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 1pv2_1_C DATA FIRST_RESID 5 DATA SEQUENCE TSKNPQVDIA EDNAFFPSEY SLXXXXXXXX XXXXXXXXXX XXXXXKILVI DATA SEQUENCE AADERYLPTD NGKLFSTGNH PIETLLPLYH LHAAGFEFEV ATISGLMTKF DATA SEQUENCE EYWAMPHKDE KVMPFFEQHK SLFRNPKKLA DVVASLXXXS EYAAIFVPGG DATA SEQUENCE HGALIGLPES QDVAAALQWA IKNDRFVISL CHGPAAFLAL RHXDNPLNGY DATA SEQUENCE SICAFPDAAD KQTPEIGYMP GHLTWYFGEE LKKMGMNIIN DDITGRVHKD DATA SEQUENCE RKLLTGDSPF AANALGKLAA QEMLAA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 6 S N 1.351 117.071 115.700 0.034 0.000 2.769 6 S HA -0.287 4.182 4.470 -0.001 0.000 0.264 6 S C 0.996 175.645 174.600 0.080 0.000 1.288 6 S CA 1.785 60.026 58.200 0.069 0.000 1.378 6 S CB -1.835 61.428 63.200 0.104 0.000 1.702 6 S HN 0.611 nan 8.310 nan 0.000 0.656 7 K N 1.122 121.532 120.400 0.017 0.000 2.487 7 K HA 0.182 4.501 4.320 -0.001 0.000 0.192 7 K C 0.191 176.771 176.600 -0.033 0.000 1.027 7 K CA -0.042 56.228 56.287 -0.028 0.000 1.054 7 K CB -0.237 32.180 32.500 -0.138 0.000 0.824 7 K HN 0.521 nan 8.250 nan 0.000 0.510 8 N N 2.881 121.571 118.700 -0.017 0.000 2.470 8 N HA 0.103 4.842 4.740 -0.001 0.000 0.268 8 N C -2.660 172.834 175.510 -0.026 0.000 1.136 8 N CA -1.440 51.587 53.050 -0.037 0.000 0.961 8 N CB 0.883 39.363 38.487 -0.012 0.000 1.067 8 N HN -0.106 nan 8.380 nan 0.000 0.468 9 P HA -0.040 nan 4.420 nan 0.000 0.260 9 P C -0.453 176.924 177.300 0.130 0.000 1.185 9 P CA 0.424 63.489 63.100 -0.059 0.000 0.763 9 P CB 0.347 31.857 31.700 -0.317 0.000 0.776 10 Q N 1.398 121.304 119.800 0.177 0.000 2.314 10 Q HA 0.282 4.621 4.340 -0.001 0.000 0.258 10 Q C 0.135 176.281 176.000 0.243 0.000 0.954 10 Q CA -0.647 55.291 55.803 0.225 0.000 0.890 10 Q CB 1.034 29.911 28.738 0.231 0.000 1.210 10 Q HN 0.251 nan 8.270 nan 0.000 0.410 11 V N 2.212 122.208 119.914 0.137 0.000 2.811 11 V HA 0.018 4.138 4.120 -0.001 0.000 0.302 11 V C -0.515 175.356 176.094 -0.370 0.000 1.063 11 V CA 0.189 62.364 62.300 -0.209 0.000 1.088 11 V CB 1.456 33.166 31.823 -0.188 0.000 0.982 11 V HN 0.782 nan 8.190 nan 0.000 0.485 12 D N 5.123 125.136 120.400 -0.645 0.000 2.464 12 D HA 0.217 4.856 4.640 -0.001 0.000 0.243 12 D C 1.046 177.142 176.300 -0.340 0.000 1.104 12 D CA -0.502 53.113 54.000 -0.642 0.000 0.883 12 D CB 0.760 40.978 40.800 -0.970 0.000 1.050 12 D HN 0.492 nan 8.370 nan 0.000 0.524 13 I N 0.737 121.196 120.570 -0.184 0.000 2.850 13 I HA -0.076 4.094 4.170 -0.001 0.000 0.266 13 I C 1.420 177.471 176.117 -0.110 0.000 1.257 13 I CA 0.726 61.942 61.300 -0.139 0.000 1.465 13 I CB -1.064 36.894 38.000 -0.070 0.000 1.091 13 I HN 0.250 nan 8.210 nan 0.000 0.467 14 A N 0.803 123.580 122.820 -0.070 0.000 2.067 14 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 14 A C 0.978 178.494 177.584 -0.113 0.000 1.158 14 A CA 1.123 53.144 52.037 -0.027 0.000 0.661 14 A CB -0.361 18.691 19.000 0.086 0.000 0.801 14 A HN 0.629 nan 8.150 nan 0.000 0.452 15 E N -0.664 119.396 120.200 -0.233 0.000 2.356 15 E HA 0.422 4.772 4.350 -0.001 0.000 0.275 15 E C -1.694 174.698 176.600 -0.347 0.000 0.904 15 E CA -0.803 55.363 56.400 -0.390 0.000 0.757 15 E CB 1.187 30.354 29.700 -0.888 0.000 1.232 15 E HN 0.100 nan 8.360 nan 0.000 0.442 16 D N 2.588 122.816 120.400 -0.285 0.000 2.434 16 D HA 0.112 4.752 4.640 -0.001 0.000 0.252 16 D C -0.259 175.902 176.300 -0.232 0.000 1.185 16 D CA 0.959 54.829 54.000 -0.217 0.000 0.886 16 D CB 0.218 40.928 40.800 -0.151 0.000 1.148 16 D HN 0.508 nan 8.370 nan 0.000 0.483 17 N N 1.739 120.298 118.700 -0.235 0.000 2.756 17 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 17 N C -1.688 173.684 175.510 -0.229 0.000 1.062 17 N CA 0.925 53.872 53.050 -0.173 0.000 0.696 17 N CB -0.975 37.501 38.487 -0.019 0.000 0.946 17 N HN 0.447 nan 8.380 nan 0.000 0.548 18 A N 0.516 123.007 122.820 -0.548 0.000 2.386 18 A HA 0.835 5.155 4.320 -0.001 0.000 0.311 18 A C -0.830 176.313 177.584 -0.735 0.000 1.068 18 A CA -0.442 51.363 52.037 -0.385 0.000 0.743 18 A CB 1.033 19.846 19.000 -0.312 0.000 1.258 18 A HN 0.130 nan 8.150 nan 0.000 0.429 19 F N 0.787 120.677 119.950 -0.101 0.000 2.578 19 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 19 F C -0.420 175.289 175.800 -0.152 0.000 1.094 19 F CA -0.608 57.289 58.000 -0.172 0.000 0.923 19 F CB 1.636 40.590 39.000 -0.077 0.000 1.230 19 F HN 0.491 nan 8.300 nan 0.000 0.450 20 F N 1.827 121.843 119.950 0.111 0.000 2.375 20 F HA 0.478 5.004 4.527 -0.001 0.000 0.313 20 F C -1.992 173.651 175.800 -0.261 0.000 1.176 20 F CA -2.697 55.210 58.000 -0.156 0.000 1.142 20 F CB -0.263 38.631 39.000 -0.176 0.000 1.275 20 F HN 0.157 nan 8.300 nan 0.000 0.544 21 P HA 0.081 nan 4.420 nan 0.000 0.269 21 P C -0.597 176.589 177.300 -0.189 0.000 1.209 21 P CA -0.375 62.435 63.100 -0.483 0.000 0.776 21 P CB 0.426 31.558 31.700 -0.947 0.000 0.876 22 S N 0.995 116.647 115.700 -0.080 0.000 2.572 22 S HA -0.051 4.419 4.470 -0.001 0.000 0.267 22 S C 1.387 176.017 174.600 0.051 0.000 1.361 22 S CA 0.021 58.229 58.200 0.014 0.000 1.009 22 S CB 0.268 63.493 63.200 0.042 0.000 0.888 22 S HN 0.494 nan 8.310 nan 0.000 0.553 23 E N 0.511 120.757 120.200 0.077 0.000 2.110 23 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 23 E C 1.694 178.359 176.600 0.109 0.000 0.988 23 E CA 1.548 57.995 56.400 0.079 0.000 0.804 23 E CB -0.458 29.287 29.700 0.076 0.000 0.745 23 E HN 0.817 nan 8.360 nan 0.000 0.458 24 Y N 0.878 121.192 120.300 0.024 0.000 2.097 24 Y HA -0.260 4.290 4.550 -0.001 0.000 0.282 24 Y C 2.405 178.337 175.900 0.053 0.000 1.152 24 Y CA 2.303 60.424 58.100 0.034 0.000 1.136 24 Y CB -0.669 37.807 38.460 0.025 0.000 0.975 24 Y HN 0.180 nan 8.280 nan 0.000 0.498 25 S N 0.378 116.270 115.700 0.319 0.000 2.423 25 S HA -0.081 4.389 4.470 -0.001 0.000 0.231 25 S C 1.052 175.740 174.600 0.147 0.000 1.014 25 S CA 0.666 59.023 58.200 0.262 0.000 0.965 25 S CB -0.928 62.493 63.200 0.368 0.000 0.785 25 S HN 0.334 nan 8.310 nan 0.000 0.495 51 I N 1.308 122.055 120.570 0.294 0.000 2.440 51 I HA 0.245 4.415 4.170 -0.001 0.000 0.294 51 I C -0.641 175.660 176.117 0.307 0.000 0.995 51 I CA -0.962 60.498 61.300 0.266 0.000 1.306 51 I CB 1.261 39.388 38.000 0.212 0.000 1.407 51 I HN 0.481 nan 8.210 nan 0.000 0.501 52 L N 7.786 129.104 121.223 0.158 0.000 2.280 52 L HA 0.497 4.837 4.340 -0.001 0.000 0.287 52 L C -0.738 176.157 176.870 0.042 0.000 1.023 52 L CA -0.289 54.517 54.840 -0.057 0.000 0.819 52 L CB 1.249 42.959 42.059 -0.582 0.000 1.212 52 L HN 0.280 nan 8.230 nan 0.000 0.420 53 V N 6.730 126.685 119.914 0.068 0.000 2.383 53 V HA 0.378 4.498 4.120 -0.001 0.000 0.275 53 V C 0.336 176.413 176.094 -0.029 0.000 1.036 53 V CA -0.478 61.857 62.300 0.059 0.000 0.889 53 V CB 1.331 33.194 31.823 0.068 0.000 0.985 53 V HN 0.540 nan 8.190 nan 0.000 0.459 54 I N 5.090 125.622 120.570 -0.063 0.000 2.291 54 I HA 0.562 4.732 4.170 -0.001 0.000 0.290 54 I C 0.546 176.594 176.117 -0.116 0.000 1.050 54 I CA 0.068 61.320 61.300 -0.079 0.000 1.245 54 I CB 0.968 38.931 38.000 -0.061 0.000 1.405 54 I HN 0.659 nan 8.210 nan 0.000 0.478 55 A N 5.279 128.040 122.820 -0.099 0.000 2.288 55 A HA 0.870 5.190 4.320 -0.001 0.000 0.328 55 A C -0.003 177.491 177.584 -0.149 0.000 1.123 55 A CA -0.643 51.311 52.037 -0.138 0.000 0.861 55 A CB 1.305 20.247 19.000 -0.097 0.000 1.272 55 A HN 0.763 nan 8.150 nan 0.000 0.490 56 A N 0.606 123.301 122.820 -0.208 0.000 2.362 56 A HA 0.484 4.803 4.320 -0.001 0.000 0.276 56 A C 0.212 177.695 177.584 -0.169 0.000 1.153 56 A CA 0.035 51.962 52.037 -0.183 0.000 0.813 56 A CB 0.008 18.878 19.000 -0.217 0.000 1.081 56 A HN 0.765 nan 8.150 nan 0.000 0.507 57 D N 1.150 121.485 120.400 -0.108 0.000 2.349 57 D HA 0.111 4.751 4.640 -0.001 0.000 0.214 57 D C 0.205 176.466 176.300 -0.065 0.000 1.063 57 D CA 0.192 54.145 54.000 -0.079 0.000 0.847 57 D CB 0.339 41.111 40.800 -0.046 0.000 0.933 57 D HN 0.456 nan 8.370 nan 0.000 0.513 58 E N 0.454 120.608 120.200 -0.076 0.000 2.199 58 E HA 0.360 4.709 4.350 -0.001 0.000 0.269 58 E C 0.494 177.018 176.600 -0.126 0.000 0.899 58 E CA -0.737 55.630 56.400 -0.054 0.000 0.772 58 E CB 2.162 31.855 29.700 -0.011 0.000 1.155 58 E HN -0.045 nan 8.360 nan 0.000 0.408 59 R N 2.984 123.378 120.500 -0.176 0.000 2.195 59 R HA 0.160 4.499 4.340 -0.001 0.000 0.197 59 R C -0.307 175.703 176.300 -0.484 0.000 0.990 59 R CA 0.260 56.121 56.100 -0.398 0.000 1.048 59 R CB 0.203 30.163 30.300 -0.566 0.000 0.997 59 R HN 0.457 nan 8.270 nan 0.000 0.502 60 Y N 1.194 121.461 120.300 -0.054 0.000 2.341 60 Y HA 0.340 4.889 4.550 -0.001 