 0.557 5.083 4.527 -0.001 0.000 0.349 42 F C -0.138 175.762 175.800 0.167 0.000 1.117 42 F CA -0.958 57.115 58.000 0.121 0.000 1.104 42 F CB 1.199 40.243 39.000 0.074 0.000 1.122 42 F HN 0.549 nan 8.300 nan 0.000 0.483 43 D N 4.100 124.228 120.400 -0.453 0.000 2.411 43 D HA 0.098 4.737 4.640 -0.001 0.000 0.225 43 D C 1.210 177.007 176.300 -0.839 0.000 1.156 43 D CA 0.039 53.798 54.000 -0.402 0.000 0.874 43 D CB 0.942 41.697 40.800 -0.076 0.000 1.034 43 D HN 0.663 nan 8.370 nan 0.000 0.502 44 T N 1.118 115.229 114.554 -0.738 0.000 2.929 44 T HA -0.194 4.156 4.350 -0.001 0.000 0.271 44 T C 1.628 176.133 174.700 -0.326 0.000 1.085 44 T CA 0.975 62.751 62.100 -0.540 0.000 1.125 44 T CB -0.047 68.689 68.868 -0.221 0.000 0.874 44 T HN 0.392 nan 8.240 nan 0.000 0.494 45 K N 1.292 121.502 120.400 -0.317 0.000 2.062 45 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 45 K C 2.362 178.874 176.600 -0.146 0.000 1.051 45 K CA 1.653 57.817 56.287 -0.205 0.000 0.941 45 K CB -0.165 32.212 32.500 -0.204 0.000 0.719 45 K HN 0.580 nan 8.250 nan 0.000 0.440 46 T N -4.349 110.110 114.554 -0.159 0.000 3.014 46 T HA 0.234 4.583 4.350 -0.001 0.000 0.250 46 T C 1.305 175.962 174.700 -0.072 0.000 1.060 46 T CA 0.527 62.575 62.100 -0.087 0.000 1.040 46 T CB 0.646 69.482 68.868 -0.052 0.000 0.971 46 T HN 0.359 nan 8.240 nan 0.000 0.497 47 G N 1.436 110.136 108.800 -0.166 0.000 2.179 47 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 47 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 47 G C -0.025 174.913 174.900 0.064 0.000 0.977 47 G CA 0.261 45.338 45.100 -0.039 0.000 0.641 47 G HN 0.635 nan 8.290 nan 0.000 0.533 48 L N 0.434 121.641 121.223 -0.026 0.000 2.453 48 L HA 0.533 4.872 4.340 -0.001 0.000 0.261 48 L C 0.966 177.905 176.870 0.115 0.000 1.179 48 L CA -0.846 54.032 54.840 0.064 0.000 0.813 48 L CB 0.484 42.560 42.059 0.029 0.000 1.110 48 L HN -0.023 nan 8.230 nan 0.000 0.466 49 R N 1.817 122.421 120.500 0.173 0.000 2.229 49 R HA 0.481 4.821 4.340 -0.001 0.000 0.328 49 R C -0.755 175.622 176.300 0.130 0.000 1.009 49 R CA -0.388 55.830 56.100 0.197 0.000 0.864 49 R CB 1.260 31.666 30.300 0.176 0.000 1.085 49 R HN 0.488 nan 8.270 nan 0.000 0.453 50 V N -0.885 119.098 119.914 0.116 0.000 3.074 50 V HA 0.940 5.059 4.120 -0.001 0.000 0.314 50 V C -0.522 175.608 176.094 0.060 0.000 1.117 50 V CA -1.296 61.045 62.300 0.068 0.000 1.014 50 V CB 2.219 34.065 31.823 0.039 0.000 1.057 50 V HN 0.694 nan 8.190 nan 0.000 0.438 51 A N 2.005 124.848 122.820 0.039 0.000 2.273 51 A HA 0.804 5.124 4.320 -0.001 0.000 0.315 51 A C -0.656 176.947 177.584 0.031 0.000 1.256 51 A CA -0.595 51.469 52.037 0.046 0.000 0.851 51 A CB 1.138 20.166 19.000 0.047 0.000 1.172 51 A HN 1.281 nan 8.150 nan 0.000 0.508 52 V N 3.550 123.511 119.914 0.079 0.000 2.347 52 V HA 0.349 4.468 4.120 -0.001 0.000 0.280 52 V C 0.237 176.487 176.094 0.261 0.000 1.021 52 V CA -0.488 61.887 62.300 0.125 0.000 0.847 52 V CB 1.252 33.190 31.823 0.191 0.000 0.990 52 V HN 0.869 nan 8.190 nan 0.000 0.444 53 K N 5.119 125.584 120.400 0.110 0.000 2.265 53 K HA 0.455 4.774 4.320 -0.001 0.000 0.267 53 K C -0.427 176.074 176.600 -0.165 0.000 0.994 53 K CA -0.674 55.662 56.287 0.082 0.000 0.860 53 K CB 1.067 33.589 32.500 0.036 0.000 1.099 53 K HN 0.624 nan 8.250 nan 0.000 0.448 54 K N 6.637 126.822 120.400 -0.359 0.000 2.240 54 K HA 0.250 4.570 4.320 -0.001 0.000 0.271 54 K C -0.747 175.524 176.600 -0.548 0.000 1.018 54 K CA -0.583 55.182 56.287 -0.869 0.000 0.874 54 K CB 0.696 32.227 32.500 -1.616 0.000 1.098 54 K HN 0.609 nan 8.250 nan 0.000 0.458 55 L N 3.577 124.486 121.223 -0.524 0.000 2.380 55 L HA 0.153 4.492 4.340 -0.001 0.000 0.273 55 L C 0.384 177.000 176.870 -0.423 0.000 1.138 55 L CA -0.493 54.121 54.840 -0.377 0.000 0.832 55 L CB 1.278 43.128 42.059 -0.349 0.000 1.124 55 L HN 0.705 nan 8.230 nan 0.000 0.454 56 S N 3.180 118.679 115.700 -0.335 0.000 2.489 56 S HA 0.336 4.806 4.470 -0.001 0.000 0.277 56 S C 0.293 174.693 174.600 -0.334 0.000 1.230 56 S CA -0.908 57.103 58.200 -0.315 0.000 1.053 56 S CB 0.988 64.035 63.200 -0.256 0.000 0.955 56 S HN 0.661 nan 8.310 nan 0.000 0.488 57 R N 1.536 121.839 120.500 -0.328 0.000 3.038 57 R HA -0.116 4.224 4.340 -0.001 0.000 0.242 57 R C -1.745 174.298 176.300 -0.427 0.000 0.866 57 R CA 0.551 56.454 56.100 -0.328 0.000 0.601 57 R CB -1.408 28.727 30.300 -0.274 0.000 1.107 57 R HN 0.684 nan 8.270 nan 0.000 0.492 58 P HA -0.155 nan 4.420 nan 0.000 0.222 58 P C 0.274 177.048 177.300 -0.876 0.000 1.147 58 P CA 1.387 63.988 63.100 -0.832 0.000 0.790 58 P CB 0.131 31.103 31.700 -1.212 0.000 0.780 59 F N -0.087 119.799 119.950 -0.107 0.000 2.850 59 F HA 0.270 4.796 4.527 -0.001 0.000 0.329 59 F C 2.077 177.859 175.800 -0.029 0.000 1.182 59 F CA -0.821 57.159 58.000 -0.034 0.000 1.270 59 F CB -0.671 38.299 39.000 -0.050 0.000 0.979 59 F HN -0.089 nan 8.300 nan 0.000 0.506 60 Q N 0.391 120.194 119.800 0.005 0.000 2.297 60 Q HA 0.025 4.364 4.340 -0.001 0.000 0.204 60 Q C 0.559 176.611 176.000 0.087 0.000 0.962 60 Q CA 1.116 56.907 55.803 -0.019 0.000 0.879 60 Q CB 0.190 28.813 28.738 -0.192 0.000 0.947 60 Q HN 0.339 nan 8.270 nan 0.000 0.462 61 S N -1.745 114.073 115.700 0.197 0.000 2.638 61 S HA 0.392 4.862 4.470 -0.001 0.000 0.274 61 S C 0.537 175.258 174.600 0.201 0.000 1.157 61 S CA -0.918 57.407 58.200 0.207 0.000 0.826 61 S CB 0.594 63.956 63.200 0.270 0.000 1.139 61 S HN 0.177 nan 8.310 nan 0.000 0.474 62 I N 0.978 121.645 120.570 0.162 0.000 2.286 62 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 62 I C 1.986 178.152 176.117 0.082 0.000 1.115 62 I CA 1.335 62.750 61.300 0.191 0.000 1.392 62 I CB -0.476 37.642 38.000 0.197 0.000 1.065 62 I HN 0.620 nan 8.210 nan 0.000 0.418 63 I N -0.063 120.511 120.570 0.006 0.000 2.226 63 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 63 I C 2.622 178.630 176.117 -0.183 0.000 1.100 63 I CA 1.322 62.546 61.300 -0.125 0.000 1.374 63 I CB -0.695 37.184 38.000 -0.202 0.000 1.057 63 I HN 0.299 nan 8.210 nan 0.000 0.413 64 H N 0.713 119.767 119.070 -0.027 0.000 2.363 64 H HA 0.001 4.556 4.556 -0.001 0.000 0.301 64 H C 2.415 177.726 175.328 -0.029 0.000 1.074 64 H CA 1.548 57.566 56.048 -0.050 0.000 1.354 64 H CB -0.194 29.534 29.762 -0.057 0.000 1.397 64 H HN 0.341 nan 8.280 nan 0.000 0.516 65 A N 1.360 124.303 122.820 0.205 0.000 1.908 65 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 65 A C 2.419 180.054 177.584 0.086 0.000 1.181 65 A CA 1.980 54.226 52.037 0.348 0.000 0.627 65 A CB -0.420 18.862 19.000 0.469 0.000 0.818 65 A HN 0.349 nan 8.150 nan 0.000 0.445 66 K N -0.755 119.455 120.400 -0.316 0.000 2.057 66 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 66 K C 2.377 178.828 176.600 -0.248 0.000 1.050 66 K CA 1.073 56.906 56.287 -0.757 0.000 0.935 66 K CB -0.212 31.704 32.500 -0.973 0.000 0.715 66 K HN 0.366 nan 8.250 nan 0.000 0.439 67 R N 0.160 120.576 120.500 -0.140 0.000 2.094 67 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 67 R C 1.969 178.259 176.300 -0.017 0.000 1.137 67 R CA 2.278 58.340 56.100 -0.064 0.000 0.943 67 R CB -0.614 29.642 30.300 -0.073 0.000 0.850 67 R HN 0.289 nan 8.270 nan 0.000 0.433 68 T N 0.126 114.678 114.554 -0.004 0.000 2.720 68 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 68 T C 1.422 176.166 174.700 0.074 0.000 1.037 68 T CA 1.625 63.723 62.100 -0.002 0.000 1.144 68 T CB -0.478 68.343 68.868 -0.078 0.000 0.864 68 T HN 0.384 nan 8.240 nan 0.000 0.444 69 Y N 2.084 122.399 120.300 0.025 0.000 2.145 69 Y HA -0.074 4.475 4.550 -0.001 0.000 0.286 69 Y C 2.678 178.518 175.900 -0.100 0.000 1.145 69 Y CA 1.370 59.469 58.100 -0.001 0.000 1.148 69 Y CB -0.291 38.160 38.460 -0.015 0.000 0.981 69 Y HN -0.036 nan 8.280 nan 0.000 0.507 70 R N 0.494 120.941 120.500 -0.088 0.000 2.083 70 R HA -0.244 4.096 4.340 -0.001 0.000 0.237 70 R C 2.375 178.660 176.300 -0.025 0.000 1.137 70 R CA 2.036 58.149 56.100 0.022 0.000 0.951 70 R CB -0.448 29.988 30.300 0.227 0.000 0.851 70 R HN 0.596 nan 8.270 nan 0.000 0.434 71 E N 0.167 120.351 120.200 -0.028 0.000 2.051 71 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 71 E C 1.981 178.546 176.600 -0.060 0.000 0.991 71 E CA 1.283 57.669 56.400 -0.024 0.000 0.799 71 E CB -0.172 29.512 29.700 -0.027 0.000 0.748 71 E HN 0.293 nan 8.360 nan 0.000 0.449 72 L N 1.093 122.257 121.223 -0.099 0.000 2.083 72 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 72 L C 2.251 179.045 176.870 -0.125 0.000 1.083 72 L CA 1.575 56.353 54.840 -0.102 0.000 0.752 72 L CB -0.455 41.561 42.059 -0.071 0.000 0.899 72 L HN 0.058 nan 8.230 nan 0.000 0.433 73 R N -0.376 119.974 120.500 -0.250 0.000 2.070 73 R HA -0.095 4.244 4.340 -0.001 0.000 0.233 73 R C 2.304 178.636 176.300 0.055 0.000 1.137 73 R CA 1.771 57.775 56.100 -0.161 0.000 0.945 73 R CB -1.105 28.974 30.300 -0.369 0.000 0.845 73 R HN 0.401 nan 8.270 nan 0.000 0.430 74 L N 0.702 121.926 121.223 0.002 0.000 1.971 74 L HA -0.226 4.114 4.340 -0.001 0.000 0.215 74 L C 2.587 179.374 176.870 -0.139 0.000 1.072 74 L CA 1.422 56.161 54.840 -0.168 0.000 0.758 74 L CB -0.624 41.312 42.059 -0.205 0.000 0.889 74 L HN 0.149 nan 8.230 nan 0.000 0.433 75 L N -0.544 120.638 121.223 -0.068 0.000 2.127 75 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 75 L C 2.593 179.480 176.870 0.029 0.000 1.089 75 L CA 1.370 56.195 54.840 -0.024 0.000 0.757 75 L CB -0.446 41.603 42.059 -0.016 0.000 0.899 75 L HN 0.252 nan 8.230 nan 0.000 0.434 76 K N -1.283 119.153 120.400 0.061 0.000 2.155 76 K HA -0.176 4.143 4.320 -0.001 0.000 0.203 76 K C 2.016 178.702 176.600 0.143 0.000 1.052 76 K CA 0.902 57.276 56.287 0.144 0.000 0.948 76 K CB -0.103 32.496 32.500 0.166 0.000 0.728 76 K HN 0.261 nan 8.250 nan 0.000 0.448 77 H N 0.145 119.242 119.070 0.045 0.000 2.428 77 H HA 0.068 4.623 4.556 -0.001 0.000 0.296 77 H C 0.134 175.505 175.328 0.072 0.000 1.062 77 H CA 0.680 56.762 56.048 0.056 0.000 1.350 77 H CB 0.259 30.017 29.762 -0.006 0.000 1.403 77 H HN -0.092 nan 8.280 nan 0.000 0.533 78 M N 2.052 121.680 119.600 0.046 0.000 2.435 78 M HA 0.067 4.547 4.480 -0.001 0.000 0.338 78 M C -0.505 175.809 176.300 0.023 0.000 1.628 78 M CA 0.481 55.826 55.300 0.076 0.000 1.215 78 M CB 0.128 32.723 32.600 -0.009 0.000 1.905 78 M HN 0.066 nan 8.290 nan 0.000 0.457 79 K N 3.612 124.002 120.400 -0.017 0.000 2.679 79 K HA 0.340 4.659 4.320 -0.001 0.000 0.188 79 K C -0.760 175.671 176.600 -0.282 0.000 1.055 79 K CA -0.206 56.030 56.287 -0.085 0.000 1.006 79 K CB 1.209 33.691 32.500 -0.030 0.000 1.317 79 K HN 0.613 nan 8.250 nan 0.000 0.584 80 H N 0.806 119.605 119.070 -0.453 0.000 3.046 80 H HA 0.176 4.732 4.556 -0.001 0.000 0.363 80 H C 0.221 175.370 175.328 -0.298 0.000 1.203 80 H CA -0.230 55.487 56.048 -0.551 0.000 1.169 80 H CB 1.671 30.770 29.762 -1.105 0.000 1.851 80 H HN 0.307 nan 8.280 nan 0.000 0.546 81 E N 2.144 121.981 120.200 -0.604 0.000 2.118 81 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 