0.000 0.340 60 Y C -0.545 175.354 175.900 -0.001 0.000 0.997 60 Y CA -1.124 56.952 58.100 -0.039 0.000 1.149 60 Y CB 1.575 40.019 38.460 -0.026 0.000 1.171 60 Y HN -0.018 nan 8.280 nan 0.000 0.494 61 L N 7.606 128.923 121.223 0.158 0.000 2.298 61 L HA 0.629 4.969 4.340 -0.001 0.000 0.284 61 L C -2.685 174.307 176.870 0.203 0.000 1.013 61 L CA -2.682 52.260 54.840 0.170 0.000 0.824 61 L CB 1.104 43.270 42.059 0.178 0.000 1.221 61 L HN 0.295 nan 8.230 nan 0.000 0.418 62 P HA 0.179 nan 4.420 nan 0.000 0.271 62 P C -0.724 176.658 177.300 0.137 0.000 1.216 62 P CA -0.096 63.087 63.100 0.139 0.000 0.771 62 P CB 0.596 32.361 31.700 0.108 0.000 0.864 63 T N -1.482 113.143 114.554 0.119 0.000 2.937 63 T HA 0.233 4.583 4.350 -0.001 0.000 0.283 63 T C 1.103 175.856 174.700 0.087 0.000 1.012 63 T CA -0.580 61.576 62.100 0.092 0.000 0.997 63 T CB 0.565 69.470 68.868 0.060 0.000 1.136 63 T HN 0.366 nan 8.240 nan 0.000 0.551 64 D N -0.281 120.173 120.400 0.090 0.000 2.384 64 D HA -0.151 4.489 4.640 -0.001 0.000 0.222 64 D C 0.896 177.236 176.300 0.065 0.000 0.976 64 D CA 0.769 54.819 54.000 0.083 0.000 0.915 64 D CB -0.767 40.088 40.800 0.092 0.000 0.896 64 D HN 0.875 nan 8.370 nan 0.000 0.523 65 N N -1.917 116.821 118.700 0.064 0.000 2.235 65 N HA 0.243 4.983 4.740 -0.001 0.000 0.231 65 N C 1.240 176.779 175.510 0.049 0.000 1.177 65 N CA 0.012 53.091 53.050 0.047 0.000 0.874 65 N CB 0.784 39.294 38.487 0.038 0.000 1.097 65 N HN 0.145 nan 8.380 nan 0.000 0.518 66 G N 1.150 109.985 108.800 0.058 0.000 2.268 66 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.240 66 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.240 66 G C -0.069 174.876 174.900 0.075 0.000 1.010 66 G CA -0.016 45.118 45.100 0.057 0.000 0.618 66 G HN 0.364 nan 8.290 nan 0.000 0.516 67 K N 0.317 120.776 120.400 0.098 0.000 2.258 67 K HA 0.552 4.872 4.320 -0.001 0.000 0.264 67 K C 0.277 176.978 176.600 0.167 0.000 1.007 67 K CA -0.200 56.185 56.287 0.163 0.000 0.941 67 K CB 0.857 33.471 32.500 0.190 0.000 0.966 67 K HN 0.231 nan 8.250 nan 0.000 0.480 68 L N 3.290 124.626 121.223 0.189 0.000 2.275 68 L HA 0.327 4.667 4.340 -0.001 0.000 0.288 68 L C -0.169 176.900 176.870 0.332 0.000 1.046 68 L CA -0.622 54.342 54.840 0.208 0.000 0.805 68 L CB 0.511 42.635 42.059 0.108 0.000 1.193 68 L HN 0.540 nan 8.230 nan 0.000 0.426 69 F N 2.897 122.918 119.950 0.118 0.000 2.471 69 F HA 0.107 4.633 4.527 -0.001 0.000 0.365 69 F C 0.926 176.791 175.800 0.109 0.000 1.095 69 F CA -0.383 57.651 58.000 0.058 0.000 1.174 69 F CB 0.972 39.942 39.000 -0.050 0.000 1.105 69 F HN 0.443 nan 8.300 nan 0.000 0.535 70 S N 5.484 121.198 115.700 0.024 0.000 2.498 70 S HA 0.123 4.593 4.470 -0.001 0.000 0.314 70 S C 0.270 174.593 174.600 -0.462 0.000 1.141 70 S CA 0.027 58.112 58.200 -0.193 0.000 1.087 70 S CB 0.069 63.274 63.200 0.007 0.000 1.178 70 S HN 0.942 nan 8.310 nan 0.000 0.533 71 T N 3.530 117.677 114.554 -0.677 0.000 2.121 71 T HA 0.868 5.217 4.350 -0.001 0.000 0.197 71 T C 0.630 175.080 174.700 -0.418 0.000 0.822 71 T CA 0.670 62.395 62.100 -0.625 0.000 1.195 71 T CB 0.518 68.881 68.868 -0.842 0.000 3.009 71 T HN 1.289 nan 8.240 nan 0.000 0.449 72 G N 0.534 109.117 108.800 -0.361 0.000 2.331 72 G HA2 0.022 3.982 3.960 -0.001 0.000 0.479 72 G HA3 0.022 3.982 3.960 -0.001 0.000 0.479 72 G C -1.088 173.612 174.900 -0.334 0.000 1.262 72 G CA -0.527 44.361 45.100 -0.353 0.000 1.029 72 G HN 0.914 nan 8.290 nan 0.000 0.487 73 N N 0.409 118.876 118.700 -0.388 0.000 2.492 73 N HA 0.286 5.026 4.740 -0.001 0.000 0.262 73 N C -0.037 175.353 175.510 -0.199 0.000 1.202 73 N CA -0.295 52.570 53.050 -0.308 0.000 0.926 73 N CB 0.306 38.507 38.487 -0.477 0.000 1.078 73 N HN 0.566 nan 8.380 nan 0.000 0.454 74 H N 4.962 123.910 119.070 -0.204 0.000 2.864 74 H HA 0.100 4.656 4.556 -0.000 0.000 0.281 74 H C -1.700 173.521 175.328 -0.180 0.000 1.093 74 H CA -2.051 53.859 56.048 -0.230 0.000 1.453 74 H CB 1.136 30.805 29.762 -0.155 0.000 1.462 74 H HN 0.576 nan 8.280 nan 0.000 0.480 75 P HA -0.189 nan 4.420 nan 0.000 0.215 75 P C 1.869 179.046 177.300 -0.205 0.000 1.153 75 P CA 0.679 63.493 63.100 -0.476 0.000 0.853 75 P CB 0.752 31.908 31.700 -0.907 0.000 0.788 76 I N 0.542 121.096 120.570 -0.026 0.000 2.226 76 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 76 I C 2.231 178.424 176.117 0.126 0.000 1.100 76 I CA 1.722 63.065 61.300 0.073 0.000 1.374 76 I CB -0.965 37.127 38.000 0.154 0.000 1.057 76 I HN 0.079 nan 8.210 nan 0.000 0.413 77 E N -0.501 119.807 120.200 0.179 0.000 2.268 77 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 77 E C 1.875 178.622 176.600 0.247 0.000 0.995 77 E CA 1.550 58.021 56.400 0.118 0.000 0.836 77 E CB -0.023 29.675 29.700 -0.003 0.000 0.763 77 E HN 0.452 nan 8.360 nan 0.000 0.491 78 T N -1.419 113.265 114.554 0.217 0.000 3.022 78 T HA 0.150 4.500 4.350 -0.001 0.000 0.250 78 T C 1.555 176.464 174.700 0.347 0.000 1.060 78 T CA -0.081 62.217 62.100 0.331 0.000 1.013 78 T CB 0.263 69.258 68.868 0.210 0.000 0.982 78 T HN 0.022 nan 8.240 nan 0.000 0.508 79 L N -0.295 121.060 121.223 0.221 0.000 2.388 79 L HA 0.305 4.645 4.340 -0.001 0.000 0.209 79 L C 2.155 179.244 176.870 0.365 0.000 1.061 79 L CA 0.111 55.117 54.840 0.277 0.000 0.834 79 L CB -0.206 41.920 42.059 0.111 0.000 1.029 79 L HN 0.202 nan 8.230 nan 0.000 0.473 80 L N 0.642 122.011 121.223 0.243 0.000 1.976 80 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 80 L C -0.341 176.708 176.870 0.299 0.000 1.071 80 L CA 2.342 57.328 54.840 0.244 0.000 0.746 80 L CB -1.839 40.334 42.059 0.190 0.000 0.890 80 L HN 0.070 nan 8.230 nan 0.000 0.432 81 P HA -0.196 nan 4.420 nan 0.000 0.215 81 P C 2.077 179.427 177.300 0.084 0.000 1.157 81 P CA 1.467 64.614 63.100 0.078 0.000 0.874 81 P CB -0.019 31.574 31.700 -0.178 0.000 0.790 82 L N -3.100 118.223 121.223 0.167 0.000 2.362 82 L HA -0.160 4.179 4.340 -0.001 0.000 0.219 82 L C 2.449 179.638 176.870 0.531 0.000 1.134 82 L CA 1.122 56.142 54.840 0.300 0.000 0.807 82 L CB -0.600 41.576 42.059 0.194 0.000 0.927 82 L HN 0.034 nan 8.230 nan 0.000 0.447 83 Y N -0.656 119.769 120.300 0.209 0.000 2.206 83 Y HA -0.211 4.339 4.550 -0.001 0.000 0.292 83 Y C 2.898 178.709 175.900 -0.149 0.000 1.123 83 Y CA 1.256 59.173 58.100 -0.304 0.000 1.142 83 Y CB 0.075 38.307 38.460 -0.380 0.000 1.006 83 Y HN 0.135 nan 8.280 nan 0.000 0.518 84 H N 0.337 119.374 119.070 -0.056 0.000 2.319 84 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 84 H C 2.254 177.551 175.328 -0.052 0.000 1.092 84 H CA 2.182 58.163 56.048 -0.112 0.000 1.302 84 H CB -0.324 29.420 29.762 -0.030 0.000 1.373 84 H HN 0.392 nan 8.280 nan 0.000 0.497 85 L N -0.288 121.042 121.223 0.178 0.000 2.156 85 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 85 L C 2.711 179.725 176.870 0.240 0.000 1.095 85 L CA 0.815 55.784 54.840 0.214 0.000 0.770 85 L CB -0.445 41.721 42.059 0.178 0.000 0.914 85 L HN 0.360 nan 8.230 nan 0.000 0.439 86 H N 0.332 119.482 119.070 0.133 0.000 2.389 86 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 86 H C 2.086 177.393 175.328 -0.035 0.000 1.081 86 H CA 1.440 57.553 56.048 0.108 0.000 1.345 86 H CB 0.401 30.276 29.762 0.188 0.000 1.393 86 H HN 0.324 nan 8.280 nan 0.000 0.520 87 A N 1.159 123.963 122.820 -0.026 0.000 1.902 87 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 87 A C 2.455 179.969 177.584 -0.116 0.000 1.181 87 A CA 1.506 53.473 52.037 -0.116 0.000 0.623 87 A CB -0.909 17.955 19.000 -0.227 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.443 88 A N -1.621 121.152 122.820 -0.079 0.000 2.261 88 A HA 0.403 4.722 4.320 -0.001 0.000 0.208 88 A C 1.720 179.098 177.584 -0.345 0.000 1.223 88 A CA 1.183 53.142 52.037 -0.130 0.000 0.833 88 A CB -1.254 17.745 19.000 -0.000 0.000 0.830 88 A HN 1.938 nan 8.150 nan 0.000 0.483 89 G N -1.968 106.642 108.800 -0.316 0.000 2.176 89 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 89 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 89 G C 0.021 174.678 174.900 -0.405 0.000 0.979 89 G CA 0.107 44.966 45.100 -0.403 0.000 0.641 89 G HN 0.452 nan 8.290 nan 0.000 0.530 90 F N 2.728 122.626 119.950 -0.086 0.000 2.335 90 F HA 0.385 4.912 4.527 -0.001 0.000 0.365 90 F C 1.065 176.877 175.800 0.019 0.000 1.122 90 F CA -0.894 57.095 58.000 -0.019 0.000 1.151 90 F CB 0.592 39.602 39.000 0.016 0.000 1.282 90 F HN 0.062 nan 8.300 nan 0.000 0.513 91 E N 3.333 123.622 120.200 0.148 0.000 2.397 91 E HA 0.226 4.576 4.350 -0.001 0.000 0.254 91 E C -0.750 175.971 176.600 0.200 0.000 1.231 91 E CA -0.233 56.217 56.400 0.083 0.000 0.954 91 E CB 1.066 30.748 29.700 -0.030 0.000 1.024 91 E HN 0.428 nan 8.360 nan 0.000 0.481 92 F N -1.751 118.257 119.950 0.097 0.000 2.599 92 F HA 0.636 5.162 4.527 -0.001 0.000 0.311 92 F C -0.546 175.268 175.800 0.023 0.000 1.076 92 F CA -1.124 56.926 58.000 0.083 0.000 0.937 92 F CB 1.296 40.349 39.000 0.089 0.000 1.282 92 F HN 0.238 nan 8.300 nan 0.000 0.460 93 E N 1.087 121.489 120.200 0.338 0.000 2.299 93 E HA 0.754 5.103 4.350 -0.001 0.000 0.265 93 E C -1.639 175.067 176.600 0.178 0.000 0.911 93 E CA -1.266 55.257 56.400 0.204 0.000 0.789 93 E CB 2.850 32.678 29.700 0.214 0.000 1.246 93 E HN 0.597 nan 8.360 nan 0.000 0.427 94 V N 1.147 121.097 119.914 0.060 0.000 2.604 94 V HA 0.798 4.918 4.120 -0.001 0.000 0.305 94 V C -0.686 175.399 176.094 -0.014 0.000 1.043 94 V CA -0.737 61.558 62.300 -0.010 0.000 0.888 94 V CB 1.487 33.242 31.823 -0.113 0.000 0.995 94 V HN 0.736 nan 8.190 nan 0.000 0.429 95 A N 2.753 125.554 122.820 -0.032 0.000 2.393 95 A HA 0.929 5.248 4.320 -0.001 0.000 0.306 95 A C -0.139 177.420 177.584 -0.042 0.000 1.050 95 A CA -0.475 51.539 52.037 -0.038 0.000 0.724 95 A CB 1.865 20.828 19.000 -0.062 0.000 1.248 95 A HN 0.944 nan 8.150 nan 0.000 0.424 96 T N -0.489 114.045 114.554 -0.034 0.000 2.940 96 T HA 0.554 4.904 4.350 -0.001 0.000 0.288 96 T C 1.013 175.694 174.700 -0.032 0.000 1.033 96 T CA -0.598 61.478 62.100 -0.040 0.000 1.033 96 T CB 0.886 69.731 68.868 -0.038 0.000 1.079 96 T HN 0.367 nan 8.240 nan 0.000 0.496 97 I N 1.176 121.727 120.570 -0.032 0.000 2.530 97 I HA -0.184 3.986 4.170 -0.001 0.000 0.257 97 I C 2.402 178.509 176.117 -0.017 0.000 1.179 97 I CA 1.630 62.917 61.300 -0.022 0.000 1.440 97 I CB -0.265 37.725 38.000 -0.018 0.000 1.087 97 I HN 0.861 nan 8.210 nan 0.000 0.440 98 S N -1.241 114.449 115.700 -0.017 0.000 2.524 98 S HA 0.346 4.816 4.470 -0.001 0.000 0.222 98 S C 1.624 176.219 174.600 -0.009 0.000 1.040 98 S CA 0.353 58.546 58.200 -0.011 0.000 0.915 98 S CB 1.073 64.268 63.200 -0.009 0.000 0.831 98 S HN 0.490 nan 8.310 nan 0.000 0.492 99 G N 1.425 110.219 108.800 -0.011 0.000 2.217 99 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.246 99 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.246 99 G C 0.032 174.932 174.900 -0.000 0.000 0.990 99 G CA 0.171 45.268 45.100 -0.005 0.000 0.627 99 G HN 0.511 nan 8.290 nan 0.000 0.522 100 L N 1.967 123.189 121.223 -0.003 0.000 2.483 100 L HA 0.359 4.699 4.340 -0.001 0.000 0.275 100 L C 1.896 178.768 176.870 0.002 0.000 1.220 100 L CA -0.039 54.803 54.840 0.002 0.000 0.833 100 L CB 0.545 42.604 42.059 -0.000 0.000 1.102 100 L HN 0.576 nan 8.230 nan 0.000 0.490 101 M N 0.456 120.066 119.600 0.016 0.000 2.247 101 M HA 0.096 4.575 4.480 -0.001 0.000 0.318 101 M C 0.080 176.379 176.300 -0.002 0.000 1.054 101 M CA 0.163 55.482 55.300 0.032 0.000 1.117 101 M CB -0.130 32.505 32.600 0.058 0.000 1.515 101 M HN 0.426 nan 8.290 nan 0.000 0.442 102 T N 3.294 117.849 114.554 0.002 0.000 2.940 102 T HA 0.177 4.527 4.350 -0.001 0.000 0.309 102 T C 0.037 174.604 174.700 -0.220 0.000 1.056 102 T CA -0.267 61.750 62.100 -0.138 0.000 1.137 102 T CB 0.228 69.014 68.868 -0.136 0.000 0.976 102 T HN 0.467 nan 8.240 nan 0.000 0.547 103 K N 2.914 123.102 120.400 -0.354 0.000 2.274 103 K HA 0.454 4.774 4.320 -0.001 0.000 0.262 103 K C -0.906 175.349 176.600 -0.575 0.000 0.961 103 K CA -0.325 55.770 56.287 -0.320 0.000 0.833 103 K CB 1.371 33.733 32.500 -0.229 0.000 1.102 103 K HN 0.494 nan 8.250 nan 0.000 0.436 104 F N 0.633 120.286 119.950 -0.496 0.000 2.507 104 F HA 0.227 4.754 4.527 -0.001 0.000 0.327 104 F C 0.837 176.054 175.800 -0.971 0.000 1.068 104 F CA -0.843 56.634 58.000 -0.872 0.000 0.965 104 F CB 1.756 39.915 39.000 -1.402 0.000 1.192 104 F HN 0.372 nan 8.300 nan 0.000 0.476 105 E N 2.727 122.449 120.200 -0.797 0.000 1.802 105 E HA 0.014 4.363 4.350 -0.001 0.000 0.265 105 E C -0.201 175.617 176.600 -1.304 0.000 1.168 105 E CA 0.019 55.654 56.400 -1.274 0.000 1.033 105 E CB 0.009 28.658 29.700 -1.752 0.000 1.095 105 E HN 0.608 nan 8.360 nan 0.000 0.436 106 Y N 0.811 120.666 120.300 -0.741 0.000 2.483 106 Y HA -0.186 4.364 4.550 -0.000 0.000 0.291 106 Y C 1.762 177.389 175.900 -0.455 0.000 1.143 106 Y CA 0.617 58.393 58.100 -0.540 0.000 1.289 106 Y CB -0.129 38.158 38.460 -0.289 0.000 0.983 106 Y HN 0.663 nan 8.280 nan 0.000 0.556 107 W N -1.549 119.625 121.300 -0.211 0.000 3.096 107 W HA 0.391 5.050 4.660 -0.001 0.000 0.241 107 W C 0.707 177.106 176.519 -0.200 0.000 1.316 107 W CA 0.641 57.853 57.345 -0.222 0.000 1.520 107 W CB -0.538 28.744 29.460 -0.296 0.000 1.128 107 W HN 0.095 nan 8.180 nan 0.000 0.707 108 A N 0.712 123.297 122.820 -0.391 0.000 2.603 108 A HA 0.310 4.630 4.320 -0.001 0.000 0.277 108 A C 0.150 177.442 177.584 -0.486 0.000 1.158 108 A CA -0.489 51.314 52.037 -0.390 0.000 0.962 108 A CB -0.283 18.219 19.000 -0.829 0.000 1.189 108 A HN 0.096 nan 8.150 nan 0.000 0.552 109 M N 2.570 121.849 119.600 -0.536 0.000 2.146 109 M HA 0.337 4.816 4.480 -0.001 0.000 0.352 109 M C -2.456 173.463 176.300 -0.634 0.000 1.343 109 M CA -2.431 52.453 55.300 -0.694 0.000 1.115 109 M CB 0.492 32.555 32.600 -0.895 0.000 1.657 109 M HN -0.040 nan 8.290 nan 0.000 0.471 110 P HA 0.017 nan 4.420 nan 0.000 0.266 110 P C -0.380 176.762 177.300 -0.263 0.000 1.419 110 P CA 0.274 63.217 63.100 -0.263 0.000 1.112 110 P CB -0.120 31.473 31.700 -0.178 0.000 1.438 111 H N 1.714 120.726 119.070 -0.097 0.000 2.535 111 H HA 0.081 4.637 4.556 -0.000 0.000 0.273 111 H C 1.136 176.431 175.328 -0.055 0.000 0.983 111 H CA 0.999 56.996 56.048 -0.084 0.000 1.238 111 H CB 0.348 30.064 29.762 -0.077 0.000 1.412 111 H HN 0.325 nan 8.280 nan 0.000 0.562 112 K N 0.305 120.736 120.400 0.052 0.000 2.374 112 K HA 0.013 4.332 4.320 -0.001 0.000 0.196 112 K C 0.212 176.814 176.600 0.003 0.000 1.023 112 K CA -0.120 56.184 56.287 0.028 0.000 1.103 112 K CB 0.736 33.249 32.500 0.023 0.000 0.848 112 K HN 0.079 nan 8.250 nan 0.000 0.528 113 D N 1.210 121.597 120.400 -0.022 0.000 2.382 113 D HA -0.055 4.585 4.640 -0.001 0.000 0.259 113 D C 0.227 176.510 176.300 -0.028 0.000 1.224 113 D CA 0.431 54.408 54.000 -0.038 0.000 0.894 113 D CB 1.119 41.873 40.800 -0.076 0.000 1.127 113 D HN 0.100 nan 8.370 nan 0.000 0.487 114 E N 2.321 122.509 120.200 -0.020 0.000 2.482 114 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 114 E C 0.932 177.521 176.600 -0.019 0.000 1.047 114 E CA 0.821 57.215 56.400 -0.008 0.000 0.869 114 E CB 0.425 30.126 29.700 0.001 0.000 0.836 114 E HN 0.333 nan 8.360 nan 0.000 0.520 115 K N -1.727 118.635 120.400 -0.062 0.000 2.325 115 K HA 0.120 4.439 4.320 -0.001 0.000 0.203 115 K C 1.682 178.151 176.600 -0.219 0.000 1.128 115 K CA 0.346 56.557 56.287 -0.128 0.000 0.931 115 K CB 0.364 32.766 32.500 -0.163 0.000 1.125 115 K HN -0.126 nan 8.250 nan 0.000 0.487 116 V N 1.747 121.530 119.914 -0.218 0.000 2.343 116 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 116 V C 2.259 178.360 176.094 0.012 0.000 1.051 116 V CA 1.527 63.731 62.300 -0.160 0.000 1.036 116 V CB -0.359 31.372 31.823 -0.154 0.000 0.654 116 V HN 0.324 nan 8.190 nan 0.000 0.451 117 M N -0.478 119.120 119.600 -0.003 0.000 2.059 117 M HA -0.094 4.386 4.480 -0.001 0.000 0.259 117 M C 0.232 176.613 176.300 0.136 0.000 1.072 117 M CA 2.307 57.647 55.300 0.067 0.000 1.117 117 M CB -2.282 30.343 32.600 0.042 0.000 1.320 117 M HN 0.254 nan 8.290 nan 0.000 0.408 118 P HA -0.181 nan 4.420 nan 0.000 0.217 118 P C 1.517 178.900 177.300 0.139 0.000 1.148 118 P CA 1.192 64.346 63.100 0.089 0.000 0.828 118 P CB -0.346 31.395 31.700 0.068 0.000 0.783 119 F N -0.388 119.566 119.950 0.007 0.000 2.060 119 F HA -0.149 4.378 4.527 -0.001 0.000 0.295 119 F C 2.142 178.040 175.800 0.163 0.000 1.120 119 F CA 1.016 59.059 58.000 0.072 0.000 1.205 119 F CB -1.335 37.691 39.000 0.044 0.000 0.986 119 F HN -0.172 nan 8.300 nan 0.000 0.470 120 F N 1.601 121.509 119.950 -0.070 0.000 2.091 120 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 120 F C 2.340 178.100 175.800 -0.067 0.000 1.103 120 F CA 2.150 60.062 58.000 -0.147 0.000 1.228 120 F CB -0.649 38.240 39.000 -0.186 0.000 0.984 120 F HN -0.042 nan 8.300 nan 0.000 0.477 121 E N 0.361 120.526 120.200 -0.057 0.000 2.097 121 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 121 E C 2.242 178.714 176.600 -0.214 0.000 1.000 121 E CA 1.501 57.815 56.400 -0.143 0.000 0.804 121 E CB -0.676 29.026 29.700 0.004 0.000 0.740 121 E HN 0.636 nan 8.360 nan 0.000 0.454 122 Q