81 E C 0.355 176.881 176.600 -0.124 0.000 0.992 81 E CA 1.416 57.626 56.400 -0.318 0.000 0.804 81 E CB 0.127 29.631 29.700 -0.328 0.000 0.741 81 E HN 0.526 nan 8.360 nan 0.000 0.458 82 N N 0.160 118.920 118.700 0.099 0.000 2.268 82 N HA 0.070 4.809 4.740 -0.001 0.000 0.204 82 N C -1.005 174.542 175.510 0.061 0.000 1.124 82 N CA -0.166 52.924 53.050 0.066 0.000 0.838 82 N CB 1.023 39.532 38.487 0.037 0.000 0.994 82 N HN -0.140 nan 8.380 nan 0.000 0.489 83 V N 1.017 120.987 119.914 0.094 0.000 2.735 83 V HA 0.279 4.398 4.120 -0.001 0.000 0.310 83 V C -0.137 176.006 176.094 0.082 0.000 1.061 83 V CA -1.154 61.204 62.300 0.097 0.000 0.913 83 V CB 2.273 34.142 31.823 0.078 0.000 1.005 83 V HN 0.005 nan 8.190 nan 0.000 0.428 84 I N 4.043 124.700 120.570 0.147 0.000 2.792 84 I HA 0.353 4.523 4.170 -0.001 0.000 0.284 84 I C 0.982 177.179 176.117 0.132 0.000 1.166 84 I CA 0.984 62.363 61.300 0.131 0.000 1.375 84 I CB -0.072 38.020 38.000 0.155 0.000 1.421 84 I HN 0.757 nan 8.210 nan 0.000 0.544 85 G N 6.516 115.401 108.800 0.143 0.000 2.557 85 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 85 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 85 G C -1.188 173.803 174.900 0.151 0.000 1.237 85 G CA -0.726 44.463 45.100 0.148 0.000 0.978 85 G HN 0.576 nan 8.290 nan 0.000 0.498 86 L N 0.082 121.385 121.223 0.133 0.000 2.325 86 L HA 0.467 4.807 4.340 -0.001 0.000 0.281 86 L C 0.669 177.627 176.870 0.146 0.000 1.004 86 L CA -0.433 54.453 54.840 0.075 0.000 0.823 86 L CB 1.518 43.589 42.059 0.019 0.000 1.236 86 L HN 0.504 nan 8.230 nan 0.000 0.415 87 L N 2.372 123.626 121.223 0.051 0.000 2.202 87 L HA 0.293 4.632 4.340 -0.001 0.000 0.205 87 L C -0.155 176.859 176.870 0.240 0.000 1.083 87 L CA 0.483 55.388 54.840 0.108 0.000 0.790 87 L CB 0.106 42.135 42.059 -0.050 0.000 0.942 87 L HN 0.663 nan 8.230 nan 0.000 0.452 88 D N -1.813 118.581 120.400 -0.010 0.000 2.706 88 D HA 0.377 5.016 4.640 -0.001 0.000 0.225 88 D C -1.673 174.407 176.300 -0.366 0.000 1.241 88 D CA -0.196 53.761 54.000 -0.071 0.000 0.784 88 D CB 2.491 43.475 40.800 0.307 0.000 1.521 88 D HN -0.270 nan 8.370 nan 0.000 0.461 89 V N 3.648 123.280 119.914 -0.470 0.000 2.733 89 V HA 0.918 5.037 4.120 -0.001 0.000 0.306 89 V C -1.616 174.485 176.094 0.011 0.000 1.084 89 V CA -0.436 61.654 62.300 -0.351 0.000 0.905 89 V CB 1.200 32.733 31.823 -0.483 0.000 1.010 89 V HN 0.558 nan 8.190 nan 0.000 0.424 90 F N 2.564 122.583 119.950 0.115 0.000 2.741 90 F HA 0.888 5.414 4.527 -0.001 0.000 0.313 90 F C -0.864 175.151 175.800 0.358 0.000 1.153 90 F CA -0.639 57.499 58.000 0.231 0.000 0.931 90 F CB 1.687 40.833 39.000 0.245 0.000 1.335 90 F HN 0.541 nan 8.300 nan 0.000 0.460 91 T N 1.266 116.236 114.554 0.694 0.000 2.912 91 T HA 0.531 4.881 4.350 -0.001 0.000 0.299 91 T C -2.495 172.439 174.700 0.389 0.000 1.052 91 T CA -1.812 60.653 62.100 0.608 0.000 0.996 91 T CB 2.046 71.310 68.868 0.659 0.000 1.070 91 T HN 0.609 nan 8.240 nan 0.000 0.465 92 P HA 0.256 nan 4.420 nan 0.000 0.245 92 P C 0.169 177.288 177.300 -0.302 0.000 1.212 92 P CA -0.102 62.672 63.100 -0.543 0.000 0.774 92 P CB -0.072 31.429 31.700 -0.331 0.000 0.999 93 A N 0.866 123.693 122.820 0.013 0.000 2.388 93 A HA 0.252 4.571 4.320 -0.001 0.000 0.257 93 A C 1.133 178.757 177.584 0.067 0.000 1.095 93 A CA -0.363 51.716 52.037 0.070 0.000 0.791 93 A CB 0.270 19.400 19.000 0.216 0.000 1.029 93 A HN 0.020 nan 8.150 nan 0.000 0.489 94 R N 0.742 121.262 120.500 0.033 0.000 2.290 94 R HA 0.144 4.483 4.340 -0.001 0.000 0.197 94 R C 0.241 176.592 176.300 0.086 0.000 0.913 94 R CA 0.871 57.003 56.100 0.054 0.000 1.040 94 R CB 0.235 30.546 30.300 0.018 0.000 0.992 94 R HN 0.771 nan 8.270 nan 0.000 0.500 95 S N -0.977 114.745 115.700 0.037 0.000 2.588 95 S HA 0.185 4.654 4.470 -0.001 0.000 0.275 95 S C 0.345 174.779 174.600 -0.277 0.000 1.130 95 S CA -0.937 57.243 58.200 -0.032 0.000 0.855 95 S CB 1.689 64.872 63.200 -0.029 0.000 1.116 95 S HN 0.026 nan 8.310 nan 0.000 0.472 96 L N 1.180 122.093 121.223 -0.516 0.000 2.187 96 L HA 0.036 4.376 4.340 -0.001 0.000 0.213 96 L C 1.972 178.668 176.870 -0.290 0.000 1.100 96 L CA 2.090 56.466 54.840 -0.773 0.000 0.765 96 L CB -1.040 40.687 42.059 -0.553 0.000 0.904 96 L HN 0.857 nan 8.230 nan 0.000 0.437 97 E N 0.036 120.139 120.200 -0.163 0.000 2.106 97 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 97 E C 2.074 178.647 176.600 -0.045 0.000 0.984 97 E CA 1.619 57.969 56.400 -0.083 0.000 0.806 97 E CB -0.186 29.480 29.700 -0.057 0.000 0.750 97 E HN 0.640 nan 8.360 nan 0.000 0.458 98 E N -0.154 120.027 120.200 -0.031 0.000 2.216 98 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 98 E C -0.002 176.637 176.600 0.065 0.000 0.988 98 E CA -0.193 56.213 56.400 0.010 0.000 0.834 98 E CB -0.079 29.630 29.700 0.014 0.000 0.772 98 E HN 0.123 nan 8.360 nan 0.000 0.479 99 F N 1.858 121.729 119.950 -0.132 0.000 2.593 99 F HA -0.082 4.444 4.527 -0.002 0.000 0.393 99 F C 0.968 176.790 175.800 0.036 0.000 1.037 99 F CA 0.479 58.437 58.000 -0.071 0.000 1.195 99 F CB 0.274 39.117 39.000 -0.261 0.000 1.034 99 F HN -0.118 nan 8.300 nan 0.000 0.552 100 N N 2.525 121.054 118.700 -0.286 0.000 1.837 100 N HA -0.034 4.706 4.740 -0.001 0.000 0.228 100 N C -1.398 173.942 175.510 -0.283 0.000 1.442 100 N CA 0.027 52.950 53.050 -0.211 0.000 0.706 100 N CB 0.499 38.939 38.487 -0.078 0.000 1.030 100 N HN 0.580 nan 8.380 nan 0.000 0.553 101 D N 0.863 121.112 120.400 -0.252 0.000 2.505 101 D HA 0.410 5.050 4.640 -0.001 0.000 0.249 101 D C -0.677 175.529 176.300 -0.157 0.000 1.082 101 D CA -0.283 53.567 54.000 -0.250 0.000 0.839 101 D CB 3.256 43.997 40.800 -0.098 0.000 1.317 101 D HN -0.236 nan 8.370 nan 0.000 0.497 102 V N 2.807 122.523 119.914 -0.331 0.000 2.531 102 V HA 0.345 4.464 4.120 -0.001 0.000 0.301 102 V C -1.156 174.672 176.094 -0.444 0.000 1.034 102 V CA -0.760 61.439 62.300 -0.168 0.000 0.865 102 V CB 1.281 33.043 31.823 -0.101 0.000 0.995 102 V HN 0.418 nan 8.190 nan 0.000 0.424 103 Y N 4.595 124.608 120.300 -0.478 0.000 2.393 103 Y HA 0.758 5.307 4.550 -0.001 0.000 0.341 103 Y C -0.192 175.332 175.900 -0.628 0.000 0.988 103 Y CA -0.878 56.806 58.100 -0.694 0.000 1.078 103 Y CB 1.853 39.562 38.460 -1.251 0.000 1.203 103 Y HN 0.444 nan 8.280 nan 0.000 0.453 104 L N 3.895 124.948 121.223 -0.284 0.000 2.356 104 L HA 0.720 5.059 4.340 -0.001 0.000 0.277 104 L C -0.983 175.781 176.870 -0.176 0.000 0.996 104 L CA -0.950 53.749 54.840 -0.235 0.000 0.822 104 L CB 1.741 43.700 42.059 -0.167 0.000 1.256 104 L HN 0.306 nan 8.230 nan 0.000 0.413 105 V N 1.813 121.622 119.914 -0.175 0.000 2.459 105 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 105 V C 0.047 176.091 176.094 -0.084 0.000 1.029 105 V CA -0.197 62.026 62.300 -0.129 0.000 0.874 105 V CB 1.873 33.613 31.823 -0.138 0.000 0.985 105 V HN 0.878 nan 8.190 nan 0.000 0.438 106 T N 2.013 116.534 114.554 -0.056 0.000 2.681 106 T HA 0.499 4.848 4.350 -0.001 0.000 0.296 106 T C -0.845 173.833 174.700 -0.035 0.000 1.157 106 T CA -0.574 61.507 62.100 -0.031 0.000 1.025 106 T CB 1.043 69.941 68.868 0.050 0.000 1.441 106 T HN 0.760 nan 8.240 nan 0.000 0.504 107 H N 0.428 119.519 119.070 0.034 0.000 2.771 107 H HA 0.472 5.027 4.556 -0.001 0.000 0.364 107 H C -0.202 175.146 175.328 0.033 0.000 1.133 107 H CA -0.259 55.812 56.048 0.039 0.000 1.423 107 H CB 0.276 30.058 29.762 0.034 0.000 1.425 107 H HN 0.220 nan 8.280 nan 0.000 0.606 108 L N 2.546 123.870 121.223 0.168 0.000 2.257 108 L HA 0.127 4.466 4.340 -0.001 0.000 0.290 108 L C 0.238 177.166 176.870 0.098 0.000 1.044 108 L CA -0.106 54.799 54.840 0.108 0.000 0.810 108 L CB 0.754 42.871 42.059 0.096 0.000 1.193 108 L HN 0.690 nan 8.230 nan 0.000 0.425 109 M N 2.647 122.285 119.600 0.065 0.000 2.556 109 M HA 0.344 4.823 4.480 -0.001 0.000 0.264 109 M C 1.599 177.915 176.300 0.027 0.000 1.163 109 M CA 1.023 56.345 55.300 0.036 0.000 1.186 109 M CB -0.936 31.671 32.600 0.011 0.000 1.321 109 M HN 0.819 nan 8.290 nan 0.000 0.485 110 G N 0.455 109.270 108.800 0.024 0.000 2.345 110 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 110 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 110 G C 0.280 175.184 174.900 0.007 0.000 1.058 110 G CA 0.378 45.490 45.100 0.019 0.000 0.632 110 G HN 0.909 nan 8.290 nan 0.000 0.508 111 A N -0.138 122.680 122.820 -0.003 0.000 2.609 111 A HA 0.710 5.029 4.320 -0.001 0.000 0.291 111 A C -0.765 176.803 177.584 -0.026 0.000 1.096 111 A CA 0.492 52.521 52.037 -0.012 0.000 0.684 111 A CB 1.078 20.073 19.000 -0.009 0.000 1.282 111 A HN 1.100 nan 8.150 nan 0.000 0.412 112 D N -0.429 119.950 120.400 -0.034 0.000 2.494 112 D HA 0.472 5.112 4.640 -0.001 0.000 0.259 112 D C 0.764 177.033 176.300 -0.051 0.000 1.109 112 D CA -0.681 53.288 54.000 -0.052 0.000 1.040 112 D CB 0.380 41.142 40.800 -0.063 0.000 1.175 112 D HN 0.210 nan 8.370 nan 0.000 0.584 113 L N 0.315 121.496 121.223 -0.069 0.000 2.191 113 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 113 L C 1.435 178.283 176.870 -0.037 0.000 1.103 113 L CA 1.551 56.355 54.840 -0.060 0.000 0.769 113 L CB -1.278 40.731 42.059 -0.084 0.000 0.908 113 L HN 0.394 nan 8.230 nan 0.000 0.438 114 N N -0.141 118.539 118.700 -0.034 0.000 2.120 114 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 114 N C 1.491 177.001 175.510 -0.001 0.000 1.024 114 N CA 1.569 54.615 53.050 -0.007 0.000 0.852 114 N CB -0.418 38.067 38.487 -0.002 0.000 1.003 114 N HN 0.568 nan 8.380 nan 0.000 0.424 115 N N 0.687 119.382 118.700 -0.009 0.000 2.006 115 N HA -0.111 4.628 4.740 -0.001 0.000 0.196 115 N C 1.604 177.110 175.510 -0.006 0.000 1.057 115 N CA 0.931 53.978 53.050 -0.005 0.000 0.853 115 N CB -0.212 38.270 38.487 -0.008 0.000 1.051 115 N HN 0.001 nan 8.380 nan 0.000 0.423 116 I N 1.234 121.795 120.570 -0.015 0.000 2.093 116 I HA -0.317 3.853 4.170 -0.001 0.000 0.239 116 I C 2.313 178.420 176.117 -0.016 0.000 1.026 116 I CA 1.201 62.488 61.300 -0.022 0.000 1.295 116 I CB -0.922 37.059 38.000 -0.033 0.000 1.007 116 I HN 0.015 nan 8.210 nan 0.000 0.401 117 V N 0.601 120.510 119.914 -0.008 0.000 2.278 117 V HA -0.416 3.704 4.120 -0.001 0.000 0.251 117 V C 2.497 178.599 176.094 0.013 0.000 1.062 117 V CA 2.482 64.786 62.300 0.007 0.000 1.038 117 V CB -0.929 30.905 31.823 0.018 0.000 0.646 117 V HN 0.519 nan 8.190 nan 0.000 0.447 118 K N 0.563 120.972 120.400 0.014 0.000 1.990 118 K HA -0.261 4.058 4.320 -0.001 0.000 0.225 118 K C 1.410 178.019 176.600 0.015 0.000 1.053 118 K CA 2.458 58.756 56.287 0.018 0.000 0.982 118 K CB -0.471 32.040 32.500 0.017 0.000 0.734 118 K HN 0.694 nan 8.250 nan 0.000 0.448 119 C N 1.272 120.578 119.300 0.009 0.000 2.874 119 C HA 0.510 4.970 4.460 -0.001 0.000 0.523 119 C C -0.316 174.677 174.990 0.005 0.000 1.234 119 C CA -0.912 58.111 59.018 0.009 0.000 1.485 119 C CB -1.513 26.232 27.740 0.007 0.000 1.916 119 C HN 0.469 nan 8.230 nan 0.000 0.630 120 Q N 0.365 120.170 