N -0.607 119.065 119.800 -0.214 0.000 2.046 122 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 122 Q C 1.340 177.095 176.000 -0.408 0.000 0.975 122 Q CA 1.361 56.969 55.803 -0.324 0.000 0.836 122 Q CB -0.020 28.468 28.738 -0.418 0.000 0.896 122 Q HN 0.491 nan 8.270 nan 0.000 0.428 123 H N -1.174 117.776 119.070 -0.200 0.000 2.551 123 H HA 0.122 4.678 4.556 -0.001 0.000 0.271 123 H C 1.429 176.715 175.328 -0.070 0.000 0.984 123 H CA -0.049 55.905 56.048 -0.157 0.000 1.164 123 H CB 0.459 30.124 29.762 -0.160 0.000 1.437 123 H HN 0.091 nan 8.280 nan 0.000 0.550 124 K N 0.683 120.994 120.400 -0.148 0.000 2.097 124 K HA -0.268 4.052 4.320 -0.001 0.000 0.214 124 K C 2.329 178.961 176.600 0.054 0.000 1.052 124 K CA 1.687 57.858 56.287 -0.195 0.000 0.932 124 K CB -0.201 32.000 32.500 -0.498 0.000 0.716 124 K HN 0.148 nan 8.250 nan 0.000 0.455 125 S N 0.167 115.863 115.700 -0.006 0.000 2.420 125 S HA -0.119 4.351 4.470 -0.001 0.000 0.237 125 S C 1.713 176.332 174.600 0.031 0.000 1.023 125 S CA 1.258 59.465 58.200 0.013 0.000 0.991 125 S CB -0.172 63.019 63.200 -0.016 0.000 0.792 125 S HN 0.325 nan 8.310 nan 0.000 0.488 126 L N -0.742 120.489 121.223 0.013 0.000 2.131 126 L HA 0.058 4.398 4.340 -0.001 0.000 0.206 126 L C 1.991 178.823 176.870 -0.064 0.000 1.087 126 L CA 0.900 55.703 54.840 -0.060 0.000 0.767 126 L CB -0.471 41.496 42.059 -0.152 0.000 0.917 126 L HN 0.295 nan 8.230 nan 0.000 0.441 127 F N -0.260 119.784 119.950 0.156 0.000 2.259 127 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 127 F C 2.745 178.591 175.800 0.078 0.000 1.088 127 F CA 1.074 59.158 58.000 0.141 0.000 1.358 127 F CB -0.339 38.836 39.000 0.291 0.000 1.040 127 F HN -0.105 nan 8.300 nan 0.000 0.505 128 R N 0.035 120.680 120.500 0.242 0.000 2.153 128 R HA 0.007 4.347 4.340 -0.001 0.000 0.218 128 R C -0.232 176.119 176.300 0.085 0.000 1.072 128 R CA 0.839 57.031 56.100 0.153 0.000 0.990 128 R CB -0.121 30.253 30.300 0.124 0.000 0.889 128 R HN 0.195 nan 8.270 nan 0.000 0.452 129 N N 1.047 119.785 118.700 0.062 0.000 2.918 129 N HA 0.198 4.938 4.740 -0.001 0.000 0.270 129 N C -2.605 172.917 175.510 0.020 0.000 1.536 129 N CA -1.160 51.910 53.050 0.033 0.000 0.877 129 N CB 1.584 40.084 38.487 0.021 0.000 1.190 129 N HN 0.137 nan 8.380 nan 0.000 0.492 130 P HA 0.225 nan 4.420 nan 0.000 0.279 130 P C -0.594 176.708 177.300 0.003 0.000 1.282 130 P CA -0.388 62.715 63.100 0.006 0.000 0.788 130 P CB 1.358 33.062 31.700 0.006 0.000 1.139 131 K N -0.017 120.382 120.400 -0.001 0.000 2.095 131 K HA 0.346 4.665 4.320 -0.001 0.000 0.252 131 K C 0.109 176.703 176.600 -0.011 0.000 0.977 131 K CA -0.917 55.369 56.287 -0.001 0.000 0.900 131 K CB 1.165 33.669 32.500 0.007 0.000 1.060 131 K HN 0.323 nan 8.250 nan 0.000 0.449 132 K N 1.548 121.942 120.400 -0.010 0.000 2.416 132 K HA -0.035 4.284 4.320 -0.001 0.000 0.283 132 K C 1.186 177.771 176.600 -0.025 0.000 1.037 132 K CA -0.204 56.074 56.287 -0.015 0.000 0.995 132 K CB 0.428 32.921 32.500 -0.011 0.000 0.938 132 K HN 0.384 nan 8.250 nan 0.000 0.475 133 L N 5.370 126.574 121.223 -0.032 0.000 2.042 133 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 133 L C 1.950 178.793 176.870 -0.044 0.000 1.076 133 L CA 2.307 57.119 54.840 -0.047 0.000 0.749 133 L CB -0.802 41.231 42.059 -0.043 0.000 0.893 133 L HN 0.874 nan 8.230 nan 0.000 0.432 134 A N -0.862 121.941 122.820 -0.029 0.000 1.908 134 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 134 A C 1.995 179.563 177.584 -0.027 0.000 1.181 134 A CA 2.031 54.054 52.037 -0.023 0.000 0.627 134 A CB -0.857 18.135 19.000 -0.013 0.000 0.818 134 A HN 0.528 nan 8.150 nan 0.000 0.445 135 D N -0.440 119.946 120.400 -0.023 0.000 2.144 135 D HA -0.084 4.556 4.640 -0.001 0.000 0.199 135 D C 2.062 178.347 176.300 -0.025 0.000 0.984 135 D CA 1.382 55.371 54.000 -0.019 0.000 0.834 135 D CB -0.354 40.440 40.800 -0.011 0.000 0.955 135 D HN 0.261 nan 8.370 nan 0.000 0.465 136 V N 0.422 120.315 119.914 -0.035 0.000 2.307 136 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 136 V C 2.640 178.675 176.094 -0.098 0.000 1.045 136 V CA 0.935 63.208 62.300 -0.045 0.000 1.024 136 V CB -0.575 31.201 31.823 -0.077 0.000 0.651 136 V HN 0.053 nan 8.190 nan 0.000 0.449 137 V N 0.577 120.426 119.914 -0.107 0.000 2.392 137 V HA -0.245 3.875 4.120 -0.001 0.000 0.249 137 V C 2.604 178.646 176.094 -0.086 0.000 1.059 137 V CA 1.991 64.218 62.300 -0.122 0.000 1.051 137 V CB -1.031 30.752 31.823 -0.067 0.000 0.658 137 V HN 0.568 nan 8.190 nan 0.000 0.455 138 A N -1.677 121.112 122.820 -0.051 0.000 2.168 138 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 138 A C 2.293 179.861 177.584 -0.027 0.000 1.152 138 A CA 1.514 53.535 52.037 -0.027 0.000 0.716 138 A CB -0.223 18.768 19.000 -0.015 0.000 0.794 138 A HN 0.439 nan 8.150 nan 0.000 0.465 139 S N -0.756 114.915 115.700 -0.048 0.000 2.539 139 S HA 0.373 4.842 4.470 -0.001 0.000 0.221 139 S C 0.654 175.216 174.600 -0.063 0.000 0.987 139 S CA -0.400 57.776 58.200 -0.039 0.000 0.929 139 S CB -0.240 62.942 63.200 -0.030 0.000 0.832 139 S HN 0.455 nan 8.310 nan 0.000 0.492 145 E N 1.286 121.417 120.200 -0.115 0.000 2.359 145 E HA 0.133 4.483 4.350 -0.001 0.000 0.187 145 E C -1.047 175.494 176.600 -0.099 0.000 1.081 145 E CA 0.129 56.474 56.400 -0.092 0.000 0.929 145 E CB 0.171 29.793 29.700 -0.129 0.000 1.086 145 E HN 0.412 nan 8.360 nan 0.000 0.462 146 Y N -0.279 120.139 120.300 0.196 0.000 2.336 146 Y HA 0.297 4.847 4.550 -0.001 0.000 0.335 146 Y C 0.940 177.004 175.900 0.274 0.000 1.046 146 Y CA -0.628 57.599 58.100 0.211 0.000 1.198 146 Y CB 1.338 39.896 38.460 0.165 0.000 1.182 146 Y HN -0.012 nan 8.280 nan 0.000 0.502 147 A N 2.154 125.173 122.820 0.331 0.000 2.343 147 A HA 0.724 5.044 4.320 -0.001 0.000 0.223 147 A C 0.590 178.298 177.584 0.206 0.000 1.214 147 A CA 0.630 52.793 52.037 0.209 0.000 0.900 147 A CB 0.109 19.138 19.000 0.049 0.000 0.942 147 A HN 0.703 nan 8.150 nan 0.000 0.507 148 A N -0.641 122.312 122.820 0.222 0.000 2.612 148 A HA 0.679 4.999 4.320 -0.001 0.000 0.293 148 A C -1.460 176.248 177.584 0.207 0.000 1.075 148 A CA -0.361 51.800 52.037 0.207 0.000 0.680 148 A CB 0.673 19.712 19.000 0.064 0.000 1.279 148 A HN 0.178 nan 8.150 nan 0.000 0.411 149 I N 1.424 122.119 120.570 0.208 0.000 2.418 149 I HA 0.376 4.545 4.170 -0.001 0.000 0.287 149 I C -1.437 174.844 176.117 0.273 0.000 1.008 149 I CA -0.305 61.103 61.300 0.180 0.000 1.104 149 I CB 1.571 39.661 38.000 0.152 0.000 1.264 149 I HN 0.620 nan 8.210 nan 0.000 0.438 150 F N 8.148 128.132 119.950 0.057 0.000 2.388 150 F HA 0.490 5.017 4.527 -0.001 0.000 0.358 150 F C -0.572 175.258 175.800 0.051 0.000 1.122 150 F CA -1.051 56.987 58.000 0.063 0.000 1.056 150 F CB 1.269 40.295 39.000 0.044 0.000 1.155 150 F HN 0.013 nan 8.300 nan 0.000 0.461 151 V N 8.866 128.673 119.914 -0.178 0.000 2.293 151 V HA 0.346 4.466 4.120 -0.001 0.000 0.275 151 V C -2.193 173.552 176.094 -0.582 0.000 1.021 151 V CA -1.787 60.315 62.300 -0.329 0.000 0.815 151 V CB 0.753 32.512 31.823 -0.107 0.000 1.025 151 V HN 0.594 nan 8.190 nan 0.000 0.448 152 P HA 0.342 nan 4.420 nan 0.000 0.275 152 P C 0.499 177.625 177.300 -0.289 0.000 1.270 152 P CA 0.163 62.880 63.100 -0.638 0.000 0.791 152 P CB 0.804 32.191 31.700 -0.522 0.000 1.089 153 G N -2.131 106.574 108.800 -0.159 0.000 2.857 153 G HA2 0.622 4.582 3.960 -0.001 0.000 0.217 153 G HA3 0.622 4.582 3.960 -0.001 0.000 0.217 153 G C -0.253 174.602 174.900 -0.075 0.000 1.357 153 G CA -0.629 44.408 45.100 -0.106 0.000 1.033 153 G HN 0.809 nan 8.290 nan 0.000 0.571 154 G N -2.462 106.321 108.800 -0.027 0.000 2.719 154 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.686 154 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.686 154 G C 0.277 175.095 174.900 -0.136 0.000 1.201 154 G CA 0.051 45.153 45.100 0.004 0.000 0.768 154 G HN 0.849 nan 8.290 nan 0.000 0.629 155 H N 1.146 120.084 119.070 -0.220 0.000 2.567 155 H HA -0.002 4.554 4.556 -0.001 0.000 0.276 155 H C 2.543 177.740 175.328 -0.220 0.000 1.016 155 H CA 1.153 57.011 56.048 -0.316 0.000 1.186 155 H CB 0.176 29.874 29.762 -0.107 0.000 1.351 155 H HN 0.706 nan 8.280 nan 0.000 0.605 156 G N 0.648 109.373 108.800 -0.125 0.000 2.443 156 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 156 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 156 G C 1.888 176.709 174.900 -0.132 0.000 1.131 156 G CA 0.555 45.564 45.100 -0.152 0.000 0.775 156 G HN 0.414 nan 8.290 nan 0.000 0.547 157 A N 0.416 123.141 122.820 -0.158 0.000 2.121 157 A HA 0.205 4.525 4.320 -0.001 0.000 0.218 157 A C 2.262 179.787 177.584 -0.098 0.000 1.154 157 A CA 0.658 52.607 52.037 -0.147 0.000 0.679 157 A CB -0.237 18.651 19.000 -0.186 0.000 0.795 157 A HN 0.373 nan 8.150 nan 0.000 0.458 158 L N -0.564 120.603 121.223 -0.094 0.000 2.291 158 L HA 0.040 4.380 4.340 -0.001 0.000 0.214 158 L C 0.167 177.120 176.870 0.138 0.000 1.120 158 L CA 0.308 55.167 54.840 0.031 0.000 0.799 158 L CB -0.362 41.682 42.059 -0.025 0.000 0.925 158 L HN 0.288 nan 8.230 nan 0.000 0.446 159 I N 0.023 120.627 120.570 0.055 0.000 2.337 159 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 159 I C 1.326 177.459 176.117 0.027 0.000 1.046 159 I CA 0.264 61.599 61.300 0.057 0.000 1.324 159 I CB 0.904 38.921 38.000 0.028 0.000 1.409 159 I HN 0.212 nan 8.210 nan 0.000 0.494 160 G N 4.994 113.814 108.800 0.034 0.000 2.990 160 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.225 160 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.225 160 G C 0.895 175.804 174.900 0.016 0.000 1.304 160 G CA 0.430 45.538 45.100 0.014 0.000 0.816 160 G HN 0.531 nan 8.290 nan 0.000 0.528 161 L N 1.528 122.758 121.223 0.011 0.000 2.013 161 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 161 L C 0.055 176.949 176.870 0.040 0.000 1.073 161 L CA 2.304 57.151 54.840 0.012 0.000 0.753 161 L CB -1.492 40.558 42.059 -0.016 0.000 0.890 161 L HN 0.314 nan 8.230 nan 0.000 0.432 162 P HA -0.122 nan 4.420 nan 0.000 0.228 162 P C 0.745 178.073 177.300 0.046 0.000 1.151 162 P CA 1.133 64.285 63.100 0.088 0.000 0.770 162 P CB 0.071 31.871 31.700 0.167 0.000 0.786 163 E N -1.780 118.438 120.200 0.030 0.000 2.583 163 E HA 0.136 4.486 4.350 -0.001 0.000 0.213 163 E C 0.123 176.749 176.600 0.044 0.000 0.989 163 E CA 0.056 56.475 56.400 0.031 0.000 0.991 163 E CB 0.299 29.995 29.700 -0.007 0.000 1.040 163 E HN 0.009 nan 8.360 nan 0.000 0.481 164 S N 1.120 116.847 115.700 0.045 0.000 2.489 164 S HA 0.115 4.584 4.470 -0.001 0.000 0.277 164 S C 1.083 175.713 174.600 0.050 0.000 1.230 164 S CA -0.207 58.014 58.200 0.036 0.000 1.053 164 S CB 1.459 64.674 63.200 0.024 0.000 0.955 164 S HN 0.090 nan 8.310 nan 0.000 0.488 165 Q N 2.872 122.696 119.800 0.041 0.000 2.084 165 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 165 Q C 1.101 177.125 176.000 0.040 0.000 0.978 165 Q CA 2.057 57.887 55.803 0.045 0.000 0.844 165 Q CB 0.057 28.812 28.738 0.028 0.000 0.898 165 Q HN 0.784 nan 8.270 nan 0.000 0.426 166 D N -0.524 119.891 120.400 0.025 0.000 2.117 166 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 166 D C 1.910 178.222 176.300 0.020 0.000 0.982 166 D CA 1.085 55.093 54.000 0.014 0.000 0.828 166 D CB -0.036 40.763 40.800 -0.002 0.000 0.967 166 D HN 0.144 nan 8.370 nan 0.000 0.464 167 V N 1.873 121.804 119.914 0.028 0.000 2.407 167 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 167 V C 2.634 178.771 176.094 0.071 0.000 1.055 167 V CA 1.808 64.134 62.300 0.043 0.000 1.049 167 V CB -0.649 31.203 31.823 0.048 0.000 0.662 167 V HN 0.187 nan 8.190 nan 0.000 0.455 168 A N 0.027 122.892 122.820 0.075 0.000 1.845 168 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 168 A C 2.429 180.063 177.584 0.083 0.000 1.195 168 A CA 2.058 54.147 52.037 0.086 0.000 0.616 168 A CB -0.968 18.085 19.000 0.089 0.000 0.832 168 A HN 0.578 nan 8.150 nan 0.000 0.443 169 A N -0.403 122.462 122.820 0.075 0.000 2.024 169 A HA 0.164 4.483 4.320 -0.001 0.000 0.220 169 A C 2.406 180.060 177.584 0.116 0.000 1.164 169 A CA 2.060 54.149 52.037 0.087 0.000 0.643 169 A CB -0.828 18.210 19.000 0.064 0.000 0.806 169 A HN 1.015 nan 8.150 nan 0.000 0.451 170 A N -0.316 122.554 122.820 0.083 0.000 1.872 170 A HA 0.048 4.368 4.320 -0.001 0.000 0.214 170 A C 2.143 179.830 177.584 0.172 0.000 1.187 170 A CA 1.281 53.370 52.037 0.087 0.000 0.614 170 A CB -0.532 18.474 19.000 0.009 0.000 0.826 170 A HN 0.443 nan 8.150 nan 0.000 0.442 171 L N -0.862 120.434 121.223 0.123 0.000 2.046 171 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 171 L C 2.947 179.863 176.870 0.077 0.000 1.077 171 L CA 1.653 56.549 54.840 0.094 0.000 0.747 171 L CB -0.543 41.558 42.059 0.070 0.000 0.896 171 L HN 0.524 nan 8.230 nan 0.000 0.432 172 Q N -1.113 118.743 119.800 0.094 0.000 2.020 172 Q HA -0.291 4.049 4.340 -0.001 0.000 0.202 172 Q C 1.998 178.060 176.000 0.104 0.000 0.982 172 Q CA 2.344 58.191 55.803 0.072 0.000 0.838 172 Q CB -0.346 28.442 28.738 0.083 0.000 0.899 172 Q HN 0.552 nan 8.270 nan 0.000 0.423 173 W N 0.736 122.035 121.300 -0.001 0.000 2.325 173 W HA -0.258 4.401 4.660 -0.000 0.000 0.299 173 W C 2.075 178.597 176.519 0.005 0.000 1.215 173 W CA 1.834 59.184 57.345 0.010 0.000 1.244 173 W CB -0.204 29.271 29.460 0.025 0.000 1.140 173 W HN 0.149 nan 8.180 nan 0.000 0.523 174 A N -0.042 122.945 122.820 0.278 0.000 1.933 174 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 174 A C 1.849 179.333 177.584 -0.167 0.000 1.175 174 A CA 1.952 54.042 52.037 0.088 0.000 0.628 174 A CB -0.717 18.399 19.000 0.193 0.000 0.814 174 A HN 0.402 nan 8.150 nan 0.000 0.444 175 I N -1.150 119.335 120.570 -0.141 0.000 2.429 175 I HA -0.071 4.098 4.170 -0.001 0.000 0.247 175 I C 2.273 178.274 176.117 -0.194 0.000 1.099 175 I CA 1.089 62.289 61.300 -0.168 0.000 1.422 175 I CB -0.151 37.765 38.000 -0.140 0.000 1.112 175 I HN 0.166 nan 8.210 nan 0.000 0.430 176 K N 0.767 121.054 120.400 -0.187 0.000 2.218 176 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 176 K C 0.640 177.074 176.600 -0.277 0.000 1.046 176 K CA 1.280 57.455 56.287 -0.187 0.000 0.933 176 K CB -0.002 32.414 32.500 -0.139 0.000 0.728 176 K HN 0.303 nan 8.250 nan 0.000 0.454 177 N N 1.120 119.547 118.700 -0.455 0.000 2.275 177 N HA -0.023 4.717 4.740 -0.001 0.000 0.236 177 N C -0.924 174.363 175.510 -0.372 0.000 1.154 177 N CA 0.127 52.887 53.050 -0.484 0.000 0.866 177 N CB 0.753 38.740 38.487 -0.833 0.000 1.093 177 N HN 0.097 nan 8.380 nan 0.000 0.515 178 D N 0.679 120.906 120.400 -0.288 0.000 2.708 178 D HA -0.183 4.457 4.640 -0.001 0.000 0.236 178 D C -0.055 176.084 176.300 -0.268 0.000 1.146 178 D CA 0.846 54.701 54.000 -0.242 0.000 0.662 178 D CB -0.328 40.359 40.800 -0.189 0.000 1.059 178 D HN 0.127 nan 8.370 nan 0.000 0.428 179 R N -0.734 119.610 120.500 -0.260 0.000 2.549 179 R HA 0.656 4.996 4.340 -0.001 0.000 0.259 179 R C 0.002 176.204 176.300 -0.164 0.000 1.095 179 R CA -0.465 55.549 56.100 -0.143 0.000 1.148 179 R CB 0.255 30.540 30.300 -0.024 0.000 1.181 179 R HN 0.036 nan 8.270 nan 0.000 0.571 180 F N -0.375 119.566 119.950 -0.014 0.000 2.375 180 F HA 0.352 4.879 4.527 -0.001 0.000 0.333 180 F C 0.071 175.880 175.800 0.015 0.000 1.104 180 F CA -0.184 57.807 58.000 -0.015 0.000 1.149 180 F CB 1.100 40.075 39.000 -0.041 0.000 1.190 180 F HN -0.084 nan 8.300 nan 0.000 0.533 181 V N 5.169 125.204 119.914 0.203 0.000 2.443 181 V HA 0.422 4.541 4.120 -0.001 0.000 0.293 181 V C -0.331 175.901 176.094 0.229 0.000 1.021 181 V CA -0.684 61.711 62.300 0.159 0.000 0.848 181 V CB 1.365 33.181 31.823 -0.013 0.000 0.998 181 V HN 0.481 nan 8.190 nan 0.000 0.424 182 I N 3.576 124.329 120.570 0.304 0.000 2.433 182 I HA 0.780 4.950 4.170 -0.001 0.000 0.292 182 I C 0.046 176.466 176.117 0.505 0.000 1.001 182 I CA -0.069 61.445 61.300 0.356 0.000 1.119 182 I CB 2.069 40.211 38.000 0.236 0.000 1.289 182 I HN 0.640 nan 8.210 nan 0.000 0.438 183 S N 6.103 122.059 115.700 0.426 0.000 2.615 183 S HA 0.892 5.361 4.470 -0.001 0.000 0.269 183 S C -1.601 173.148 174.600 0.248 0.000 1.161 183 S CA -0.635 57.751 58.200 0.310 0.000 0.817 183 S CB 1.558 64.893 63.200 0.225 0.000 1.131 183 S HN 0.646 nan 8.310 nan 0.000 0.467 184 L N -0.199 121.104 121.223 0.133 0.000 2.775 184 L HA 0.798 5.138 4.340 -0.001 0.000 0.263 184 L C 0.459 177.352 176.870 0.038 0.000 1.017 184 L CA -0.939 53.971 54.840 0.116 0.000 0.891 184 L CB 0.756 42.909 42.059 0.156 0.000 1.482 184 L HN 1.023 nan 8.230 nan 0.000 0.410 185 C N 0.253 119.592 119.300 0.065 0.000 0.296 185 C HA -0.297 4.163 4.460 -0.001 0.000 0.022 185 C C 1.845 176.768 174.990 -0.112 0.000 0.198 185 C CA 1.914 60.952 59.018 0.033 0.000 0.507 185 C CB -1.823 25.915 27.740 -0.005 0.000 3.212 185 C HN 1.189 nan 8.230 nan 0.000 1.117 186 H N 0.662 119.581 119.070 -0.250 0.000 2.551 186 H HA 0.273 4.828 4.556 -0.001 0.000 0.271 186 H C 1.674 176.731 175.328 -0.452 0.000 0.984 186 H CA 1.149 56.851 56.048 -0.575 0.000 1.164 186 H CB -0.330 28.946 29.762 -0.812 0.000 1.437 186 H HN 0.725 nan 8.280 nan 0.000 0.550 187 G N 1.963 110.639 108.800 -0.206 0.000 