119.800 0.009 0.000 2.686 120 Q HA 0.361 4.700 4.340 -0.001 0.000 0.266 120 Q C -1.689 174.328 176.000 0.028 0.000 0.965 120 Q CA -0.377 55.429 55.803 0.005 0.000 0.894 120 Q CB 1.195 29.914 28.738 -0.032 0.000 1.583 120 Q HN 0.324 nan 8.270 nan 0.000 0.405 121 K N 2.963 123.399 120.400 0.060 0.000 2.316 121 K HA 0.473 4.793 4.320 -0.001 0.000 0.267 121 K C -1.399 175.324 176.600 0.205 0.000 1.025 121 K CA -0.296 56.051 56.287 0.100 0.000 0.896 121 K CB 0.653 33.207 32.500 0.090 0.000 1.124 121 K HN 0.554 nan 8.250 nan 0.000 0.451 122 L N 4.733 126.079 121.223 0.206 0.000 2.313 122 L HA 0.281 4.621 4.340 -0.001 0.000 0.282 122 L C 0.807 177.847 176.870 0.284 0.000 1.092 122 L CA -0.570 54.495 54.840 0.373 0.000 0.831 122 L CB 0.702 42.881 42.059 0.200 0.000 1.159 122 L HN 0.765 nan 8.230 nan 0.000 0.442 123 T N -2.201 112.483 114.554 0.216 0.000 2.810 123 T HA 0.070 4.419 4.350 -0.001 0.000 0.277 123 T C 0.702 175.414 174.700 0.019 0.000 0.973 123 T CA -0.629 61.435 62.100 -0.061 0.000 0.949 123 T CB 1.395 70.045 68.868 -0.365 0.000 1.075 123 T HN 0.589 nan 8.240 nan 0.000 0.537 124 D N -0.828 119.586 120.400 0.023 0.000 2.264 124 D HA -0.086 4.553 4.640 -0.001 0.000 0.208 124 D C 1.488 177.854 176.300 0.109 0.000 0.966 124 D CA 0.874 54.937 54.000 0.106 0.000 0.864 124 D CB -0.151 40.715 40.800 0.111 0.000 0.933 124 D HN 0.537 nan 8.370 nan 0.000 0.499 125 D N -1.375 119.036 120.400 0.019 0.000 2.213 125 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 125 D C 1.518 177.931 176.300 0.188 0.000 0.961 125 D CA 0.579 54.620 54.000 0.069 0.000 0.853 125 D CB 0.013 40.802 40.800 -0.018 0.000 0.967 125 D HN 0.516 nan 8.370 nan 0.000 0.496 126 H N 0.108 119.271 119.070 0.155 0.000 2.299 126 H HA -0.064 4.491 4.556 -0.001 0.000 0.302 126 H C 2.382 177.817 175.328 0.178 0.000 1.078 126 H CA 0.659 56.809 56.048 0.170 0.000 1.323 126 H CB 0.289 30.123 29.762 0.120 0.000 1.381 126 H HN -0.092 nan 8.280 nan 0.000 0.498 127 V N 0.944 121.033 119.914 0.291 0.000 2.343 127 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 127 V C 2.296 178.553 176.094 0.273 0.000 1.051 127 V CA 1.745 64.189 62.300 0.239 0.000 1.036 127 V CB -0.552 31.403 31.823 0.221 0.000 0.654 127 V HN 0.432 nan 8.190 nan 0.000 0.451 128 Q N -1.030 118.915 119.800 0.243 0.000 2.014 128 Q HA -0.257 4.082 4.340 -0.001 0.000 0.207 128 Q C 2.181 178.320 176.000 0.231 0.000 0.993 128 Q CA 2.464 58.350 55.803 0.138 0.000 0.850 128 Q CB -0.296 28.456 28.738 0.022 0.000 0.916 128 Q HN 0.620 nan 8.270 nan 0.000 0.417 129 F N 0.764 120.651 119.950 -0.105 0.000 2.126 129 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 129 F C 1.751 177.463 175.800 -0.147 0.000 1.096 129 F CA 1.313 59.055 58.000 -0.429 0.000 1.255 129 F CB -0.311 38.518 39.000 -0.285 0.000 0.997 129 F HN 0.031 nan 8.300 nan 0.000 0.479 130 L N -0.341 120.791 121.223 -0.151 0.000 2.017 130 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 130 L C 2.452 179.207 176.870 -0.192 0.000 1.073 130 L CA 0.849 55.547 54.840 -0.237 0.000 0.745 130 L CB -0.694 41.327 42.059 -0.064 0.000 0.894 130 L HN 0.101 nan 8.230 nan 0.000 0.432 131 I N -1.092 119.467 120.570 -0.018 0.000 2.394 131 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 131 I C 2.475 178.470 176.117 -0.203 0.000 1.136 131 I CA 1.468 62.772 61.300 0.006 0.000 1.425 131 I CB -1.195 36.976 38.000 0.284 0.000 1.079 131 I HN 0.287 nan 8.210 nan 0.000 0.425 132 Y N 2.415 122.477 120.300 -0.396 0.000 2.128 132 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 132 Y C 2.703 178.325 175.900 -0.464 0.000 1.154 132 Y CA 1.895 59.579 58.100 -0.694 0.000 1.149 132 Y CB -0.422 37.713 38.460 -0.543 0.000 0.976 132 Y HN 0.239 nan 8.280 nan 0.000 0.505 133 Q N -0.091 119.392 119.800 -0.529 0.000 2.084 133 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 133 Q C 2.342 178.112 176.000 -0.384 0.000 0.978 133 Q CA 2.100 57.614 55.803 -0.483 0.000 0.844 133 Q CB -0.231 28.227 28.738 -0.467 0.000 0.898 133 Q HN 0.562 nan 8.270 nan 0.000 0.426 134 I N 0.714 121.085 120.570 -0.330 0.000 2.142 134 I HA -0.309 3.860 4.170 -0.001 0.000 0.240 134 I C 2.273 178.218 176.117 -0.287 0.000 1.078 134 I CA 1.208 62.351 61.300 -0.261 0.000 1.343 134 I CB -0.435 37.440 38.000 -0.207 0.000 1.046 134 I HN 0.199 nan 8.210 nan 0.000 0.405 135 L N 0.322 121.341 121.223 -0.339 0.000 2.042 135 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 135 L C 2.816 179.476 176.870 -0.349 0.000 1.076 135 L CA 1.459 56.101 54.840 -0.330 0.000 0.749 135 L CB -0.603 41.222 42.059 -0.390 0.000 0.893 135 L HN 0.245 nan 8.230 nan 0.000 0.432 136 R N 0.089 120.305 120.500 -0.473 0.000 2.096 136 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 136 R C 2.208 178.350 176.300 -0.264 0.000 1.127 136 R CA 1.406 57.290 56.100 -0.360 0.000 0.968 136 R CB -0.331 29.683 30.300 -0.477 0.000 0.861 136 R HN 0.386 nan 8.270 nan 0.000 0.440 137 G N 0.153 108.775 108.800 -0.296 0.000 2.430 137 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.216 137 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.216 137 G C 1.370 176.099 174.900 -0.284 0.000 1.146 137 G CA 0.071 44.927 45.100 -0.407 0.000 0.793 137 G HN 0.207 nan 8.290 nan 0.000 0.537 138 L N 0.172 121.231 121.223 -0.273 0.000 2.217 138 L HA 0.039 4.378 4.340 -0.001 0.000 0.211 138 L C 2.785 179.438 176.870 -0.363 0.000 1.107 138 L CA 1.007 55.620 54.840 -0.378 0.000 0.783 138 L CB -0.188 41.617 42.059 -0.424 0.000 0.919 138 L HN 0.252 nan 8.230 nan 0.000 0.442 139 K N -0.168 120.107 120.400 -0.209 0.000 2.097 139 K HA -0.264 4.055 4.320 -0.001 0.000 0.206 139 K C 2.235 178.805 176.600 -0.051 0.000 1.049 139 K CA 1.596 57.831 56.287 -0.087 0.000 0.933 139 K CB -0.210 32.267 32.500 -0.038 0.000 0.717 139 K HN 0.201 nan 8.250 nan 0.000 0.442 140 Y N 1.272 121.432 120.300 -0.234 0.000 2.200 140 Y HA -0.125 4.424 4.550 -0.001 0.000 0.290 140 Y C 1.809 177.634 175.900 -0.125 0.000 1.137 140 Y CA 1.457 59.436 58.100 -0.202 0.000 1.163 140 Y CB -0.068 38.104 38.460 -0.479 0.000 0.988 140 Y HN -0.019 nan 8.280 nan 0.000 0.518 141 I N -0.256 120.254 120.570 -0.099 0.000 2.113 141 I HA -0.385 3.784 4.170 -0.001 0.000 0.238 141 I C 2.289 178.398 176.117 -0.013 0.000 1.070 141 I CA 2.023 63.273 61.300 -0.083 0.000 1.332 141 I CB -0.673 37.350 38.000 0.037 0.000 1.044 141 I HN 0.324 nan 8.210 nan 0.000 0.402 142 H N -0.030 119.018 119.070 -0.037 0.000 2.421 142 H HA -0.140 4.416 4.556 -0.001 0.000 0.298 142 H C 2.462 177.764 175.328 -0.043 0.000 1.087 142 H CA 1.224 57.262 56.048 -0.017 0.000 1.330 142 H CB -0.020 29.750 29.762 0.013 0.000 1.388 142 H HN 0.403 nan 8.280 nan 0.000 0.526 143 S N 0.484 116.207 115.700 0.039 0.000 2.469 143 S HA -0.021 4.448 4.470 -0.001 0.000 0.238 143 S C 1.847 176.425 174.600 -0.037 0.000 0.998 143 S CA 0.638 58.834 58.200 -0.007 0.000 0.957 143 S CB 0.132 63.309 63.200 -0.039 0.000 0.764 143 S HN 0.413 nan 8.310 nan 0.000 0.514 144 A N 0.680 123.453 122.820 -0.079 0.000 2.500 144 A HA 0.341 4.660 4.320 -0.001 0.000 0.267 144 A C 0.496 178.079 177.584 -0.003 0.000 1.290 144 A CA -0.020 51.979 52.037 -0.064 0.000 0.928 144 A CB -0.320 18.583 19.000 -0.162 0.000 1.066 144 A HN 0.373 nan 8.150 nan 0.000 0.516 145 D N -0.477 119.936 120.400 0.021 0.000 2.911 145 D HA -0.151 4.488 4.640 -0.001 0.000 0.227 145 D C -0.392 175.947 176.300 0.065 0.000 1.164 145 D CA 0.960 54.985 54.000 0.041 0.000 0.782 145 D CB -0.776 40.046 40.800 0.036 0.000 1.094 145 D HN 0.547 nan 8.370 nan 0.000 0.425 146 I N 1.100 121.705 120.570 0.058 0.000 2.359 146 I HA 0.350 4.519 4.170 -0.001 0.000 0.294 146 I C 0.808 177.051 176.117 0.210 0.000 0.987 146 I CA -0.597 60.740 61.300 0.061 0.000 1.225 146 I CB 1.504 39.430 38.000 -0.123 0.000 1.366 146 I HN -0.131 nan 8.210 nan 0.000 0.466 147 I N 5.132 125.827 120.570 0.208 0.000 2.404 147 I HA 0.176 4.346 4.170 -0.001 0.000 0.293 147 I C 1.153 177.441 176.117 0.285 0.000 0.992 147 I CA -0.538 60.919 61.300 0.262 0.000 1.149 147 I CB 1.652 39.776 38.000 0.206 0.000 1.315 147 I HN 0.683 nan 8.210 nan 0.000 0.446 148 H N 6.478 125.682 119.070 0.223 0.000 2.363 148 H HA 0.004 4.559 4.556 -0.001 0.000 0.301 148 H C 1.197 176.528 175.328 0.004 0.000 1.074 148 H CA 1.852 57.965 56.048 0.107 0.000 1.354 148 H CB 0.446 30.197 29.762 -0.019 0.000 1.397 148 H HN 0.656 nan 8.280 nan 0.000 0.516 149 R N -0.959 119.654 120.500 0.188 0.000 3.746 149 R HA -0.200 4.139 4.340 -0.001 0.000 0.465 149 R C -0.330 176.016 176.300 0.076 0.000 0.725 149 R CA 1.505 57.611 56.100 0.011 0.000 1.545 149 R CB -1.349 28.897 30.300 -0.090 0.000 2.197 149 R HN 0.374 nan 8.270 nan 0.000 0.438 150 D N 0.076 120.658 120.400 0.304 0.000 3.078 150 D HA 0.240 4.879 4.640 -0.001 0.000 0.363 150 D C -0.767 175.548 176.300 0.025 0.000 1.391 150 D CA -0.216 53.883 54.000 0.164 0.000 0.754 150 D CB 0.383 41.272 40.800 0.147 0.000 1.238 150 D HN 0.099 nan 8.370 nan 0.000 0.500 151 L N 1.341 122.439 121.223 -0.208 0.000 2.455 151 L HA 0.304 4.644 4.340 -0.001 0.000 0.272 151 L C 0.492 177.178 176.870 -0.306 0.000 1.174 151 L CA 0.565 55.148 54.840 -0.429 0.000 0.869 151 L CB 0.505 42.322 42.059 -0.402 0.000 1.130 151 L HN -0.010 nan 8.230 nan 0.000 0.474 152 K N 3.512 123.661 120.400 -0.417 0.000 2.555 152 K HA 0.319 4.638 4.320 -0.001 0.000 0.279 152 K C -2.162 174.131 176.600 -0.510 0.000 0.986 152 K CA -1.545 54.330 56.287 -0.687 0.000 0.880 152 K CB 1.810 33.992 32.500 -0.530 0.000 1.474 152 K HN 0.023 nan 8.250 nan 0.000 0.433 153 P HA -0.182 nan 4.420 nan 0.000 0.218 153 P C 0.946 178.124 177.300 -0.202 0.000 1.149 153 P CA 1.297 64.229 63.100 -0.281 0.000 0.817 153 P CB 0.195 31.779 31.700 -0.193 0.000 0.785 154 S N -2.114 113.463 115.700 -0.205 0.000 2.561 154 S HA 0.008 4.477 4.470 -0.001 0.000 0.225 154 S C 1.439 175.957 174.600 -0.138 0.000 0.977 154 S CA 0.568 58.685 58.200 -0.139 0.000 0.926 154 S CB -0.882 62.251 63.200 -0.112 0.000 0.769 154 S HN 0.062 nan 8.310 nan 0.000 0.533 155 N N 1.087 119.684 118.700 -0.172 0.000 2.270 155 N HA 0.334 5.073 4.740 -0.001 0.000 0.198 155 N C -0.713 174.699 175.510 -0.162 0.000 1.117 155 N CA 0.140 53.098 53.050 -0.153 0.000 0.845 155 N CB 0.340 38.737 38.487 -0.151 0.000 0.980 155 N HN 0.461 nan 8.380 nan 0.000 0.486 156 L N 0.898 122.025 121.223 -0.160 0.000 2.318 156 L HA 0.578 4.918 4.340 -0.001 0.000 0.277 156 L C -0.169 176.636 176.870 -0.107 0.000 1.008 156 L CA -0.824 53.930 54.840 -0.145 0.000 0.846 156 L CB 1.578 43.537 42.059 -0.166 0.000 1.220 156 L HN -0.129 nan 8.230 nan 0.000 0.423 157 A N 3.993 126.760 122.820 -0.088 0.000 2.331 157 A HA 0.794 5.113 4.320 -0.001 0.000 0.283 157 A C -0.351 177.195 177.584 -0.063 0.000 1.142 157 A CA -0.355 51.644 52.037 -0.064 0.000 0.812 157 A CB 1.077 20.049 19.000 -0.046 0.000 1.074 157 A HN 0.426 nan 8.150 nan 0.000 0.497 158 V N 2.928 122.814 119.914 -0.047 0.000 2.789 158 V HA 0.465 4.584 4.120 -0.001 0.000 0.311 