2.491 187 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 187 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 187 G C -0.593 174.048 174.900 -0.430 0.000 1.180 187 G CA 0.395 45.341 45.100 -0.256 0.000 0.774 187 G HN 0.325 nan 8.290 nan 0.000 0.562 188 P HA -0.043 nan 4.420 nan 0.000 0.224 188 P C 1.831 178.770 177.300 -0.601 0.000 1.142 188 P CA 1.360 63.880 63.100 -0.968 0.000 0.778 188 P CB -0.143 31.422 31.700 -0.226 0.000 0.764 189 A N 0.184 122.872 122.820 -0.220 0.000 2.070 189 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 189 A C 2.232 179.806 177.584 -0.018 0.000 1.159 189 A CA 1.660 53.713 52.037 0.027 0.000 0.656 189 A CB -1.345 17.631 19.000 -0.041 0.000 0.800 189 A HN 0.231 nan 8.150 nan 0.000 0.453 190 A N -0.933 121.767 122.820 -0.201 0.000 2.121 190 A HA 0.077 4.397 4.320 -0.001 0.000 0.218 190 A C 1.644 179.306 177.584 0.130 0.000 1.154 190 A CA 1.200 53.202 52.037 -0.058 0.000 0.679 190 A CB -0.670 18.280 19.000 -0.085 0.000 0.795 190 A HN 0.460 nan 8.150 nan 0.000 0.458 191 F N -0.736 119.264 119.950 0.083 0.000 2.325 191 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 191 F C 1.766 177.605 175.800 0.065 0.000 1.090 191 F CA -0.328 57.709 58.000 0.062 0.000 1.392 191 F CB -0.974 38.061 39.000 0.059 0.000 1.053 191 F HN 0.085 nan 8.300 nan 0.000 0.521 192 L N 0.530 121.898 121.223 0.242 0.000 2.270 192 L HA -0.181 4.159 4.340 -0.001 0.000 0.217 192 L C 2.415 179.337 176.870 0.086 0.000 1.107 192 L CA 1.451 56.391 54.840 0.166 0.000 0.772 192 L CB -1.822 40.359 42.059 0.204 0.000 0.902 192 L HN 0.169 nan 8.230 nan 0.000 0.439 193 A N -1.460 121.428 122.820 0.113 0.000 2.216 193 A HA -0.060 4.260 4.320 -0.001 0.000 0.214 193 A C 2.037 179.668 177.584 0.079 0.000 1.160 193 A CA 0.742 52.834 52.037 0.091 0.000 0.725 193 A CB -0.454 18.607 19.000 0.103 0.000 0.784 193 A HN 0.445 nan 8.150 nan 0.000 0.472 194 L N -1.720 119.542 121.223 0.065 0.000 2.628 194 L HA 0.186 4.526 4.340 -0.001 0.000 0.229 194 L C 2.098 178.948 176.870 -0.033 0.000 1.137 194 L CA -0.127 54.738 54.840 0.041 0.000 0.909 194 L CB -0.187 41.901 42.059 0.048 0.000 1.137 194 L HN 0.290 nan 8.230 nan 0.000 0.470 195 R N -0.233 120.175 120.500 -0.154 0.000 2.153 195 R HA -0.172 4.167 4.340 -0.001 0.000 0.252 195 R C 0.289 176.375 176.300 -0.357 0.000 1.158 195 R CA 1.489 57.392 56.100 -0.329 0.000 0.975 195 R CB -0.209 29.735 30.300 -0.594 0.000 0.871 195 R HN 0.473 nan 8.270 nan 0.000 0.450 199 N N 1.920 120.638 118.700 0.029 0.000 2.522 199 N HA -0.108 4.632 4.740 -0.001 0.000 0.281 199 N C -1.879 173.643 175.510 0.020 0.000 1.267 199 N CA 0.457 53.520 53.050 0.020 0.000 0.675 199 N CB 0.209 38.712 38.487 0.025 0.000 0.890 199 N HN 0.120 nan 8.380 nan 0.000 0.542 200 P HA -0.095 nan 4.420 nan 0.000 0.221 200 P C 1.183 178.494 177.300 0.019 0.000 1.150 200 P CA 0.463 63.568 63.100 0.009 0.000 0.800 200 P CB 0.183 31.866 31.700 -0.028 0.000 0.787 201 L N 0.419 121.572 121.223 -0.116 0.000 2.798 201 L HA 0.082 4.421 4.340 -0.001 0.000 0.254 201 L C 0.675 177.609 176.870 0.107 0.000 1.176 201 L CA -0.123 54.575 54.840 -0.237 0.000 0.991 201 L CB -2.640 39.166 42.059 -0.420 0.000 1.225 201 L HN -0.005 nan 8.230 nan 0.000 0.420 202 N N 0.423 119.221 118.700 0.163 0.000 2.497 202 N HA 0.323 5.063 4.740 -0.001 0.000 0.271 202 N C 1.024 176.642 175.510 0.181 0.000 1.142 202 N CA 0.788 53.926 53.050 0.147 0.000 0.965 202 N CB 0.610 39.147 38.487 0.084 0.000 1.077 202 N HN 0.252 nan 8.380 nan 0.000 0.462 203 G N 1.618 110.490 108.800 0.120 0.000 2.298 203 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.287 203 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.287 203 G C -0.915 173.978 174.900 -0.012 0.000 1.075 203 G CA 0.153 45.277 45.100 0.041 0.000 0.960 203 G HN 0.584 nan 8.290 nan 0.000 0.502 204 Y N -0.100 120.204 120.300 0.006 0.000 2.509 204 Y HA 0.648 5.197 4.550 -0.001 0.000 0.341 204 Y C 0.735 176.660 175.900 0.042 0.000 1.038 204 Y CA -0.504 57.605 58.100 0.015 0.000 1.089 204 Y CB 2.253 40.704 38.460 -0.015 0.000 1.241 204 Y HN 0.216 nan 8.280 nan 0.000 0.468 205 S N 3.885 119.714 115.700 0.215 0.000 2.475 205 S HA 0.778 5.248 4.470 -0.001 0.000 0.298 205 S C -0.831 173.892 174.600 0.205 0.000 1.119 205 S CA -0.691 57.596 58.200 0.145 0.000 1.085 205 S CB 0.704 63.949 63.200 0.075 0.000 1.028 205 S HN 0.527 nan 8.310 nan 0.000 0.489 206 I N -1.796 118.842 120.570 0.114 0.000 2.994 206 I HA 0.708 4.878 4.170 -0.001 0.000 0.306 206 I C -1.033 175.120 176.117 0.060 0.000 1.195 206 I CA -0.897 60.503 61.300 0.165 0.000 1.001 206 I CB 1.567 39.718 38.000 0.251 0.000 1.244 206 I HN 0.457 nan 8.210 nan 0.000 0.437 207 C N 3.471 122.840 119.300 0.115 0.000 2.365 207 C HA 0.974 5.434 4.460 -0.001 0.000 0.351 207 C C 0.332 175.385 174.990 0.106 0.000 1.240 207 C CA 0.320 59.384 59.018 0.077 0.000 2.062 207 C CB 0.501 28.306 27.740 0.109 0.000 2.387 207 C HN 0.993 nan 8.230 nan 0.000 0.537 208 A N 2.592 125.453 122.820 0.069 0.000 2.594 208 A HA 0.582 4.902 4.320 -0.001 0.000 0.296 208 A C -0.919 176.716 177.584 0.086 0.000 1.061 208 A CA -0.532 51.570 52.037 0.109 0.000 0.689 208 A CB 0.290 19.368 19.000 0.129 0.000 1.280 208 A HN 0.757 nan 8.150 nan 0.000 0.406 209 F N 3.656 123.600 119.950 -0.011 0.000 2.593 209 F HA 0.309 4.836 4.527 -0.000 0.000 0.393 209 F C -1.588 174.189 175.800 -0.039 0.000 1.037 209 F CA -0.756 57.209 58.000 -0.058 0.000 1.195 209 F CB 0.622 39.461 39.000 -0.268 0.000 1.034 209 F HN 0.327 nan 8.300 nan 0.000 0.552 210 P HA -0.006 nan 4.420 nan 0.000 0.267 210 P C -0.104 177.081 177.300 -0.193 0.000 1.205 210 P CA -0.000 62.895 63.100 -0.341 0.000 0.765 210 P CB 0.892 32.369 31.700 -0.373 0.000 0.828 211 D N 3.114 123.434 120.400 -0.133 0.000 2.123 211 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 211 D C 2.067 178.333 176.300 -0.056 0.000 0.992 211 D CA 1.953 55.940 54.000 -0.023 0.000 0.833 211 D CB -0.627 40.081 40.800 -0.153 0.000 0.954 211 D HN 0.437 nan 8.370 nan 0.000 0.455 212 A N 0.658 123.402 122.820 -0.127 0.000 1.978 212 A HA -0.082 4.238 4.320 -0.001 0.000 0.220 212 A C 2.235 179.791 177.584 -0.046 0.000 1.170 212 A CA 2.111 54.083 52.037 -0.109 0.000 0.636 212 A CB -0.542 18.389 19.000 -0.114 0.000 0.810 212 A HN 0.250 nan 8.150 nan 0.000 0.448 213 A N -1.052 121.732 122.820 -0.060 0.000 2.067 213 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 213 A C 1.709 179.450 177.584 0.262 0.000 1.156 213 A CA 1.447 53.490 52.037 0.010 0.000 0.683 213 A CB -0.249 18.594 19.000 -0.261 0.000 0.808 213 A HN 0.390 nan 8.150 nan 0.000 0.455 214 D N -0.227 120.398 120.400 0.374 0.000 2.289 214 D HA 0.003 4.643 4.640 -0.001 0.000 0.207 214 D C 1.653 178.163 176.300 0.349 0.000 0.966 214 D CA 0.797 55.103 54.000 0.510 0.000 0.868 214 D CB 0.022 41.247 40.800 0.708 0.000 0.943 214 D HN 0.457 nan 8.370 nan 0.000 0.514 215 K N -0.059 120.477 120.400 0.227 0.000 2.366 215 K HA 0.056 4.375 4.320 -0.001 0.000 0.198 215 K C 1.741 178.416 176.600 0.125 0.000 1.044 215 K CA 0.548 56.960 56.287 0.209 0.000 0.973 215 K CB 0.367 32.887 32.500 0.034 0.000 0.767 215 K HN 0.035 nan 8.250 nan 0.000 0.475 216 Q N -0.380 119.463 119.800 0.073 0.000 2.350 216 Q HA 0.015 4.355 4.340 -0.001 0.000 0.225 216 Q C 1.839 177.835 176.000 -0.007 0.000 0.878 216 Q CA 0.901 56.726 55.803 0.036 0.000 0.935 216 Q CB 0.785 29.544 28.738 0.034 0.000 1.099 216 Q HN 0.406 nan 8.270 nan 0.000 0.527 217 T N -0.114 114.440 114.554 0.000 0.000 2.684 217 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 217 T C -1.057 173.603 174.700 -0.067 0.000 1.036 217 T CA 0.928 63.024 62.100 -0.007 0.000 1.148 217 T CB -1.660 67.226 68.868 0.030 0.000 0.863 217 T HN 0.065 nan 8.240 nan 0.000 0.436 218 P HA -0.135 nan 4.420 nan 0.000 0.218 218 P C 1.586 178.802 177.300 -0.139 0.000 1.150 218 P CA 1.229 64.187 63.100 -0.236 0.000 0.841 218 P CB -0.169 31.264 31.700 -0.445 0.000 0.784 219 E N -0.571 119.570 120.200 -0.098 0.000 2.171 219 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 219 E C 1.713 178.253 176.600 -0.100 0.000 0.997 219 E CA 1.210 57.569 56.400 -0.068 0.000 0.810 219 E CB -0.324 29.354 29.700 -0.037 0.000 0.738 219 E HN 0.402 nan 8.360 nan 0.000 0.467 220 I N -4.149 116.368 120.570 -0.088 0.000 3.928 220 I HA 0.329 4.499 4.170 -0.001 0.000 0.335 220 I C 1.083 177.165 176.117 -0.060 0.000 1.325 220 I CA 0.648 61.869 61.300 -0.131 0.000 1.107 220 I CB 0.622 38.579 38.000 -0.071 0.000 1.014 220 I HN 0.070 nan 8.210 nan 0.000 0.400 221 G N 1.130 109.891 108.800 -0.064 0.000 2.157 221 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.239 221 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.239 221 G C 0.524 175.378 174.900 -0.075 0.000 0.982 221 G CA 0.441 45.493 45.100 -0.080 0.000 0.650 221 G HN 0.533 nan 8.290 nan 0.000 0.527 222 Y N 0.617 120.810 120.300 -0.178 0.000 2.165 222 Y HA 0.319 4.868 4.550 -0.000 0.000 0.286 222 Y C 1.700 177.329 175.900 -0.451 0.000 1.155 222 Y CA 2.170 60.125 58.100 -0.241 0.000 1.164 222 Y CB 0.066 38.414 38.460 -0.187 0.000 0.978 222 Y HN 0.360 nan 8.280 nan 0.000 0.513 223 M N -0.835 118.463 119.600 -0.504 0.000 2.662 223 M HA 0.264 4.744 4.480 -0.001 0.000 0.310 223 M C -1.817 174.228 176.300 -0.425 0.000 1.204 223 M CA -1.947 52.866 55.300 -0.811 0.000 0.891 223 M CB 2.019 34.042 32.600 -0.961 0.000 1.732 223 M HN -0.262 nan 8.290 nan 0.000 0.467 224 P HA 0.117 nan 4.420 nan 0.000 0.231 224 P C 0.135 177.315 177.300 -0.200 0.000 1.168 224 P CA 0.530 63.464 63.100 -0.277 0.000 0.779 224 P CB 0.376 31.997 31.700 -0.132 0.000 0.844 225 G N -2.371 106.327 108.800 -0.169 0.000 2.619 225 G HA2 0.260 4.220 3.960 -0.001 0.000 0.305 225 G HA3 0.260 4.220 3.960 -0.001 0.000 0.305 225 G C -1.618 173.229 174.900 -0.089 0.000 1.330 225 G CA -0.564 44.503 45.100 -0.055 0.000 0.789 225 G HN -0.083 nan 8.290 nan 0.000 0.487 226 H N -0.391 118.667 119.070 -0.020 0.000 2.505 226 H HA 0.368 4.924 4.556 -0.001 0.000 0.355 226 H C 0.128 175.443 175.328 -0.022 0.000 1.179 226 H CA -0.280 55.782 56.048 0.022 0.000 1.343 226 H CB 1.667 31.488 29.762 0.097 0.000 1.501 226 H HN 0.138 nan 8.280 nan 0.000 0.569 227 L N 1.545 122.772 121.223 0.008 0.000 2.410 227 L HA -0.036 4.303 4.340 -0.001 0.000 0.273 227 L C 1.865 178.602 176.870 -0.222 0.000 1.152 227 L CA -0.207 54.512 54.840 -0.201 0.000 0.855 227 L CB 0.781 42.555 42.059 -0.475 0.000 1.129 227 L HN 0.793 nan 8.230 nan 0.000 0.463 228 T N -1.058 113.484 114.554 -0.020 0.000 2.962 228 T HA -0.071 4.279 4.350 -0.001 0.000 0.270 228 T C 0.148 174.952 174.700 0.174 0.000 1.088 228 T CA 0.283 62.447 62.100 0.108 0.000 1.127 228 T CB -0.001 68.985 68.868 0.196 0.000 0.883 228 T HN 0.679 nan 8.240 nan 0.000 0.493 229 W N -0.619 120.557 121.300 -0.206 0.000 3.213 229 W HA 0.571 5.231 4.660 -0.001 0.000 0.318 229 W C -2.616 173.761 176.519 -0.238 0.000 1.248 229 W CA -2.305 54.963 57.345 -0.128 0.000 1.187 229 W CB 0.430 29.897 29.460 0.012 0.000 1.403 229 W HN -0.139 nan 8.180 nan 0.000 0.556 230 Y N 3.804 124.154 120.300 0.083 0.000 2.328 230 Y HA 0.199 4.749 4.550 -0.001 0.000 0.333 230 Y C 1.215 177.084 175.900 -0.052 0.000 0.958 230 Y CA -1.019 57.040 58.100 -0.069 0.000 1.167 230 Y CB 0.942 39.420 38.460 0.030 0.000 1.151 230 Y HN 0.337 nan 8.280 nan 0.000 0.470 231 F N 0.126 119.857 119.950 -0.365 0.000 2.234 231 F HA 0.130 4.657 4.527 -0.000 0.000 0.299 231 F C 1.633 177.469 175.800 0.060 0.000 1.087 231 F CA 1.001 58.901 58.000 -0.167 0.000 1.340 231 F CB -1.076 37.747 39.000 -0.295 0.000 1.031 231 F HN 0.508 nan 8.300 nan 0.000 0.500 232 G N 0.499 108.744 108.800 -0.925 0.000 2.480 232 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.216 232 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.216 232 G C 1.465 176.227 174.900 -0.231 0.000 1.200 232 G CA 1.213 45.891 45.100 -0.704 0.000 0.782 232 G HN 0.428 nan 8.290 nan 0.000 0.554 233 E N 0.846 120.984 120.200 -0.103 0.000 2.065 233 E HA -0.187 4.163 4.350 -0.001 0.000 0.201 233 E C 2.417 179.052 176.600 0.058 0.000 1.016 233 E CA 1.752 58.152 56.400 0.000 0.000 0.818 233 E CB -0.293 29.444 29.700 0.062 0.000 0.749 233 E HN 0.409 nan 8.360 nan 0.000 0.453 234 E N 0.276 120.560 120.200 0.140 0.000 2.085 234 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 234 E C 2.400 179.085 176.600 0.142 0.000 0.994 234 E CA 0.952 57.469 56.400 0.195 0.000 0.801 234 E CB -0.528 29.399 29.700 0.379 0.000 0.743 234 E HN 0.383 nan 8.360 nan 0.000 0.453 235 L N 0.629 121.925 121.223 0.122 0.000 2.191 235 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 235 L C 2.590 179.507 176.870 0.079 0.000 1.103 235 L CA 1.105 56.016 54.840 0.118 0.000 0.769 235 L CB -0.201 41.922 42.059 0.106 0.000 0.908 235 L HN 0.094 nan 8.230 nan 0.000 0.438 236 K N 0.122 120.546 120.400 0.040 0.000 2.167 236 K HA -0.127 4.193 4.320 -0.001 0.000 0.203 236 K C 2.022 178.645 176.600 0.039 0.000 1.052 236 K CA 0.824 57.128 56.287 0.029 0.000 0.956 236 K CB 0.206 32.707 32.500 0.001 0.000 0.735 236 K HN 0.193 nan 8.250 nan 0.000 0.451 237 K N 0.206 120.635 120.400 0.049 0.000 2.148 237 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 237 K C 1.792 178.419 176.600 0.045 0.000 1.050 237 K CA 0.978 57.293 56.287 0.047 0.000 0.942 237 K CB -0.043 32.490 32.500 0.056 0.000 0.724 237 K HN 0.255 nan 8.250 nan 0.000 0.446 238 M N 0.334 119.969 119.600 0.057 0.000 2.628 238 M HA 0.016 4.496 4.480 -0.001 0.000 0.232 238 M C -0.038 176.298 176.300 0.060 0.000 1.128 238 M CA 0.477 55.809 55.300 0.053 0.000 1.040 238 M CB 0.136 32.777 32.600 0.068 0.000 1.608 238 M HN 0.381 nan 8.290 nan 0.000 0.507 239 G N 1.974 110.807 108.800 0.055 0.000 2.212 239 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.255 239 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.255 239 G C -0.252 174.691 174.900 0.072 0.000 1.062 239 G CA 0.026 45.158 45.100 0.053 0.000 0.815 239 G HN 0.485 nan 8.290 nan 0.000 0.497 240 M N 0.050 119.698 119.600 0.081 0.000 2.436 240 M HA 0.285 4.764 4.480 -0.001 0.000 0.331 240 M C 0.216 176.557 176.300 0.069 0.000 1.135 240 M CA -0.594 54.769 55.300 0.105 0.000 0.987 240 M CB 1.841 34.530 32.600 0.149 0.000 1.687 240 M HN 0.234 nan 8.290 nan 0.000 0.445 241 N N 3.524 122.265 118.700 0.067 0.000 2.462 241 N HA 0.330 5.070 4.740 -0.001 0.000 0.242 241 N C -1.253 174.261 175.510 0.006 0.000 1.010 241 N CA -0.306 52.758 53.050 0.024 0.000 0.939 241 N CB 0.676 39.170 38.487 0.011 0.000 1.127 241 N HN 0.620 nan 8.380 nan 0.000 0.509 242 I N 6.527 127.086 120.570 -0.019 0.000 2.294 242 I HA 0.031 4.201 4.170 -0.001 0.000 0.295 242 I C 1.936 178.007 176.117 -0.076 0.000 1.098 242 I CA -0.278 60.995 61.300 -0.045 0.000 1.277 242 I CB 0.612 38.566 38.000 -0.076 0.000 1.434 242 I HN 0.635 nan 8.210 nan 0.000 0.498 243 I N 3.718 124.223 120.570 -0.108 0.000 2.493 243 I HA -0.094 4.075 4.170 -0.001 0.000 0.254 243 I C 0.899 176.952 176.117 -0.106 0.000 1.160 243 I CA 0.728 61.946 61.300 -0.137 0.000 1.445 243 I CB -0.316 37.527 38.000 -0.262 0.000 1.086 243 I HN 0.598 nan 8.210 nan 0.000 0.433 244 N N 2.340 120.982 118.700 -0.096 0.000 2.430 244 N HA 0.115 4.855 4.740 -0.001 0.000 0.298 244 N C -0.703 174.746 175.510 -0.102 0.000 1.130 244 N CA -0.192 52.806 53.050 -0.086 0.000 0.894 244 N CB 1.864 40.309 38.487 -0.069 0.000 1.209 244 N HN 0.298 nan 8.380 nan 0.000 0.503 245 D N -1.312 119.025 120.400 -0.104 0.000 2.582 245 D HA 0.119 4.759 4.640 -0.001 0.000 0.246 245 D C -1.150 175.068 176.300 -0.136 0.000 1.334 245 D CA -0.155 53.771 54.000 -0.124 0.000 0.805 245 D CB -0.215 40.523 40.800 -0.104 0.000 1.087 245 D HN 0.621 nan 8.370 nan 0.000 0.499 246 D N -0.415 119.907 120.400 -0.130 0.000 2.661 246 D HA 0.368 5.008 4.640 -0.001 0.000 0.228 246 D C -0.609 175.618 176.300 -0.122 0.000 1.210 246 D CA -0.663 53.259 54.000 -0.129 0.000 0.826 246 D CB 0.777 41.523 40.800 -0.090 0.000 1.542 246 D HN -0.039 nan 8.370 nan 0.000 0.447 247 I N 1.175 121.675 120.570 -0.116 0.000 2.308 247 I HA 0.254 4.424 4.170 -0.001 0.000 0.293 247 I C 0.858 176.965 176.117 -0.016 0.000 1.078 247 I CA -0.027 61.254 61.300 -0.032 0.000 1.292 247 I CB 0.893 38.917 38.000 0.040 0.000 1.423 247 I HN 0.638 nan 8.210 nan 0.000 0.493 248 T N 0.042 114.595 114.554 -0.001 0.000 2.986 248 T HA 0.302 4.652 4.350 -0.001 0.000 0.264 248 T C 1.263 175.953 174.700 -0.017 0.000 0.964 248 T CA 0.262 62.329 62.100 -0.056 0.000 0.895 248 T CB 0.862 69.704 68.868 -0.043 0.000 1.163 248 T HN 0.787 nan 8.240 nan 0.000 0.517 249 G N 2.313 111.179 108.800 0.111 0.000 2.141 249 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.231 249 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.231 249 G C 0.042 175.012 174.900 0.117 0.000 0.984 249 G CA -0.027 45.181 45.100 0.180 0.000 0.660 249 G HN 0.843 nan 8.290 nan 0.000 0.525 250 R N 0.399 120.950 120.500 0.085 0.000 2.442 250 R HA 0.516 4.855 4.340 -0.001 0.000 0.291 250 R C 0.927 177.289 176.300 0.104 0.000 1.069 250 R CA 0.314 56.460 56.100 0.077 0.000 1.022 250 R CB 0.685 31.016 30.300 0.051 0.000 0.976 250 