158 V C -0.610 175.475 176.094 -0.015 0.000 1.073 158 V CA -0.858 61.419 62.300 -0.038 0.000 0.921 158 V CB 2.117 33.915 31.823 -0.042 0.000 1.009 158 V HN 1.133 nan 8.190 nan 0.000 0.426 159 N N 0.831 119.531 118.700 -0.001 0.000 2.531 159 N HA 0.308 5.047 4.740 -0.001 0.000 0.290 159 N C 0.771 176.295 175.510 0.023 0.000 1.257 159 N CA -0.673 52.385 53.050 0.013 0.000 0.863 159 N CB 0.832 39.331 38.487 0.019 0.000 1.320 159 N HN 0.710 nan 8.380 nan 0.000 0.538 160 E N -0.820 119.394 120.200 0.023 0.000 2.233 160 E HA -0.303 4.046 4.350 -0.001 0.000 0.210 160 E C -0.351 176.269 176.600 0.032 0.000 1.046 160 E CA 1.981 58.395 56.400 0.023 0.000 0.844 160 E CB -0.213 29.502 29.700 0.024 0.000 0.741 160 E HN 0.608 nan 8.360 nan 0.000 0.465 161 D N -0.975 119.454 120.400 0.048 0.000 2.370 161 D HA 0.066 4.705 4.640 -0.001 0.000 0.230 161 D C 0.379 176.759 176.300 0.133 0.000 1.143 161 D CA 0.235 54.276 54.000 0.069 0.000 0.834 161 D CB -0.177 40.663 40.800 0.067 0.000 0.944 161 D HN 0.227 nan 8.370 nan 0.000 0.504 162 C N 1.067 120.435 119.300 0.112 0.000 4.265 162 C HA -0.189 4.270 4.460 -0.001 0.000 0.287 162 C C 0.623 175.723 174.990 0.183 0.000 1.451 162 C CA -0.027 59.087 59.018 0.160 0.000 1.966 162 C CB -2.431 25.468 27.740 0.265 0.000 1.302 162 C HN 0.412 nan 8.230 nan 0.000 0.794 163 E N -0.056 120.218 120.200 0.125 0.000 2.324 163 E HA 0.416 4.765 4.350 -0.001 0.000 0.271 163 E C 0.033 176.596 176.600 -0.061 0.000 1.028 163 E CA 0.022 56.451 56.400 0.049 0.000 0.890 163 E CB 0.738 30.466 29.700 0.047 0.000 1.004 163 E HN 0.564 nan 8.360 nan 0.000 0.431 164 L N 3.465 124.597 121.223 -0.151 0.000 2.322 164 L HA 0.438 4.777 4.340 -0.001 0.000 0.279 164 L C -0.787 176.006 176.870 -0.128 0.000 1.036 164 L CA -0.477 54.270 54.840 -0.155 0.000 0.807 164 L CB 0.776 42.701 42.059 -0.223 0.000 1.226 164 L HN 0.404 nan 8.230 nan 0.000 0.433 165 K N 5.243 125.582 120.400 -0.102 0.000 2.482 165 K HA 0.506 4.825 4.320 -0.001 0.000 0.251 165 K C -1.265 175.297 176.600 -0.062 0.000 0.936 165 K CA -0.547 55.697 56.287 -0.072 0.000 0.791 165 K CB 2.248 34.708 32.500 -0.066 0.000 1.213 165 K HN 0.503 nan 8.250 nan 0.000 0.428 166 I N 4.823 125.375 120.570 -0.030 0.000 2.371 166 I HA 0.152 4.321 4.170 -0.001 0.000 0.290 166 I C -0.398 175.714 176.117 -0.009 0.000 1.028 166 I CA -0.466 60.806 61.300 -0.046 0.000 1.345 166 I CB 0.284 38.271 38.000 -0.021 0.000 1.407 166 I HN 0.268 nan 8.210 nan 0.000 0.501 167 L N 4.718 125.885 121.223 -0.094 0.000 2.267 167 L HA 0.523 4.863 4.340 -0.001 0.000 0.264 167 L C -0.573 176.148 176.870 -0.249 0.000 1.021 167 L CA -0.520 54.254 54.840 -0.110 0.000 0.861 167 L CB 0.611 42.623 42.059 -0.080 0.000 1.443 167 L HN 0.459 nan 8.230 nan 0.000 0.475 168 D N 0.458 120.722 120.400 -0.227 0.000 4.044 168 D HA -0.194 4.445 4.640 -0.001 0.000 0.242 168 D C -1.447 174.503 176.300 -0.585 0.000 1.076 168 D CA 0.927 54.755 54.000 -0.287 0.000 1.171 168 D CB -0.832 39.849 40.800 -0.197 0.000 0.866 168 D HN 0.134 nan 8.370 nan 0.000 0.413 169 F N 0.200 120.026 119.950 -0.206 0.000 2.546 169 F HA 0.578 5.104 4.527 -0.001 0.000 0.320 169 F C 1.612 177.319 175.800 -0.155 0.000 1.076 169 F CA -0.152 57.708 58.000 -0.233 0.000 0.928 169 F CB 2.083 40.988 39.000 -0.159 0.000 1.189 169 F HN 0.279 nan 8.300 nan 0.000 0.465 170 G N 2.295 111.149 108.800 0.090 0.000 2.244 170 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.274 170 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.274 170 G C -0.061 174.829 174.900 -0.017 0.000 1.002 170 G CA -0.014 45.110 45.100 0.041 0.000 0.740 170 G HN 0.501 nan 8.290 nan 0.000 0.516 171 L N 0.311 121.496 121.223 -0.064 0.000 2.371 171 L HA 0.530 4.869 4.340 -0.001 0.000 0.272 171 L C 1.407 178.210 176.870 -0.112 0.000 1.124 171 L CA -0.285 54.499 54.840 -0.092 0.000 0.816 171 L CB 0.998 42.977 42.059 -0.132 0.000 1.129 171 L HN 0.344 nan 8.230 nan 0.000 0.448 172 A N 2.753 125.509 122.820 -0.107 0.000 2.591 172 A HA 0.235 4.554 4.320 -0.001 0.000 0.244 172 A C 0.904 178.377 177.584 -0.185 0.000 1.031 172 A CA 0.350 52.312 52.037 -0.124 0.000 0.767 172 A CB -0.209 18.731 19.000 -0.099 0.000 0.942 172 A HN 0.882 nan 8.150 nan 0.000 0.514 173 R N 2.845 123.265 120.500 -0.133 0.000 2.758 173 R HA 0.124 4.463 4.340 -0.001 0.000 0.263 173 R C 0.270 176.476 176.300 -0.156 0.000 1.010 173 R CA 0.625 56.656 56.100 -0.115 0.000 1.114 173 R CB -0.460 29.819 30.300 -0.035 0.000 0.985 173 R HN 0.892 nan 8.270 nan 0.000 0.439 174 H N 1.120 120.174 119.070 -0.025 0.000 2.764 174 H HA 0.118 4.674 4.556 -0.001 0.000 0.341 174 H C 0.680 176.000 175.328 -0.014 0.000 1.072 174 H CA 0.851 56.885 56.048 -0.023 0.000 1.444 174 H CB 0.958 30.699 29.762 -0.034 0.000 1.458 174 H HN 0.887 nan 8.280 nan 0.000 0.572 175 T N -0.001 114.613 114.554 0.100 0.000 2.766 175 T HA -0.022 4.327 4.350 -0.001 0.000 0.295 175 T C 1.119 175.859 174.700 0.066 0.000 1.024 175 T CA -0.846 61.289 62.100 0.058 0.000 1.018 175 T CB 0.864 69.755 68.868 0.039 0.000 1.002 175 T HN 0.406 nan 8.240 nan 0.000 0.532 176 D N 0.134 120.560 120.400 0.044 0.000 2.178 176 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 176 D C 1.631 177.960 176.300 0.050 0.000 0.980 176 D CA 1.293 55.320 54.000 0.045 0.000 0.842 176 D CB -0.343 40.468 40.800 0.018 0.000 0.948 176 D HN 0.817 nan 8.370 nan 0.000 0.472 177 D N 0.268 120.691 120.400 0.037 0.000 2.312 177 D HA -0.093 4.547 4.640 -0.001 0.000 0.211 177 D C 1.659 177.975 176.300 0.025 0.000 0.964 177 D CA 0.662 54.680 54.000 0.031 0.000 0.877 177 D CB 0.194 41.008 40.800 0.023 0.000 0.924 177 D HN 0.106 nan 8.370 nan 0.000 0.515 178 E N -0.955 119.266 120.200 0.034 0.000 2.230 178 E HA 0.103 4.452 4.350 -0.001 0.000 0.192 178 E C 1.167 177.724 176.600 -0.070 0.000 0.987 178 E CA 0.503 56.910 56.400 0.012 0.000 0.841 178 E CB 0.154 29.919 29.700 0.110 0.000 0.783 178 E HN 0.310 nan 8.360 nan 0.000 0.481 179 M N 0.499 120.076 119.600 -0.039 0.000 2.637 179 M HA 0.123 4.602 4.480 -0.001 0.000 0.286 179 M C -0.522 175.759 176.300 -0.032 0.000 1.246 179 M CA 0.092 55.330 55.300 -0.104 0.000 0.978 179 M CB 1.056 33.605 32.600 -0.085 0.000 1.417 179 M HN -0.182 nan 8.290 nan 0.000 0.487 180 T N 0.781 115.350 114.554 0.025 0.000 2.837 180 T HA 0.663 5.013 4.350 -0.001 0.000 0.285 180 T C 0.557 175.280 174.700 0.037 0.000 0.984 180 T CA 0.343 62.498 62.100 0.092 0.000 1.049 180 T CB 1.520 70.437 68.868 0.081 0.000 0.947 180 T HN 0.698 nan 8.240 nan 0.000 0.472 181 G N 1.891 110.743 108.800 0.086 0.000 2.593 181 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.237 181 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.237 181 G C -0.567 174.429 174.900 0.159 0.000 1.312 181 G CA -0.462 44.710 45.100 0.120 0.000 0.896 181 G HN 0.762 nan 8.290 nan 0.000 0.574 182 Y N 1.659 122.021 120.300 0.103 0.000 2.603 182 Y HA 0.447 4.996 4.550 -0.001 0.000 0.341 182 Y C 0.956 176.891 175.900 0.058 0.000 1.272 182 Y CA 0.057 58.308 58.100 0.252 0.000 1.891 182 Y CB -0.400 38.212 38.460 0.254 0.000 1.910 182 Y HN 1.002 nan 8.280 nan 0.000 0.432 183 V N 0.710 120.296 119.914 -0.547 0.000 2.638 183 V HA 0.696 4.816 4.120 -0.001 0.000 0.306 183 V C 0.719 175.671 176.094 -1.902 0.000 1.052 183 V CA -0.479 61.216 62.300 -1.009 0.000 0.885 183 V CB 1.074 32.594 31.823 -0.505 0.000 0.999 183 V HN 0.458 nan 8.190 nan 0.000 0.424 184 A N 2.749 124.471 122.820 -1.829 0.000 2.186 184 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 184 A C 1.920 179.211 177.584 -0.488 0.000 1.159 184 A CA 2.131 53.480 52.037 -1.147 0.000 0.680 184 A CB -0.849 17.934 19.000 -0.360 0.000 0.787 184 A HN 1.482 nan 8.150 nan 0.000 0.467 185 T N -3.964 110.256 114.554 -0.556 0.000 3.118 185 T HA 0.080 4.429 4.350 -0.001 0.000 0.260 185 T C 1.523 176.012 174.700 -0.353 0.000 1.139 185 T CA 1.056 62.901 62.100 -0.425 0.000 1.085 185 T CB -0.022 68.539 68.868 -0.511 0.000 0.934 185 T HN 0.523 nan 8.240 nan 0.000 0.518 186 R N -1.483 118.780 120.500 -0.394 0.000 2.517 186 R HA 0.191 4.531 4.340 -0.001 0.000 0.265 186 R C 0.910 177.181 176.300 -0.047 0.000 0.921 186 R CA -0.268 55.683 56.100 -0.248 0.000 1.054 186 R CB 0.302 30.394 30.300 -0.346 0.000 1.340 186 R HN 0.322 nan 8.270 nan 0.000 0.551 187 W N 0.128 121.351 121.300 -0.129 0.000 2.525 187 W HA -0.060 4.600 4.660 -0.001 0.000 0.259 187 W C 0.606 176.955 176.519 -0.284 0.000 1.253 187 W CA 0.575 57.771 57.345 -0.248 0.000 1.262 187 W CB -0.475 28.712 29.460 -0.455 0.000 1.122 187 W HN 0.148 nan 8.180 nan 0.000 0.607 188 Y N -0.357 120.094 120.300 0.251 0.000 2.458 188 Y HA 0.228 4.777 4.550 -0.001 0.000 0.256 188 Y C 1.216 177.273 175.900 0.261 0.000 1.159 188 Y CA -0.302 57.940 58.100 0.236 0.000 1.261 188 Y CB -0.201 38.327 38.460 0.113 0.000 1.119 188 Y HN -0.361 nan 8.280 nan 0.000 0.524 189 R N 1.079 121.739 120.500 0.267 0.000 2.490 189 R HA 0.549 4.889 4.340 -0.001 0.000 0.278 189 R C 0.164 176.453 176.300 -0.017 0.000 1.069 189 R CA -0.346 55.822 56.100 0.113 0.000 1.080 189 R CB 0.721 31.003 30.300 -0.031 0.000 1.030 189 R HN 0.106 nan 8.270 nan 0.000 0.491 190 A N 4.081 126.754 122.820 -0.245 0.000 2.425 190 A HA 0.187 4.506 4.320 -0.001 0.000 0.249 190 A C -1.321 175.812 177.584 -0.751 0.000 1.084 190 A CA -1.328 50.200 52.037 -0.849 0.000 0.781 190 A CB 0.117 18.831 19.000 -0.478 0.000 1.019 190 A HN 0.554 nan 8.150 nan 0.000 0.490 191 P HA -0.239 nan 4.420 nan 0.000 0.216 191 P C 1.083 177.729 177.300 -1.090 0.000 1.150 191 P CA 1.665 64.200 63.100 -0.942 0.000 0.837 191 P CB 0.033 31.147 31.700 -0.978 0.000 0.786 192 E N 1.279 120.995 120.200 -0.806 0.000 2.160 192 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 192 E C 2.055 178.463 176.600 -0.320 0.000 0.991 192 E CA 1.417 57.533 56.400 -0.474 0.000 0.810 192 E CB -1.125 28.546 29.700 -0.049 0.000 0.742 192 E HN 0.448 nan 8.360 nan 0.000 0.466 193 I N -2.823 117.579 120.570 -0.281 0.000 3.860 193 I HA 0.205 4.375 4.170 -0.001 0.000 0.319 193 I C 2.454 178.466 176.117 -0.176 0.000 1.279 193 I CA 0.031 61.245 61.300 -0.143 0.000 1.220 193 I CB -0.002 37.914 38.000 -0.139 0.000 1.027 193 I HN -0.059 nan 8.210 nan 0.000 0.428 194 M N 1.038 120.468 119.600 -0.283 0.000 2.334 194 M HA 0.144 4.623 4.480 -0.001 0.000 0.266 194 M C 0.896 177.133 176.300 -0.105 0.000 1.082 194 M CA 1.710 56.903 55.300 -0.180 0.000 1.141 194 M CB 0.296 32.752 32.600 -0.240 0.000 1.380 194 M HN 0.328 nan 8.290 nan 0.000 0.440 195 L N 0.396 121.438 121.223 -0.303 0.000 3.014 195 L HA 0.259 4.598 4.340 -0.001 0.000 0.263 195 L C -0.151 176.652 176.870 -0.112 0.000 1.207 195 L CA -0.385 54.328 54.840 -0.212 0.000 1.017 195 L CB 0.113 42.000 42.059 -0.286 0.000 1.360 195 L HN 0.271 nan 8.230 nan 0.000 0.560 196 N N 0.050 118.684 118.700 -0.109 0.000 2.699 196 N HA -0.249 4.490 4.740 -0.001 0.000 0.256 196 N C 0.461 176.057 175.510 0.144 0.000 0.993 196 N CA 0.679 53.735 53.050 0.010 0.000 0.759 196 N CB -0.718 37.780 