R HN 0.686 nan 8.270 nan 0.000 0.443 251 V N 1.188 121.170 119.914 0.112 0.000 3.267 251 V HA 0.660 4.780 4.120 -0.001 0.000 0.317 251 V C -0.815 175.401 176.094 0.204 0.000 1.131 251 V CA -0.663 61.720 62.300 0.138 0.000 1.031 251 V CB 1.514 33.397 31.823 0.101 0.000 1.159 251 V HN 1.007 nan 8.190 nan 0.000 0.454 252 H N -0.367 118.747 119.070 0.074 0.000 3.037 252 H HA 0.625 5.181 4.556 -0.001 0.000 0.336 252 H C -1.240 174.142 175.328 0.089 0.000 1.323 252 H CA -0.325 55.767 56.048 0.073 0.000 1.159 252 H CB 1.853 31.660 29.762 0.076 0.000 1.882 252 H HN 1.049 nan 8.280 nan 0.000 0.535 253 K N 2.416 122.491 120.400 -0.542 0.000 2.427 253 K HA 0.431 4.751 4.320 -0.001 0.000 0.252 253 K C -1.803 174.630 176.600 -0.279 0.000 0.931 253 K CA -0.726 55.416 56.287 -0.242 0.000 0.793 253 K CB 1.618 34.041 32.500 -0.128 0.000 1.211 253 K HN 0.518 nan 8.250 nan 0.000 0.426 254 D N 3.879 124.295 120.400 0.026 0.000 2.336 254 D HA 0.342 4.982 4.640 -0.001 0.000 0.248 254 D C -0.208 176.175 176.300 0.138 0.000 1.326 254 D CA -0.074 53.982 54.000 0.093 0.000 0.973 254 D CB 0.617 41.562 40.800 0.242 0.000 1.255 254 D HN 0.838 nan 8.370 nan 0.000 0.558 255 R N 1.839 122.365 120.500 0.042 0.000 3.943 255 R HA -0.294 4.045 4.340 -0.001 0.000 0.368 255 R C 0.455 176.778 176.300 0.039 0.000 0.242 255 R CA 2.081 58.202 56.100 0.035 0.000 1.197 255 R CB -0.741 29.599 30.300 0.066 0.000 0.990 255 R HN 0.304 nan 8.270 nan 0.000 0.565 256 K N 0.387 120.787 120.400 0.000 0.000 2.410 256 K HA 0.258 4.577 4.320 -0.001 0.000 0.200 256 K C -0.570 176.074 176.600 0.073 0.000 1.023 256 K CA -0.072 56.131 56.287 -0.140 0.000 1.149 256 K CB 0.364 32.560 32.500 -0.507 0.000 0.859 256 K HN 0.127 nan 8.250 nan 0.000 0.514 257 L N 1.896 123.193 121.223 0.124 0.000 2.272 257 L HA 0.372 4.712 4.340 -0.001 0.000 0.284 257 L C -1.447 175.532 176.870 0.181 0.000 1.045 257 L CA -0.590 54.319 54.840 0.115 0.000 0.842 257 L CB 0.442 42.519 42.059 0.031 0.000 1.224 257 L HN -0.057 nan 8.230 nan 0.000 0.430 258 L N 4.604 125.946 121.223 0.199 0.000 2.307 258 L HA 0.789 5.129 4.340 -0.001 0.000 0.284 258 L C 0.265 177.261 176.870 0.211 0.000 1.023 258 L CA -0.181 54.765 54.840 0.177 0.000 0.810 258 L CB 1.843 43.981 42.059 0.131 0.000 1.231 258 L HN 0.674 nan 8.230 nan 0.000 0.423 259 T N -0.726 113.957 114.554 0.215 0.000 2.916 259 T HA 0.855 5.205 4.350 -0.001 0.000 0.305 259 T C -0.266 174.552 174.700 0.197 0.000 1.119 259 T CA -0.675 61.565 62.100 0.234 0.000 1.008 259 T CB 1.836 70.865 68.868 0.268 0.000 1.129 259 T HN 0.722 nan 8.240 nan 0.000 0.480 260 G N 0.372 109.280 108.800 0.181 0.000 2.537 260 G HA2 0.572 4.531 3.960 -0.001 0.000 0.308 260 G HA3 0.572 4.531 3.960 -0.001 0.000 0.308 260 G C 0.035 175.021 174.900 0.143 0.000 1.237 260 G CA -0.665 44.528 45.100 0.154 0.000 0.968 260 G HN 0.785 nan 8.290 nan 0.000 0.481 261 D N -2.168 118.315 120.400 0.139 0.000 2.389 261 D HA 0.138 4.778 4.640 -0.001 0.000 0.206 261 D C 0.944 177.371 176.300 0.212 0.000 1.055 261 D CA 0.769 54.852 54.000 0.138 0.000 0.856 261 D CB 0.408 41.262 40.800 0.090 0.000 0.957 261 D HN 0.635 nan 8.370 nan 0.000 0.509 262 S N -1.904 113.912 115.700 0.194 0.000 2.660 262 S HA 0.332 4.801 4.470 -0.001 0.000 0.264 262 S C -2.654 171.944 174.600 -0.003 0.000 1.131 262 S CA -0.839 57.478 58.200 0.195 0.000 0.846 262 S CB 1.156 64.563 63.200 0.345 0.000 1.151 262 S HN -0.241 nan 8.310 nan 0.000 0.486 263 P HA 0.090 nan 4.420 nan 0.000 0.221 263 P C 0.880 178.026 177.300 -0.257 0.000 1.145 263 P CA 1.053 63.901 63.100 -0.420 0.000 0.795 263 P CB -0.234 31.072 31.700 -0.655 0.000 0.775 264 F N -0.016 119.951 119.950 0.029 0.000 2.259 264 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 264 F C 2.383 178.213 175.800 0.050 0.000 1.088 264 F CA 0.965 58.991 58.000 0.045 0.000 1.358 264 F CB -1.492 37.537 39.000 0.048 0.000 1.040 264 F HN -0.109 nan 8.300 nan 0.000 0.505 265 A N -0.054 122.897 122.820 0.217 0.000 2.206 265 A HA 0.223 4.542 4.320 -0.001 0.000 0.211 265 A C 2.346 180.006 177.584 0.126 0.000 1.158 265 A CA 0.923 53.055 52.037 0.158 0.000 0.761 265 A CB -1.017 18.071 19.000 0.146 0.000 0.801 265 A HN 0.255 nan 8.150 nan 0.000 0.473 266 A N 1.026 123.909 122.820 0.106 0.000 1.884 266 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 266 A C 2.082 179.751 177.584 0.141 0.000 1.197 266 A CA 1.974 54.078 52.037 0.112 0.000 0.637 266 A CB -0.857 18.188 19.000 0.075 0.000 0.827 266 A HN 0.713 nan 8.150 nan 0.000 0.450 267 N N -0.254 118.536 118.700 0.150 0.000 2.039 267 N HA -0.128 4.611 4.740 -0.001 0.000 0.193 267 N C 2.011 177.596 175.510 0.125 0.000 1.044 267 N CA 1.405 54.573 53.050 0.196 0.000 0.847 267 N CB -0.240 38.359 38.487 0.188 0.000 1.030 267 N HN 0.392 nan 8.380 nan 0.000 0.422 268 A N 1.322 124.192 122.820 0.084 0.000 1.940 268 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 268 A C 2.153 179.725 177.584 -0.019 0.000 1.176 268 A CA 0.987 53.038 52.037 0.024 0.000 0.631 268 A CB -0.707 18.323 19.000 0.050 0.000 0.814 268 A HN 0.436 nan 8.150 nan 0.000 0.446 269 L N -0.144 121.093 121.223 0.023 0.000 2.093 269 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 269 L C 2.379 179.211 176.870 -0.063 0.000 1.085 269 L CA 2.063 56.909 54.840 0.011 0.000 0.755 269 L CB -0.814 41.289 42.059 0.073 0.000 0.904 269 L HN 0.293 nan 8.230 nan 0.000 0.435 270 G N -0.582 108.181 108.800 -0.062 0.000 2.440 270 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 270 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 270 G C 1.620 176.274 174.900 -0.409 0.000 1.154 270 G CA 0.980 46.011 45.100 -0.116 0.000 0.767 270 G HN 0.402 nan 8.290 nan 0.000 0.552 271 K N -0.430 119.591 120.400 -0.633 0.000 1.977 271 K HA -0.088 4.232 4.320 -0.001 0.000 0.218 271 K C 2.360 178.817 176.600 -0.237 0.000 1.051 271 K CA 1.295 57.281 56.287 -0.501 0.000 0.953 271 K CB -0.597 31.712 32.500 -0.318 0.000 0.727 271 K HN 0.196 nan 8.250 nan 0.000 0.445 272 L N 1.141 122.272 121.223 -0.154 0.000 2.034 272 L HA -0.293 4.046 4.340 -0.001 0.000 0.217 272 L C 2.271 179.072 176.870 -0.116 0.000 1.077 272 L CA 2.187 56.971 54.840 -0.094 0.000 0.769 272 L CB -0.777 41.254 42.059 -0.047 0.000 0.890 272 L HN 0.288 nan 8.230 nan 0.000 0.435 273 A N -1.066 121.666 122.820 -0.146 0.000 1.858 273 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 273 A C 2.442 179.884 177.584 -0.237 0.000 1.190 273 A CA 2.052 53.961 52.037 -0.214 0.000 0.617 273 A CB -1.258 17.610 19.000 -0.220 0.000 0.827 273 A HN 0.559 nan 8.150 nan 0.000 0.443 274 A N -0.811 121.921 122.820 -0.148 0.000 1.908 274 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 274 A C 2.136 179.692 177.584 -0.047 0.000 1.181 274 A CA 1.900 53.907 52.037 -0.050 0.000 0.627 274 A CB -0.663 18.332 19.000 -0.009 0.000 0.818 274 A HN 0.660 nan 8.150 nan 0.000 0.445 275 Q N -0.571 119.183 119.800 -0.077 0.000 1.975 275 Q HA -0.197 4.142 4.340 -0.001 0.000 0.205 275 Q C 2.140 178.115 176.000 -0.041 0.000 0.990 275 Q CA 1.735 57.510 55.803 -0.047 0.000 0.845 275 Q CB -0.228 28.481 28.738 -0.049 0.000 0.913 275 Q HN 0.646 nan 8.270 nan 0.000 0.420 276 E N 0.241 120.394 120.200 -0.079 0.000 2.110 276 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 276 E C 1.945 178.474 176.600 -0.119 0.000 0.988 276 E CA 1.124 57.499 56.400 -0.042 0.000 0.804 276 E CB -0.199 29.504 29.700 0.005 0.000 0.745 276 E HN 0.483 nan 8.360 nan 0.000 0.458 277 M N 0.170 119.536 119.600 -0.389 0.000 2.319 277 M HA -0.059 4.421 4.480 -0.001 0.000 0.265 277 M C 2.312 178.668 176.300 0.092 0.000 1.068 277 M CA 0.772 55.818 55.300 -0.423 0.000 1.118 277 M CB -0.074 32.110 32.600 -0.693 0.000 1.395 277 M HN 0.068 nan 8.290 nan 0.000 0.435 278 L N -0.187 121.109 121.223 0.122 0.000 2.007 278 L HA -0.013 4.327 4.340 -0.001 0.000 0.205 278 L C 1.778 178.707 176.870 0.099 0.000 1.073 278 L CA 0.450 55.373 54.840 0.138 0.000 0.744 278 L CB -0.459 41.638 42.059 0.063 0.000 0.898 278 L HN 0.167 nan 8.230 nan 0.000 0.435 279 A N 0.200 123.063 122.820 0.072 0.000 2.863 279 A HA 0.468 4.788 4.320 -0.001 0.000 0.246 279 A C 0.342 177.991 177.584 0.109 0.000 1.772 279 A CA 0.889 52.969 52.037 0.072 0.000 1.456 279 A CB -1.189 17.844 19.000 0.054 0.000 0.930 279 A HN 0.405 nan 8.150 nan 0.000 0.630 280 A N 0.000 122.899 122.820 0.132 0.000 2.254 280 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 280 A CA 0.000 52.135 52.037 0.163 0.000 0.836 280 A CB 0.000 19.157 19.000 0.262 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486