38.487 0.018 0.000 0.906 196 N HN 0.469 nan 8.380 nan 0.000 0.541 197 W N -0.100 121.188 121.300 -0.020 0.000 2.388 197 W HA 0.079 4.738 4.660 -0.001 0.000 0.294 197 W C 1.830 178.322 176.519 -0.045 0.000 1.212 197 W CA 0.724 58.053 57.345 -0.027 0.000 1.271 197 W CB -0.243 29.202 29.460 -0.024 0.000 1.126 197 W HN 0.395 nan 8.180 nan 0.000 0.535 198 M N -2.900 116.812 119.600 0.186 0.000 3.331 198 M HA 0.340 4.819 4.480 -0.001 0.000 0.281 198 M C -0.931 175.367 176.300 -0.004 0.000 1.338 198 M CA -0.838 54.499 55.300 0.063 0.000 0.827 198 M CB 1.946 34.613 32.600 0.111 0.000 1.674 198 M HN -0.339 nan 8.290 nan 0.000 0.477 199 H N 2.373 121.435 119.070 -0.014 0.000 2.934 199 H HA 0.302 4.857 4.556 -0.001 0.000 0.273 199 H C -1.128 174.108 175.328 -0.153 0.000 1.121 199 H CA 0.214 56.174 56.048 -0.147 0.000 1.451 199 H CB -0.244 29.420 29.762 -0.163 0.000 1.469 199 H HN 0.538 nan 8.280 nan 0.000 0.476 200 Y N 2.996 123.377 120.300 0.136 0.000 2.457 200 Y HA 0.113 4.663 4.550 -0.001 0.000 0.341 200 Y C 0.398 176.329 175.900 0.051 0.000 1.240 200 Y CA -1.000 57.140 58.100 0.066 0.000 1.437 200 Y CB 0.398 38.877 38.460 0.031 0.000 1.328 200 Y HN 0.518 nan 8.280 nan 0.000 0.588 201 N N 1.327 120.200 118.700 0.288 0.000 3.002 201 N HA 0.132 4.872 4.740 -0.001 0.000 0.331 201 N C 0.382 175.991 175.510 0.164 0.000 1.384 201 N CA -0.397 52.753 53.050 0.167 0.000 0.780 201 N CB 0.439 38.960 38.487 0.057 0.000 1.492 201 N HN 0.871 nan 8.380 nan 0.000 0.608 202 Q N -1.236 118.555 119.800 -0.016 0.000 2.364 202 Q HA -0.093 4.246 4.340 -0.001 0.000 0.209 202 Q C 0.567 176.476 176.000 -0.152 0.000 0.977 202 Q CA 1.865 57.528 55.803 -0.233 0.000 0.885 202 Q CB -0.915 27.381 28.738 -0.736 0.000 0.941 202 Q HN 0.769 nan 8.270 nan 0.000 0.464 203 T N -0.991 113.559 114.554 -0.006 0.000 3.163 203 T HA 0.028 4.377 4.350 -0.001 0.000 0.260 203 T C 1.802 176.596 174.700 0.157 0.000 1.156 203 T CA 0.631 62.789 62.100 0.096 0.000 1.072 203 T CB -0.316 68.619 68.868 0.111 0.000 0.937 203 T HN 0.339 nan 8.240 nan 0.000 0.528 204 V N -0.101 119.886 119.914 0.123 0.000 2.515 204 V HA -0.119 4.000 4.120 -0.001 0.000 0.250 204 V C 2.098 178.294 176.094 0.171 0.000 1.058 204 V CA 1.550 63.913 62.300 0.106 0.000 1.064 204 V CB -0.678 31.135 31.823 -0.017 0.000 0.675 204 V HN 0.230 nan 8.190 nan 0.000 0.461 205 D N 0.738 121.247 120.400 0.182 0.000 2.144 205 D HA -0.069 4.571 4.640 -0.001 0.000 0.200 205 D C 2.234 178.647 176.300 0.189 0.000 0.978 205 D CA 1.375 55.491 54.000 0.193 0.000 0.833 205 D CB -0.120 40.862 40.800 0.303 0.000 0.961 205 D HN 0.384 nan 8.370 nan 0.000 0.470 206 I N 0.523 121.229 120.570 0.225 0.000 2.286 206 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 206 I C 2.344 178.577 176.117 0.194 0.000 1.115 206 I CA 0.718 62.127 61.300 0.182 0.000 1.392 206 I CB -0.840 37.269 38.000 0.181 0.000 1.065 206 I HN 0.290 nan 8.210 nan 0.000 0.418 207 W N 1.979 123.333 121.300 0.090 0.000 2.358 207 W HA -0.206 4.454 4.660 -0.001 0.000 0.303 207 W C 2.490 179.082 176.519 0.122 0.000 1.208 207 W CA 1.649 59.059 57.345 0.108 0.000 1.274 207 W CB -0.319 29.197 29.460 0.092 0.000 1.138 207 W HN 0.074 nan 8.180 nan 0.000 0.515 208 S N 0.800 116.694 115.700 0.323 0.000 2.382 208 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 208 S C 1.851 176.510 174.600 0.098 0.000 1.027 208 S CA 1.648 59.991 58.200 0.239 0.000 0.991 208 S CB -0.645 62.656 63.200 0.168 0.000 0.823 208 S HN 0.126 nan 8.310 nan 0.000 0.469 209 V N 1.594 121.533 119.914 0.043 0.000 2.407 209 V HA -0.128 3.992 4.120 -0.001 0.000 0.248 209 V C 2.607 178.681 176.094 -0.032 0.000 1.055 209 V CA 1.865 64.161 62.300 -0.007 0.000 1.049 209 V CB -1.461 30.355 31.823 -0.011 0.000 0.662 209 V HN 0.583 nan 8.190 nan 0.000 0.455 210 G N -1.163 107.586 108.800 -0.084 0.000 2.418 210 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 210 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 210 G C 1.715 176.505 174.900 -0.185 0.000 1.158 210 G CA 1.281 46.284 45.100 -0.162 0.000 0.771 210 G HN 0.539 nan 8.290 nan 0.000 0.545 211 C N 0.257 119.455 119.300 -0.170 0.000 2.425 211 C HA 0.073 4.532 4.460 -0.001 0.000 0.277 211 C C 2.803 177.811 174.990 0.029 0.000 1.280 211 C CA 0.333 59.285 59.018 -0.109 0.000 1.744 211 C CB -0.900 26.860 27.740 0.033 0.000 1.989 211 C HN 0.467 nan 8.230 nan 0.000 0.491 212 I N 0.168 120.798 120.570 0.099 0.000 2.233 212 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 212 I C 2.652 178.779 176.117 0.018 0.000 1.093 212 I CA 1.523 62.884 61.300 0.102 0.000 1.380 212 I CB -0.470 37.544 38.000 0.024 0.000 1.067 212 I HN 0.332 nan 8.210 nan 0.000 0.413 213 M N 0.838 120.421 119.600 -0.028 0.000 2.108 213 M HA -0.234 4.246 4.480 -0.001 0.000 0.261 213 M C 2.361 178.594 176.300 -0.111 0.000 1.066 213 M CA 2.250 57.520 55.300 -0.049 0.000 1.107 213 M CB -0.118 32.443 32.600 -0.064 0.000 1.356 213 M HN 0.265 nan 8.290 nan 0.000 0.406 214 A N -0.235 122.481 122.820 -0.174 0.000 1.933 214 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 214 A C 1.936 179.489 177.584 -0.050 0.000 1.175 214 A CA 1.988 53.904 52.037 -0.201 0.000 0.628 214 A CB -0.852 18.034 19.000 -0.190 0.000 0.814 214 A HN 0.712 nan 8.150 nan 0.000 0.444 215 E N -0.103 120.076 120.200 -0.034 0.000 2.077 215 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 215 E C 1.890 178.503 176.600 0.021 0.000 0.989 215 E CA 1.065 57.467 56.400 0.002 0.000 0.800 215 E CB -0.207 29.527 29.700 0.057 0.000 0.746 215 E HN 0.630 nan 8.360 nan 0.000 0.452 216 L N 0.558 121.795 121.223 0.024 0.000 2.131 216 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 216 L C 2.431 179.326 176.870 0.042 0.000 1.092 216 L CA 0.683 55.546 54.840 0.039 0.000 0.759 216 L CB -0.287 41.801 42.059 0.049 0.000 0.903 216 L HN 0.261 nan 8.230 nan 0.000 0.435 217 L N -0.714 120.520 121.223 0.018 0.000 2.131 217 L HA -0.100 4.240 4.340 -0.001 0.000 0.206 217 L C 2.565 179.464 176.870 0.050 0.000 1.087 217 L CA 1.710 56.563 54.840 0.022 0.000 0.767 217 L CB -0.553 41.479 42.059 -0.046 0.000 0.917 217 L HN 0.424 nan 8.230 nan 0.000 0.441 218 T N -4.894 109.694 114.554 0.056 0.000 2.990 218 T HA 0.219 4.569 4.350 -0.001 0.000 0.250 218 T C 1.450 176.161 174.700 0.019 0.000 1.041 218 T CA 0.505 62.635 62.100 0.050 0.000 1.010 218 T CB 0.751 69.653 68.868 0.056 0.000 1.003 218 T HN 0.375 nan 8.240 nan 0.000 0.499 219 G N 2.049 110.861 108.800 0.020 0.000 2.153 219 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.252 219 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.252 219 G C -0.049 174.849 174.900 -0.003 0.000 0.994 219 G CA -0.059 45.050 45.100 0.016 0.000 0.698 219 G HN 0.675 nan 8.290 nan 0.000 0.521 220 R N -0.105 120.380 120.500 -0.027 0.000 2.686 220 R HA 0.508 4.848 4.340 -0.001 0.000 0.283 220 R C -0.035 176.195 176.300 -0.116 0.000 0.978 220 R CA -0.513 55.546 56.100 -0.068 0.000 0.897 220 R CB 0.733 30.977 30.300 -0.092 0.000 1.192 220 R HN 0.144 nan 8.270 nan 0.000 0.457 221 T N 3.053 117.505 114.554 -0.170 0.000 2.871 221 T HA -0.042 4.307 4.350 -0.001 0.000 0.296 221 T C 1.666 176.150 174.700 -0.360 0.000 0.998 221 T CA -0.079 61.850 62.100 -0.285 0.000 1.162 221 T CB 0.367 68.919 68.868 -0.526 0.000 0.947 221 T HN 0.371 nan 8.240 nan 0.000 0.536 222 L N 3.124 124.103 121.223 -0.405 0.000 2.046 222 L HA 0.150 4.490 4.340 -0.001 0.000 0.208 222 L C 0.362 176.781 176.870 -0.753 0.000 1.077 222 L CA 1.820 56.294 54.840 -0.610 0.000 0.747 222 L CB -0.213 41.381 42.059 -0.775 0.000 0.896 222 L HN 0.636 nan 8.230 nan 0.000 0.432 223 F N 0.896 120.674 119.950 -0.288 0.000 2.584 223 F HA 0.391 4.917 4.527 -0.001 0.000 0.328 223 F C -2.125 173.363 175.800 -0.520 0.000 1.407 223 F CA -2.599 55.246 58.000 -0.257 0.000 1.145 223 F CB 0.217 39.170 39.000 -0.077 0.000 1.440 223 F HN 0.018 nan 8.300 nan 0.000 0.580 224 P HA 0.141 nan 4.420 nan 0.000 0.230 224 P C 0.599 177.637 177.300 -0.437 0.000 1.791 224 P CA 0.271 62.577 63.100 -1.324 0.000 1.020 224 P CB 0.346 31.408 31.700 -1.063 0.000 1.977 225 G N 1.485 110.218 108.800 -0.112 0.000 2.491 225 G HA2 0.193 4.152 3.960 -0.001 0.000 0.242 225 G HA3 0.193 4.152 3.960 -0.001 0.000 0.242 225 G C 1.191 176.354 174.900 0.439 0.000 1.266 225 G CA -0.187 45.033 45.100 0.200 0.000 0.844 225 G HN 0.343 nan 8.290 nan 0.000 0.571 226 T N -1.817 112.950 114.554 0.356 0.000 3.113 226 T HA 0.192 4.542 4.350 -0.001 0.000 0.256 226 T C 0.387 175.248 174.700 0.269 0.000 1.131 226 T CA 0.847 63.179 62.100 0.387 0.000 1.074 226 T CB -0.340 68.648 68.868 0.199 0.000 0.944 226 T HN 0.771 nan 8.240 nan 0.000 0.516 227 D N -2.149 118.378 120.400 0.213 0.000 2.769 227 D HA 0.148 4.788 4.640 -0.001 0.000 0.309 227 D C 0.395 176.784 176.300 0.149 0.000 1.315 227 D CA -0.894 53.210 54.000 0.174 0.000 0.780 227 D CB -0.019 40.885 40.800 0.173 0.000 1.312 227 D HN -0.030 nan 8.370 nan 0.000 0.437 228 H N -0.567 118.531 119.070 0.045 0.000 2.390 228 H HA -0.086 4.469 4.556 -0.001 0.000 0.298 228 H C 1.393 176.741 175.328 0.033 0.000 1.106 228 H CA 1.344 57.402 56.048 0.018 0.000 1.297 228 H CB 0.134 29.885 29.762 -0.019 0.000 1.375 228 H HN 0.291 nan 8.280 nan 0.000 0.509 229 I N 0.878 121.555 120.570 0.178 0.000 2.193 229 I HA -0.193 3.976 4.170 -0.001 0.000 0.240 229 I C 2.368 178.570 176.117 0.142 0.000 1.084 229 I CA 1.185 62.574 61.300 0.148 0.000 1.365 229 I CB -1.060 37.001 38.000 0.101 0.000 1.064 229 I HN 0.185 nan 8.210 nan 0.000 0.410 230 D N 0.538 121.013 120.400 0.125 0.000 2.133 230 D HA -0.285 4.354 4.640 -0.001 0.000 0.195 230 D C 2.248 178.607 176.300 0.099 0.000 0.997 230 D CA 1.518 55.585 54.000 0.111 0.000 0.840 230 D CB -0.002 40.868 40.800 0.115 0.000 0.947 230 D HN 0.314 nan 8.370 nan 0.000 0.452 231 Q N -0.859 119.000 119.800 0.099 0.000 2.119 231 Q HA -0.132 4.208 4.340 -0.001 0.000 0.201 231 Q C 2.176 178.168 176.000 -0.013 0.000 0.972 231 Q CA 0.885 56.724 55.803 0.060 0.000 0.847 231 Q CB -0.142 28.636 28.738 0.067 0.000 0.903 231 Q HN 0.395 nan 8.270 nan 0.000 0.433 232 L N 0.957 122.195 121.223 0.024 0.000 2.046 232 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 232 L C 1.898 178.789 176.870 0.035 0.000 1.077 232 L CA 1.826 56.676 54.840 0.017 0.000 0.747 232 L CB -0.244 41.899 42.059 0.140 0.000 0.896 232 L HN 0.034 nan 8.230 nan 0.000 0.432 233 K N -0.494 119.952 120.400 0.077 0.000 2.063 233 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 233 K C 2.063 178.697 176.600 0.057 0.000 1.048 233 K CA 1.919 58.249 56.287 0.072 0.000 0.928 233 K CB -0.455 32.095 32.500 0.083 0.000 0.713 233 K HN 0.368 nan 8.250 nan 0.000 0.442 234 L N 0.688 121.947 121.223 0.059 0.000 2.083 234 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 234 L C 2.368 179.310 176.870 0.121 0.000 1.083 234 L CA 1.022 55.934 54.840 0.120 0.000 0.752 234 L CB -0.428 41.746 42.059 0.192 0.000 0.899 234 L HN 0.177 nan 8.230 nan 0.000 0.433 235 I N -0.238 120.231 120.570 -0.169 0.000 2.202 235 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 235 I C 2.344 178.477 176.117 0.027 0.000 1.091 235 I CA 1.337 62.399 61.300 -0.397 0.000 1.368 235 I CB -0.157 37.529 38.000 -0.524 0.000 1.058 235 I HN 0.205 nan 8.210 nan 0.000 0.410 236 L N 0.088 121.341 121.223 0.050 0.000 2.217 236 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 236 L C 2.646 179.581 176.870 0.108 0.000 1.107 236 L CA 0.682 55.582 54.840 0.100 0.000 0.783 236 L CB -0.550 41.556 42.059 0.079 0.000 0.919 236 L HN 0.210 nan 8.230 nan 0.000 0.442 237 R N 0.921 121.481 120.500 0.100 0.000 2.081 237 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 237 R C 2.079 178.445 176.300 0.109 0.000 1.131 237 R CA 1.609 57.762 56.100 0.087 0.000 0.960 237 R CB -0.539 29.804 30.300 0.072 0.000 0.856 237 R HN 0.217 nan 8.270 nan 0.000 0.436 238 L N -0.170 121.153 121.223 0.167 0.000 2.068 238 L HA 0.023 4.362 4.340 -0.001 0.000 0.204 238 L C 1.790 178.827 176.870 0.278 0.000 1.076 238 L CA 1.642 56.581 54.840 0.164 0.000 0.753 238 L CB -0.097 42.080 42.059 0.197 0.000 0.910 238 L HN 0.187 nan 8.230 nan 0.000 0.439 239 V N -2.342 117.767 119.914 0.326 0.000 3.647 239 V HA 0.586 4.706 4.120 -0.001 0.000 0.279 239 V C 0.857 177.091 176.094 0.233 0.000 1.314 239 V CA 0.014 62.526 62.300 0.353 0.000 1.125 239 V CB -1.223 30.852 31.823 0.421 0.000 0.907 239 V HN 0.592 nan 8.190 nan 0.000 0.434 240 G N 1.257 110.163 108.800 0.177 0.000 2.716 240 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.686 240 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.686 240 G C -0.192 174.767 174.900 0.098 0.000 1.337 240 G CA -0.252 44.919 45.100 0.120 0.000 0.829 240 G HN 1.397 nan 8.290 nan 0.000 0.599 241 T N 0.501 115.090 114.554 0.058 0.000 2.856 241 T HA 0.543 4.892 4.350 -0.001 0.000 0.306 241 T C -1.816 172.897 174.700 0.021 0.000 1.062 241 T CA -0.464 61.653 62.100 0.028 0.000 1.083 241 T CB 0.977 69.839 68.868 -0.010 0.000 0.984 241 T HN 0.551 nan 8.240 nan 0.000 0.542 242 P HA 0.350 nan 4.420 nan 0.000 0.269 242 P C 0.475 177.754 177.300 -0.035 0.000 1.209 242 P CA -0.179 62.905 63.100 -0.028 0.000 0.776 242 P CB 0.213 31.843 31.700 -0.117 0.000 0.876 243 G N 0.598 109.387 108.800 -0.018 0.000 2.535 243 G HA2 0.408 4.367 3.960 -0.001 0.000 0.303 243 G HA3 0.408 4.367 3.960 -0.001 0.000 0.303 243 G C 1.049 175.928 174.900 -0.035 0.000 1.237 243 G CA -0.101 44.988 45.100 -0.018 0.000 0.986 243 G HN 0.467 nan 8.290 nan 0.000 0.494 244 A N -0.489 122.313 122.820 -0.030 0.000 1.892 244 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 244 A C 2.049 179.613 177.584 -0.033 0.000 1.188 244 A CA 2.274 54.290 52.037 -0.035 0.000 0.631 244 A CB -0.693 18.292 19.000 -0.025 0.000 0.822 244 A HN 0.766 nan 8.150 nan 0.000 0.447 245 E N -0.972 119.216 120.200 -0.019 0.000 2.049 245 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 245 E C 2.003 178.593 176.600 -0.017 0.000 1.007 245 E CA 1.446 57.839 56.400 -0.011 0.000 0.809 245 E CB -0.349 29.353 29.700 0.003 0.000 0.749 245 E HN 0.511 nan 8.360 nan 0.000 0.450 246 L N 1.196 122.408 121.223 -0.019 0.000 2.046 246 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 246 L C 2.150 178.975 176.870 -0.076 0.000 1.077 246 L CA 1.446 56.271 54.840 -0.025 0.000 0.747 246 L CB -0.427 41.624 42.059 -0.013 0.000 0.896 246 L HN 0.135 nan 8.230 nan 0.000 0.432 247 L N -0.458 120.700 121.223 -0.107 0.000 2.013 247 L HA -0.320 4.019 4.340 -0.001 0.000 0.212 247 L C 2.617 179.419 176.870 -0.114 0.000 1.073 247 L CA 1.955 56.704 54.840 -0.151 0.000 0.753 247 L CB -0.673 41.306 42.059 -0.133 0.000 0.890 247 L HN 0.302 nan 8.230 nan 0.000 0.432 248 K N 0.193 120.551 120.400 -0.071 0.000 2.160 248 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 248 K C 1.877 178.452 176.600 -0.040 0.000 1.047 248 K CA 1.378 57.635 56.287 -0.049 0.000 0.930 248 K CB -0.192 32.289 32.500 -0.030 0.000 0.720 248 K HN 0.382 nan 8.250 nan 0.000 0.450 249 K N 0.656 121.036 120.400 -0.034 0.000 2.504 249 K HA 0.040 4.359 4.320 -0.001 0.000 0.195 249 K C 0.466 177.062 176.600 -0.007 0.000 1.036 249 K CA 0.404 56.687 56.287 -0.007 0.000 0.984 249 K CB 0.029 32.539 32.500 0.017 0.000 0.788 249 K HN 0.143 nan 8.250 nan 0.000 0.488 250 I N 1.940 122.473 120.570 -0.061 0.000 2.308 250 I HA -0.026 4.143 4.170 -0.001 0.000 0.293 250 I C 0.961 177.046 176.117 -0.052 0.000 1.078 250 I CA -0.220 61.035 61.300 -0.076 0.000 1.292 250 I CB 1.438 39.272 38.000 -0.276 0.000 1.423 250 I HN 0.048 nan 8.210 nan 0.000 0.493 251 S N 2.766 118.461 115.700 -0.008 0.000 2.348 251 S HA -0.121 4.348 4.470 -0.001 0.000 0.221 251 S C 1.062 175.652 174.600 -0.015 0.000 1.033 251 S CA 0.713 58.905 58.200 -0.014 0.000 1.010 251 S CB -0.145 63.044 63.200 -0.019 0.000 0.891 251 S HN 0.684 nan 8.310 nan 0.000 0.442 252 S N 2.559 118.264 115.700 0.007 0.000 2.808 252 S HA -0.034 4.436 4.470 -0.001 0.000 0.342 252 S C 1.151 175.745 174.600 -0.011 0.000 1.154 252 S CA -0.108 58.103 58.200 0.018 0.000 1.476 252 S CB -0.071 63.179 63.200 0.083 0.000 1.290 252 S HN 0.474 nan 8.310 nan 0.000 0.582 253 E N 2.826 123.017 120.200 -0.016 0.000 2.265 253 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 253 E C 1.938 178.531 176.600 -0.012 0.000 0.996 253 E CA 1.100 57.485 56.400 -0.025 0.000 0.832 253 E CB -0.025 29.664 29.700 -0.019 0.000 0.756 253 E HN 0.609 nan 8.360 nan 0.000 0.491 254 S N -0.498 115.206 115.700 0.008 0.000 2.387 254 S HA -0.043 4.426 4.470 -0.001 0.000 0.226 254 S C 1.946 176.581 174.600 0.057 0.000 1.026 254 S CA 0.986 59.202 58.200 0.027 0.000 0.972 254 S CB -0.132 63.082 63.200 0.023 0.000 0.814 254 S HN 0.439 nan 8.310 nan 0.000 0.477 255 A N 1.946 124.800 122.820 0.056 0.000 1.858 255 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 255 A C 2.183 179.730 177.584 -0.062 0.000 1.190 255 A CA 1.693 53.779 52.037 0.083 0.000 0.617 255 A CB -0.865 18.205 19.000 0.117 0.000 0.827 255 A HN 0.596 nan 8.150 nan 0.000 0.443 256 R N -0.543 119.867 120.500 -0.150 0.000 2.139 256 R HA -0.172 4.167 4.340 -0.001 0.000 0.243 256 R C 1.947 178.174 176.300 -0.121 0.000 1.145 256 R CA 1.640 57.620 56.100 -0.201 0.000 0.976 256 R CB -0.240 29.967 30.300 -0.155 0.000 0.866 256 R HN 0.549 nan 8.270 nan 0.000 0.449 257 N N -0.484 118.190 118.700 -0.044 0.000 2.300 257 N HA -0.169 4.571 4.740 -0.001 0.000 0.179 257 N C 1.361 176.887 175.510 0.027 0.000 1.016 257 N CA 0.865 53.909 53.050 -0.011 0.000 0.876 257 N CB -0.114 38.383 38.487 0.016 0.000 0.979 257 N HN 0.287 nan 8.380 nan 0.000 0.432 258 Y N 1.388 121.657 120.300 -0.050 0.000 2.220 258 Y HA 0.073 4.623 4.550 -0.001 0.000 0.291 258 Y C 2.134 178.014 175.900 -0.033 0.000 1.129 258 Y CA 1.027 59.114 58.100 -0.021 0.000 1.161 258 Y CB -0.488 37.982 38.460 0.016 0.000 0.997 258 Y HN -0.052 nan 8.280 nan 0.000 0.522 259 I N 0.558 120.947 120.570 -0.301 0.000 2.208 259 I HA -0.385 3.784 4.170 -0.001 0.000 0.245 259 I C 2.185 178.125 176.117 -0.295 0.000 1.097 259 I CA 1.814 62.893 61.300 -0.368 0.000 1.363 259 I CB -0.525 37.271 38.000 -0.341 0.000 1.051 259 I HN 0.308 nan 8.210 nan 0.000 0.413 260 Q N 0.151 119.824 119.800 -0.210 0.000 2.500 260 Q HA -0.133 4.206 4.340 -0.001 0.000 0.213 260 Q C 2.204 178.123 176.000 -0.136 0.000 0.974 260 Q CA 1.492 57.206 55.803 -0.148 0.000 0.918 260 Q CB -0.173 28.501 28.738 -0.106 0.000 0.980 260 Q HN 0.647 nan 8.270 nan 0.000 0.505 261 S N -0.270 115.319 115.700 -0.185 0.000 2.458 261 S HA 0.057 4.527 4.470 -0.001 0.000 0.223 261 S C 0.911 175.419 174.600 -0.153 0.000 1.019 261 S CA -0.228 57.889 58.200 -0.138 0.000 0.937 261 S CB -0.081 63.061 63.200 -0.098 0.000 0.788 261 S HN 0.165 nan 8.310 nan 0.000 0.511 262 L N 2.790 123.873 121.223 -0.234 0.000 2.397 262 L HA 0.274 4.614 4.340 -0.001 0.000 0.271 262 L C 0.242 177.054 176.870 -0.097 0.000 1.148 262 L CA -0.496 54.242 54.840 -0.169 0.000 0.825 262 L CB 0.366 42.298 42.059 -0.212 0.000 1.117 262 L HN 0.081 nan 8.230 nan 0.000 0.456 263 T N 2.827 117.347 114.554 -0.057 0.000 2.902 263 T HA 0.033 4.383 4.350 -0.001 0.000 0.301 263 T C 0.250 174.931 174.700 -0.032 0.000 1.012 263 T CA -0.436 61.643 62.100 -0.036 0.000 1.151 263 T CB 0.273 69.130 68.868 -0.018 0.000 0.946 263 T HN 0.456 nan 8.240 nan 0.000 0.542 264 Q N 2.508 122.291 119.800 -0.028 0.000 2.428 264 Q HA 0.316 4.655 4.340 -0.001 0.000 0.276 264 Q C -0.269 175.730 176.000 -0.002 0.000 1.059 264 Q CA 0.450 56.242 55.803 -0.018 0.000 0.923 264 Q CB 0.416 29.145 28.738 -0.016 0.000 1.283 264 Q HN 0.602 nan 8.270 nan 0.000 0.447 265 M N 2.173 121.779 119.600 0.010 0.000 2.371 265 M HA 0.406 4.885 4.480 -0.001 0.000 0.287 265 M C -2.551 173.773 176.300 0.040 0.000 1.149 265 M CA -2.012 53.303 55.300 0.025 0.000 0.929 265 M CB 2.682 35.302 32.600 0.033 0.000 1.683 265 M HN 0.403 nan 8.290 nan 0.000 0.470 266 P HA 0.232 nan 4.420 nan 0.000 0.279 266 P C -1.369 175.981 177.300 0.084 0.000 1.252 266 P CA -0.542 62.591 63.100 0.055 0.000 0.811 266 P CB 1.107 32.833 31.700 0.045 0.000 1.035 267 K N 2.366 122.829 120.400 0.104 0.000 2.436 267 K HA 0.119 4.438 4.320 -0.001 0.000 0.275 267 K C 0.255 176.955 176.600 0.167 0.000 0.999 267 K CA -0.022 56.362 56.287 0.162 0.000 0.980 267 K CB 0.133 32.727 32.500 0.158 0.000 0.919 267 K HN 0.411 nan 8.250 nan 0.000 0.484 268 M N 2.435 122.166 119.600 0.217 0.000 2.227 268 M HA 0.053 4.532 4.480 -0.001 0.000 0.316 268 M C 0.581 177.041 176.300 0.266 0.000 1.144 268 M CA -0.508 54.892 55.300 0.168 0.000 1.121 268 M CB 0.595 33.239 32.600 0.074 0.000 1.440 268 M HN 0.605 nan 8.290 nan 0.000 0.473 269 N N 1.069 119.873 118.700 0.175 0.000 2.402 269 N HA 0.039 4.779 4.740 -0.001 0.000 0.252 269 N C 0.026 175.698 175.510 0.270 0.000 1.118 269 N CA 0.169 53.338 53.050 0.198 0.000 0.945 269 N CB 0.336 38.883 38.487 0.101 0.000 1.147 269 N HN 0.448 nan 8.380 nan 0.000 0.495 270 F N 2.541 122.529 119.950 0.064 0.000 2.250 270 F HA -0.085 4.442 4.527 -0.001 0.000 0.301 270 F C 2.265 178.152 175.800 0.145 0.000 1.077 270 F CA 0.922 59.005 58.000 0.138 0.000 1.348 270 F CB -0.581 38.536 39.000 0.195 0.000 1.040 270 F HN 0.671 nan 8.300 nan 0.000 0.509 271 A N -0.287 122.688 122.820 0.258 0.000 2.014 271 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 271 A C 1.876 179.506 177.584 0.076 0.000 1.163 271 A CA 1.678 53.808 52.037 0.154 0.000 0.652 271 A CB -0.846 18.216 19.000 0.103 0.000 0.808 271 A HN 0.478 nan 8.150 nan 0.000 0.449 272 N N -0.992 117.731 118.700 0.037 0.000 2.373 272 N HA 0.076 4.815 4.740 -0.001 0.000 0.181 272 N C 1.154 176.590 175.510 -0.124 0.000 1.082 272 N CA 0.497 53.531 53.050 -0.028 0.000 0.885 272 N CB 0.412 38.887 38.487 -0.020 0.000 0.977 272 N HN 0.255 nan 8.380 nan 0.000 0.462 273 V N -0.110 119.674 119.914 -0.217 0.000 2.426 273 V HA 0.014 4.133 4.120 -0.001 0.000 0.242 273 V C 0.145 175.821 176.094 -0.698 0.000 1.036 273 V CA 1.109 63.088 62.300 -0.535 0.000 1.044 273 V CB -0.153 31.162 31.823 -0.847 0.000 0.688 273 V HN 0.162 nan 8.190 nan 0.000 0.462 274 F N 0.701 120.584 119.950 -0.112 0.000 2.753 274 F HA 0.468 4.994 4.527 -0.001 0.000 0.314 274 F C 0.442 176.211 175.800 -0.053 0.000 1.215 274 F CA -0.920 57.025 58.000 -0.091 0.000 1.243 274 F CB -0.846 38.102 39.000 -0.087 0.000 1.400 274 F HN -0.034 nan 8.300 nan 0.000 0.548 275 I N 1.327 121.910 120.570 0.023 0.000 2.906 275 I HA 0.040 4.209 4.170 -0.001 0.000 0.301 275 I C 1.504 177.645 176.117 0.040 0.000 1.221 275 I CA 1.256 62.569 61.300 0.022 0.000 1.435 275 I CB -0.227 37.764 38.000 -0.016 0.000 1.345 275 I HN 0.726 nan 8.210 nan 0.000 0.558 276 G N 3.953 112.776 108.800 0.038 0.000 2.253 276 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.251 276 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.251 276 G C 0.503 175.425 174.900 0.038 0.000 0.998 276 G CA -0.029 45.090 45.100 0.033 0.000 0.621 276 G HN 1.066 nan 8.290 nan 0.000 0.524 277 A N 0.340 123.192 122.820 0.053 0.000 2.445 277 A HA 0.497 4.816 4.320 -0.001 0.000 0.242 277 A C 0.785 178.373 177.584 0.007 0.000 1.075 277 A CA 0.579 52.634 52.037 0.029 0.000 0.777 277 A CB 0.161 19.177 19.000 0.027 0.000 1.013 277 A HN 1.014 nan 8.150 nan 0.000 0.493 278 N N 3.048 121.745 118.700 -0.005 0.000 2.315 278 N HA -0.034 4.706 4.740 -0.001 0.000 0.270 278 N C -1.249 174.234 175.510 -0.044 0.000 1.329 278 N CA -1.193 51.859 53.050 0.003 0.000 0.860 278 N CB 0.685 39.209 38.487 0.062 0.000 1.095 278 N HN 0.350 nan 8.380 nan 0.000 0.487 279 P HA -0.175 nan 4.420 nan 0.000 0.220 279 P C 1.450 178.730 177.300 -0.033 0.000 1.144 279 P CA 1.087 64.181 63.100 -0.010 0.000 0.800 279 P CB 0.350 32.057 31.700 0.012 0.000 0.772 280 L N -1.026 120.177 121.223 -0.033 0.000 2.179 280 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 280 L C 2.734 179.430 176.870 -0.289 0.000 1.096 280 L CA 1.141 55.979 54.840 -0.004 0.000 0.779 280 L CB -0.885 41.263 42.059 0.149 0.000 0.922 280 L HN -0.052 nan 8.230 nan 0.000 0.443 281 A N -0.174 122.295 122.820 -0.585 0.000 1.898 281 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 281 A C 2.291 179.576 177.584 -0.498 0.000 1.181 281 A CA 1.444 52.917 52.037 -0.939 0.000 0.620 281 A CB -0.715 17.791 19.000 -0.823 0.000 0.819 281 A HN 0.161 nan 8.150 nan 0.000 0.442 282 V N 0.686 120.432 119.914 -0.279 0.000 2.332 282 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 282 V C 2.320 178.351 176.094 -0.105 0.000 1.055 282 V CA 2.587 64.814 62.300 -0.121 0.000 1.038 282 V CB -0.915 30.928 31.823 0.034 0.000 0.651 282 V HN 0.762 nan 8.190 nan 0.000 0.450 283 D N -0.195 120.146 120.400 -0.098 0.000 2.097 283 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 283 D C 1.984 178.216 176.300 -0.114 0.000 0.989 283 D CA 1.340 55.310 54.000 -0.050 0.000 0.827 283 D CB -0.151 40.697 40.800 0.080 0.000 0.966 283 D HN 0.277 nan 8.370 nan 0.000 0.456 284 L N 0.207 121.265 121.223 -0.274 0.000 2.083 284 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 284 L C 2.039 178.756 176.870 -0.256 0.000 1.083 284 L CA 1.441 56.020 54.840 -0.434 0.000 0.752 284 L CB -0.498 41.143 42.059 -0.696 0.000 0.899 284 L HN 0.232 nan 8.230 nan 0.000 0.433 285 L N -0.766 120.309 121.223 -0.247 0.000 2.083 285 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 285 L C 2.507 179.326 176.870 -0.085 0.000 1.083 285 L CA 1.435 56.186 54.840 -0.150 0.000 0.752 285 L CB -0.501 41.445 42.059 -0.189 0.000 0.899 285 L HN 0.368 nan 8.230 nan 0.000 0.433 286 E N -0.082 119.959 120.200 -0.266 0.000 2.110 286 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 286 E C 1.845 178.300 176.600 -0.242 0.000 0.988 286 E CA 0.782 56.850 56.400 -0.553 0.000 0.804 286 E CB 0.052 29.367 29.700 -0.642 0.000 0.745 286 E HN 0.366 nan 8.360 nan 0.000 0.458 287 K N -0.148 120.173 120.400 -0.132 0.000 2.432 287 K HA 0.063 4.382 4.320 -0.001 0.000 0.196 287 K C 1.716 178.319 176.600 0.006 0.000 1.038 287 K CA 0.531 56.794 56.287 -0.040 0.000 0.986 287 K CB 0.169 32.668 32.500 -0.002 0.000 0.782 287 K HN 0.232 nan 8.250 nan 0.000 0.485 288 M N -0.098 119.494 119.600 -0.014 0.000 2.556 288 M HA 0.098 4.577 4.480 -0.001 0.000 0.264 288 M C 0.749 177.083 176.300 0.056 0.000 1.163 288 M CA 0.584 55.898 55.300 0.023 0.000 1.186 288 M CB 0.440 33.022 32.600 -0.031 0.000 1.321 288 M HN -0.095 nan 8.290 nan 0.000 0.485 289 L N 1.688 122.915 121.223 0.008 0.000 2.648 289 L HA 0.233 4.572 4.340 -0.001 0.000 0.238 289 L C -0.866 176.177 176.870 0.288 0.000 1.316 289 L CA -0.589 54.240 54.840 -0.018 0.000 1.241 289 L CB -0.372 41.659 42.059 -0.046 0.000 1.499 289 L HN -0.065 nan 8.230 nan 0.000 0.411 290 V N 1.070 121.204 119.914 0.367 0.000 2.394 290 V HA 0.083 4.202 4.120 -0.001 0.000 0.282 290 V C 1.064 177.409 176.094 0.419 0.000 1.031 290 V CA -0.493 62.001 62.300 0.323 0.000 0.881 290 V CB 2.254 34.189 31.823 0.186 0.000 0.982 290 V HN 0.393 nan 8.190 nan 0.000 0.451 291 L N 3.157 124.589 121.223 0.348 0.000 1.971 291 L HA -0.073 4.266 4.340 -0.001 0.000 0.215 291 L C 1.357 178.328 176.870 0.168 0.000 1.072 291 L CA 1.836 56.818 54.840 0.238 0.000 0.758 291 L CB -0.467 41.719 42.059 0.211 0.000 0.889 291 L HN 0.784 nan 8.230 nan 0.000 0.433 292 D N -1.069 119.424 120.400 0.155 0.000 2.349 292 D HA -0.027 4.612 4.640 -0.001 0.000 0.266 292 D C 1.416 177.793 176.300 0.128 0.000 1.293 292 D CA 0.753 54.828 54.000 0.124 0.000 0.926 292 D CB 1.002 41.858 40.800 0.094 0.000 1.090 292 D HN 0.384 nan 8.370 nan 0.000 0.502 293 S N 2.610 118.381 115.700 0.119 0.000 2.469 293 S HA -0.162 4.307 4.470 -0.001 0.000 0.238 293 S C 1.181 175.842 174.600 0.103 0.000 0.998 293 S CA 0.591 58.863 58.200 0.120 0.000 0.957 293 S CB 0.152 63.415 63.200 0.104 0.000 0.764 293 S HN 0.404 nan 8.310 nan 0.000 0.514 294 D N 1.802 122.254 120.400 0.087 0.000 2.224 294 D HA 0.048 4.687 4.640 -0.001 0.000 0.205 294 D C 1.479 177.821 176.300 0.070 0.000 0.965 294 D CA 0.898 54.940 54.000 0.070 0.000 0.852 294 D CB -0.041 40.793 40.800 0.057 0.000 0.947 294 D HN 0.567 nan 8.370 nan 0.000 0.494 295 K N 0.307 120.755 120.400 0.080 0.000 2.372 295 K HA 0.139 4.458 4.320 -0.001 0.000 0.200 295 K C 0.729 177.382 176.600 0.088 0.000 1.022 295 K CA -0.304 56.028 56.287 0.075 0.000 1.125 295 K CB 1.171 33.712 32.500 0.069 0.000 0.855 295 K HN -0.078 nan 8.250 nan 0.000 0.524 296 R N 1.832 122.397 120.500 0.108 0.000 2.490 296 R HA 0.224 4.563 4.340 -0.001 0.000 0.280 296 R C -0.085 176.278 176.300 0.105 0.000 1.077 296 R CA -0.245 55.931 56.100 0.126 0.000 1.065 296 R CB 0.569 30.969 30.300 0.168 0.000 1.003 296 R HN 0.092 nan 8.270 nan 0.000 0.470 297 I N 3.246 123.874 120.570 0.097 0.000 2.692 297 I HA -0.023 4.146 4.170 -0.001 0.000 0.284 297 I C 0.434 176.612 176.117 0.102 0.000 1.159 297 I CA 0.319 61.674 61.300 0.091 0.000 1.423 297 I CB 0.921 38.970 38.000 0.082 0.000 1.380 297 I HN 0.772 nan 8.210 nan 0.000 0.580 298 T N 3.790 118.403 114.554 0.099 0.000 2.874 298 T HA 0.441 4.790 4.350 -0.001 0.000 0.281 298 T C 1.051 175.815 174.700 0.106 0.000 0.994 298 T CA -0.181 61.986 62.100 0.112 0.000 1.015 298 T CB 1.681 70.609 68.868 0.101 0.000 1.028 298 T HN 0.712 nan 8.240 nan 0.000 0.523 299 A N 1.477 124.369 122.820 0.119 0.000 1.902 299 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 299 A C 2.663 180.265 177.584 0.031 0.000 1.181 299 A CA 1.922 53.989 52.037 0.050 0.000 0.623 299 A CB -1.597 17.403 19.000 -0.000 0.000 0.818 299 A HN 1.284 nan 8.150 nan 0.000 0.443 300 A N -0.515 122.339 122.820 0.056 0.000 1.883 300 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 300 A C 2.116 179.737 177.584 0.061 0.000 1.186 300 A CA 1.900 53.972 52.037 0.058 0.000 0.624 300 A CB -0.721 18.323 19.000 0.074 0.000 0.822 300 A HN 0.660 nan 8.150 nan 0.000 0.444 301 Q N -0.660 119.184 119.800 0.074 0.000 2.170 301 Q HA -0.038 4.301 4.340 -0.001 0.000 0.203 301 Q C 2.330 178.396 176.000 0.109 0.000 0.976 301 Q CA 1.347 57.200 55.803 0.083 0.000 0.858 301 Q CB -0.404 28.387 28.738 0.089 0.000 0.907 301 Q HN 0.696 nan 8.270 nan 0.000 0.433 302 A N 0.779 123.667 122.820 0.112 0.000 1.930 302 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 302 A C 2.020 179.741 177.584 0.229 0.000 1.175 302 A CA 0.936 53.078 52.037 0.175 0.000 0.627 302 A CB -0.575 18.505 19.000 0.133 0.000 0.815 302 A HN 0.301 nan 8.150 nan 0.000 0.443 303 L N -0.864 120.397 121.223 0.063 0.000 2.265 303 L HA -0.153 4.186 4.340 -0.001 0.000 0.215 303 L C 2.520 179.257 176.870 -0.222 0.000 1.117 303 L CA 0.894 55.733 54.840 -0.001 0.000 0.782 303 L CB -0.233 41.822 42.059 -0.006 0.000 0.914 303 L HN 0.425 nan 8.230 nan 0.000 0.441 304 A N -2.375 120.314 122.820 -0.220 0.000 2.307 304 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 304 A C 0.652 178.234 177.584 -0.003 0.000 1.228 304 A CA -0.188 51.633 52.037 -0.359 0.000 0.857 304 A CB -0.563 18.363 19.000 -0.123 0.000 0.897 304 A HN 0.288 nan 8.150 nan 0.000 0.495 305 H N 0.347 119.462 119.070 0.076 0.000 2.620 305 H HA 0.429 4.984 4.556 -0.001 0.000 0.313 305 H C 1.366 176.773 175.328 0.131 0.000 1.075 305 H CA 0.263 56.386 56.048 0.124 0.000 1.397 305 H CB 1.383 31.245 29.762 0.168 0.000 1.446 305 H HN 0.166 nan 8.280 nan 0.000 0.493 306 A N 5.279 128.049 122.820 -0.083 0.000 2.038 306 A HA -0.328 3.991 4.320 -0.001 0.000 0.224 306 A C 1.873 179.547 177.584 0.150 0.000 1.190 306 A CA 2.027 54.066 52.037 0.005 0.000 0.668 306 A CB -1.187 17.738 19.000 -0.126 0.000 0.820 306 A HN 0.867 nan 8.150 nan 0.000 0.474 307 Y N -1.022 119.375 120.300 0.161 0.000 2.333 307 Y HA -0.107 4.442 4.550 -0.001 0.000 0.290 307 Y C 1.002 176.739 175.900 -0.271 0.000 1.144 307 Y CA 1.223 59.238 58.100 -0.141 0.000 1.228 307 Y CB -0.270 37.949 38.460 -0.402 0.000 0.985 307 Y HN 0.286 nan 8.280 nan 0.000 0.542 308 F N -0.856 119.185 119.950 0.151 0.000 2.639 308 F HA 0.402 4.929 4.527 -0.001 0.000 0.300 308 F C 1.968 177.829 175.800 0.103 0.000 1.109 308 F CA 0.022 58.079 58.000 0.095 0.000 1.335 308 F CB -0.829 38.315 39.000 0.241 0.000 1.014 308 F HN 0.074 nan 8.300 nan 0.000 0.537 309 A N 0.042 122.969 122.820 0.179 0.000 1.917 309 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 309 A C 2.238 179.836 177.584 0.024 0.000 1.182 309 A CA 1.943 54.056 52.037 0.126 0.000 0.633 309 A CB -0.710 18.325 19.000 0.059 0.000 0.819 309 A HN 0.471 nan 8.150 nan 0.000 0.448 310 Q N -2.527 117.217 119.800 -0.094 0.000 2.439 310 Q HA -0.175 4.164 4.340 -0.001 0.000 0.211 310 Q C 0.856 176.530 176.000 -0.543 0.000 0.978 310 Q CA 1.618 57.217 55.803 -0.340 0.000 0.897 310 Q CB -0.069 28.375 28.738 -0.490 0.000 0.956 310 Q HN 0.840 nan 8.270 nan 0.000 0.483 311 Y N -2.782 117.428 120.300 -0.150 0.000 2.572 311 Y HA 0.140 4.689 4.550 -0.001 0.000 0.274 311 Y C 0.325 176.015 175.900 -0.349 0.000 1.135 311 Y CA -0.479 57.393 58.100 -0.381 0.000 1.230 311 Y CB 0.025 37.984 38.460 -0.835 0.000 1.293 311 Y HN 0.117 nan 8.280 nan 0.000 0.501 312 H N 2.188 121.223 119.070 -0.057 0.000 3.094 312 H HA 0.193 4.748 4.556 -0.001 0.000 0.320 312 H C -0.837 174.561 175.328 0.117 0.000 1.000 312 H CA 0.541 56.673 56.048 0.139 0.000 1.413 312 H CB 0.313 30.208 29.762 0.221 0.000 1.405 312 H HN 0.135 nan 8.280 nan 0.000 0.586 313 D N 6.516 126.736 120.400 -0.300 0.000 2.318 313 D HA 0.120 4.760 4.640 -0.001 0.000 0.233 313 D C -2.237 173.922 176.300 -0.235 0.000 1.348 313 D CA -1.645 52.184 54.000 -0.285 0.000 0.983 313 D CB 1.289 42.062 40.800 -0.044 0.000 1.416 313 D HN 0.370 nan 8.370 nan 0.000 0.558 314 P HA -0.065 nan 4.420 nan 0.000 0.223 314 P C 0.254 177.570 177.300 0.027 0.000 1.144 314 P CA 0.764 63.843 63.100 -0.034 0.000 0.783 314 P CB 0.564 32.276 31.700 0.019 0.000 0.771 315 D N -0.753 119.646 120.400 -0.001 0.000 2.349 315 D HA -0.008 4.632 4.640 -0.001 0.000 0.214 315 D C 0.475 176.798 176.300 0.038 0.000 1.063 315 D CA 0.577 54.591 54.000 0.023 0.000 0.847 315 D CB 0.000 40.806 40.800 0.010 0.000 0.933 315 D HN 0.169 nan 8.370 nan 0.000 0.513 316 D N 0.655 121.085 120.400 0.051 0.000 2.804 316 D HA 0.074 4.713 4.640 -0.001 0.000 0.308 316 D C -0.610 175.752 176.300 0.104 0.000 1.371 316 D CA -0.084 53.956 54.000 0.067 0.000 0.823 316 D CB 0.108 40.949 40.800 0.068 0.000 1.126 316 D HN -0.062 nan 8.370 nan 0.000 0.467 317 E N 1.637 121.908 120.200 0.118 0.000 3.374 317 E HA 0.208 4.557 4.350 -0.001 0.000 0.223 317 E C -2.428 174.268 176.600 0.160 0.000 1.210 317 E CA -1.556 54.933 56.400 0.148 0.000 0.987 317 E CB 1.449 31.249 29.700 0.167 0.000 1.322 317 E HN 0.234 nan 8.360 nan 0.000 0.404 318 P HA -0.006 nan 4.420 nan 0.000 0.271 318 P C 0.260 177.746 177.300 0.310 0.000 1.218 318 P CA -0.157 63.072 63.100 0.215 0.000 0.780 318 P CB 1.191 33.002 31.700 0.184 0.000 0.901 319 V N -0.159 119.891 119.914 0.227 0.000 3.234 319 V HA 0.849 4.969 4.120 -0.001 0.000 0.317 319 V C 0.181 176.355 176.094 0.134 0.000 1.081 319 V CA -0.930 61.458 62.300 0.146 0.000 1.037 319 V CB 0.584 32.445 31.823 0.065 0.000 1.148 319 V HN 0.761 nan 8.190 nan 0.000 0.453 320 A N 0.292 122.999 122.820 -0.189 0.000 2.248 320 A HA 0.637 4.957 4.320 -0.001 0.000 0.316 320 A C -0.191 177.399 177.584 0.009 0.000 1.101 320 A CA -0.719 51.161 52.037 -0.261 0.000 0.875 320 A CB 0.281 18.811 19.000 -0.783 0.000 1.207 320 A HN 0.954 nan 8.150 nan 0.000 0.504 321 D N 0.106 120.568 120.400 0.103 0.000 2.383 321 D HA 0.431 5.070 4.640 -0.001 0.000 0.248 321 D C -2.421 174.031 176.300 0.254 0.000 1.170 321 D CA -0.965 53.126 54.000 0.153 0.000 0.977 321 D CB 0.034 40.919 40.800 0.142 0.000 1.120 321 D HN 0.168 nan 8.370 nan 0.000 0.481 322 P HA 0.013 nan 4.420 nan 0.000 0.268 322 P C -0.890 176.491 177.300 0.135 0.000 1.205 322 P CA 0.207 63.380 63.100 0.122 0.000 0.771 322 P CB 0.147 31.894 31.700 0.078 0.000 0.858 323 Y N 2.625 122.814 120.300 -0.185 0.000 2.447 323 Y HA 0.264 4.814 4.550 -0.001 0.000 0.325 323 Y C -0.445 175.374 175.900 -0.136 0.000 0.976 323 Y CA -1.176 56.688 58.100 -0.392 0.000 1.280 323 Y CB 0.537 38.552 38.460 -0.743 0.000 1.104 323 Y HN 0.247 nan 8.280 nan 0.000 0.486 324 D N 5.617 125.785 120.400 -0.388 0.000 2.342 324 D HA 0.022 4.661 4.640 -0.001 0.000 0.260 324 D C -0.068 176.005 176.300 -0.379 0.000 1.278 324 D CA 0.262 54.102 54.000 -0.267 0.000 0.910 324 D CB 0.762 41.501 40.800 -0.102 0.000 1.079 324 D HN 0.828 nan 8.370 nan 0.000 0.496 325 Q N 1.809 121.430 119.800 -0.297 0.000 2.211 325 Q HA 0.111 4.451 4.340 -0.001 0.000 0.301 325 Q C 0.740 176.607 176.000 -0.223 0.000 0.884 325 Q CA -0.435 55.222 55.803 -0.243 0.000 1.115 325 Q CB 0.160 28.733 28.738 -0.275 0.000 1.217 325 Q HN 0.308 nan 8.270 nan 0.000 0.451 326 S N 0.662 116.337 115.700 -0.042 0.000 2.419 326 S HA -0.209 4.260 4.470 -0.001 0.000 0.233 326 S C 1.655 176.276 174.600 0.035 0.000 1.016 326 S CA 0.931 59.121 58.200 -0.017 0.000 0.974 326 S CB -0.935 62.282 63.200 0.030 0.000 0.786 326 S HN 0.653 nan 8.310 nan 0.000 0.492 327 F N 2.110 122.130 119.950 0.117 0.000 2.307 327 F HA 0.122 4.648 4.527 -0.001 0.000 0.301 327 F C 1.981 177.966 175.800 0.308 0.000 1.076 327 F CA 1.007 59.167 58.000 0.267 0.000 1.383 327 F CB -0.658 38.617 39.000 0.459 0.000 1.055 327 F HN 0.064 nan 8.300 nan 0.000 0.526 328 E N 1.038 120.824 120.200 -0.689 0.000 2.204 328 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 328 E C 2.085 178.617 176.600 -0.114 0.000 0.990 328 E CA 1.399 57.491 56.400 -0.513 0.000 0.821 328 E CB -0.372 29.015 29.700 -0.520 0.000 0.750 328 E HN 0.660 nan 8.360 nan 0.000 0.477 329 S N -0.415 115.258 115.700 -0.044 0.000 2.539 329 S HA 0.191 4.660 4.470 -0.001 0.000 0.221 329 S C 0.913 175.558 174.600 0.076 0.000 0.987 329 S CA -0.460 57.747 58.200 0.011 0.000 0.929 329 S CB 0.483 63.669 63.200 -0.023 0.000 0.832 329 S HN -0.063 nan 8.310 nan 0.000 0.492 330 R N 2.311 122.904 120.500 0.155 0.000 2.389 330 R HA 0.233 4.572 4.340 -0.001 0.000 0.295 330 R C -1.217 175.198 176.300 0.192 0.000 1.075 330 R CA 0.043 56.226 56.100 0.138 0.000 1.005 330 R CB 0.284 30.666 30.300 0.136 0.000 0.987 330 R HN 0.159 nan 8.270 nan 0.000 0.452 331 D N 5.192 125.633 120.400 0.068 0.000 2.329 331 D HA 0.290 4.929 4.640 -0.001 0.000 0.232 331 D C -0.407 175.854 176.300 -0.065 0.000 1.088 331 D CA -0.074 53.974 54.000 0.081 0.000 0.835 331 D CB 1.099 41.928 40.800 0.050 0.000 1.078 331 D HN 0.325 nan 8.370 nan 0.000 0.495 332 L N 1.293 122.446 121.223 -0.116 0.000 2.322 332 L HA 0.516 4.855 4.340 -0.001 0.000 0.252 332 L C -0.130 176.636 176.870 -0.173 0.000 1.055 332 L CA -1.037 53.571 54.840 -0.387 0.000 0.849 332 L CB 1.754 43.159 42.059 -1.090 0.000 1.446 332 L HN 0.046 nan 8.230 nan 0.000 0.416 333 L N 0.670 121.786 121.223 -0.179 0.000 2.439 333 L HA 0.356 4.696 4.340 -0.001 0.000 0.259 333 L C 1.285 178.186 176.870 0.051 0.000 1.129 333 L CA -0.511 54.315 54.840 -0.024 0.000 0.803 333 L CB 0.926 42.958 42.059 -0.045 0.000 1.161 333 L HN 0.554 nan 8.230 nan 0.000 0.462 334 I N 0.224 120.875 120.570 0.135 0.000 2.118 334 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 334 I C 1.819 177.990 176.117 0.091 0.000 1.070 334 I CA 1.588 63.004 61.300 0.193 0.000 1.327 334 I CB -0.352 37.736 38.000 0.148 0.000 1.034 334 I HN 0.745 nan 8.210 nan 0.000 0.405 335 D N 0.686 121.088 120.400 0.002 0.000 2.182 335 D HA -0.198 4.442 4.640 -0.001 0.000 0.201 335 D C 1.958 178.205 176.300 -0.088 0.000 0.986 335 D CA 1.404 55.368 54.000 -0.060 0.000 0.847 335 D CB -0.181 40.584 40.800 -0.057 0.000 0.942 335 D HN 0.579 nan 8.370 nan 0.000 0.467 336 E N -0.071 120.055 120.200 -0.123 0.000 2.076 336 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 336 E C 2.071 178.538 176.600 -0.221 0.000 0.979 336 E CA 0.436 56.704 56.400 -0.221 0.000 0.807 336 E CB -0.135 29.360 29.700 -0.343 0.000 0.761 336 E HN 0.401 nan 8.360 nan 0.000 0.454 337 W N 1.962 123.204 121.300 -0.097 0.000 2.355 337 W HA -0.162 4.498 4.660 -0.001 0.000 0.309 337 W C 2.541 179.019 176.519 -0.069 0.000 1.206 337 W CA 0.872 58.150 57.345 -0.111 0.000 1.284 337 W CB 0.038 29.509 29.460 0.019 0.000 1.145 337 W HN -0.005 nan 8.180 nan 0.000 0.502 338 K N 0.208 120.661 120.400 0.087 0.000 2.032 338 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 338 K C 2.313 178.904 176.600 -0.015 0.000 1.048 338 K CA 1.860 57.980 56.287 -0.280 0.000 0.927 338 K CB -0.593 31.490 32.500 -0.694 0.000 0.712 338 K HN 0.000 nan 8.250 nan 0.000 0.441 339 S N 0.578 116.262 115.700 -0.026 0.000 2.382 339 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 339 S C 1.922 176.570 174.600 0.080 0.000 1.027 339 S CA 1.044 59.257 58.200 0.021 0.000 0.991 339 S CB -0.229 62.950 63.200 -0.034 0.000 0.823 339 S HN 0.371 nan 8.310 nan 0.000 0.469 340 L N 0.635 121.881 121.223 0.038 0.000 2.141 340 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 340 L C 2.653 179.706 176.870 0.305 0.000 1.094 340 L CA 1.443 56.318 54.840 0.058 0.000 0.763 340 L CB -0.941 40.966 42.059 -0.254 0.000 0.908 340 L HN 0.372 nan 8.230 nan 0.000 0.437 341 T N -1.484 113.317 114.554 0.412 0.000 2.812 341 T HA -0.202 4.147 4.350 -0.001 0.000 0.264 341 T C 1.689 176.592 174.700 0.339 0.000 1.042 341 T CA 0.949 63.375 62.100 0.543 0.000 1.140 341 T CB -0.289 69.029 68.868 0.751 0.000 0.870 341 T HN 0.244 nan 8.240 nan 0.000 0.445 342 Y N 2.741 123.039 120.300 -0.004 0.000 2.128 342 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 342 Y C 1.997 177.775 175.900 -0.203 0.000 1.154 342 Y CA 1.275 59.088 58.100 -0.478 0.000 1.149 342 Y CB -0.608 37.492 38.460 -0.601 0.000 0.976 342 Y HN 0.154 nan 8.280 nan 0.000 0.505 343 D N -0.008 120.324 120.400 -0.113 0.000 2.149 343 D HA -0.176 4.464 4.640 -0.001 0.000 0.198 343 D C 2.015 178.256 176.300 -0.099 0.000 0.990 343 D CA 1.491 55.400 54.000 -0.152 0.000 0.839 343 D CB -0.169 40.621 40.800 -0.016 0.000 0.948 343 D HN 0.463 nan 8.370 nan 0.000 0.460 344 E N 0.431 120.639 120.200 0.012 0.000 2.106 344 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 344 E C 2.467 179.093 176.600 0.044 0.000 0.984 344 E CA 0.227 56.660 56.400 0.055 0.000 0.806 344 E CB -0.207 29.550 29.700 0.094 0.000 0.750 344 E HN 0.162 nan 8.360 nan 0.000 0.458 345 V N 2.481 122.390 119.914 -0.008 0.000 2.261 345 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 345 V C 2.541 178.631 176.094 -0.006 0.000 1.047 345 V CA 1.909 64.214 62.300 0.008 0.000 1.015 345 V CB -0.654 31.169 31.823 -0.000 0.000 0.642 345 V HN 0.352 nan 8.190 nan 0.000 0.446 346 I N -0.077 120.369 120.570 -0.207 0.000 3.001 346 I HA -0.050 4.120 4.170 -0.001 0.000 0.268 346 I C 1.973 178.054 176.117 -0.059 0.000 1.267 346 I CA 1.625 62.819 61.300 -0.176 0.000 1.472 346 I CB -0.386 37.371 38.000 -0.405 0.000 1.089 346 I HN 0.384 nan 8.210 nan 0.000 0.468 347 S N 0.101 115.788 115.700 -0.023 0.000 2.597 347 S HA 0.177 4.647 4.470 -0.001 0.000 0.224 347 S C 0.414 175.052 174.600 0.064 0.000 0.955 347 S CA -0.723 57.481 58.200 0.007 0.000 0.933 347 S CB -0.777 62.421 63.200 -0.003 0.000 0.788 347 S HN 0.411 nan 8.310 nan 0.000 0.488 348 F N 2.865 122.808 119.950 -0.011 0.000 2.538 348 F HA 0.440 4.967 4.527 -0.001 0.000 0.371 348 F C -0.367 175.444 175.800 0.019 0.000 1.087 348 F CA -0.618 57.391 58.000 0.015 0.000 1.250 348 F CB 0.758 39.781 39.000 0.038 0.000 1.110 348 F HN -0.019 nan 8.300 nan 0.000 0.570 349 V N 8.389 127.736 119.914 -0.945 0.000 2.350 349 V HA 0.296 4.416 4.120 -0.001 0.000 0.285 349 V C -2.027 173.421 176.094 -1.076 0.000 1.014 349 V CA -1.885 59.968 62.300 -0.744 0.000 0.831 349 V CB 1.119 32.728 31.823 -0.356 0.000 1.000 349 V HN 0.691 nan 8.190 nan 0.000 0.433 350 P HA 0.100 nan 4.420 nan 0.000 0.266 350 P C -2.100 175.073 177.300 -0.211 0.000 1.186 350 P CA -0.352 62.551 63.100 -0.328 0.000 0.767 350 P CB -0.053 31.608 31.700 -0.065 0.000 0.820 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 351 P CB 0.000 31.727 31.700 0.044 0.000 0.726