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 1foe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 Q N 2.202 121.999 119.800 -0.004 0.000 2.337 2 Q HA 0.604 4.943 4.340 -0.000 0.000 0.270 2 Q C -1.104 174.891 176.000 -0.010 0.000 1.002 2 Q CA 0.228 56.027 55.803 -0.007 0.000 0.888 2 Q CB 1.128 29.863 28.738 -0.005 0.000 1.222 2 Q HN 0.631 nan 8.270 nan 0.000 0.400 3 A N 4.999 127.809 122.820 -0.017 0.000 2.325 3 A HA 0.674 4.994 4.320 -0.000 0.000 0.333 3 A C -1.016 176.546 177.584 -0.038 0.000 1.155 3 A CA -0.696 51.327 52.037 -0.024 0.000 0.814 3 A CB 0.991 19.974 19.000 -0.027 0.000 1.206 3 A HN 0.706 nan 8.150 nan 0.000 0.482 4 I N 1.544 122.089 120.570 -0.041 0.000 2.498 4 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 4 I C -0.355 175.703 176.117 -0.098 0.000 1.032 4 I CA -0.655 60.609 61.300 -0.060 0.000 1.073 4 I CB 1.909 39.893 38.000 -0.026 0.000 1.251 4 I HN 0.777 nan 8.210 nan 0.000 0.426 5 K N 5.546 125.836 120.400 -0.184 0.000 2.274 5 K HA 0.460 4.780 4.320 -0.000 0.000 0.262 5 K C -1.353 175.057 176.600 -0.316 0.000 0.961 5 K CA -0.247 55.854 56.287 -0.310 0.000 0.833 5 K CB 1.373 33.645 32.500 -0.381 0.000 1.102 5 K HN 0.628 nan 8.250 nan 0.000 0.436 6 C N 5.155 124.320 119.300 -0.225 0.000 2.322 6 C HA 0.739 5.199 4.460 -0.000 0.000 0.324 6 C C -0.953 173.966 174.990 -0.118 0.000 1.284 6 C CA -0.502 58.420 59.018 -0.160 0.000 1.606 6 C CB 0.219 27.977 27.740 0.030 0.000 2.251 6 C HN 0.633 nan 8.230 nan 0.000 0.502 7 V N 7.387 127.190 119.914 -0.185 0.000 2.357 7 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 7 V C -0.064 176.124 176.094 0.156 0.000 1.018 7 V CA -0.416 61.914 62.300 0.050 0.000 0.841 7 V CB 1.509 33.381 31.823 0.082 0.000 0.991 7 V HN 0.734 nan 8.190 nan 0.000 0.437 8 V N 6.587 126.609 119.914 0.180 0.000 2.432 8 V HA 0.508 4.628 4.120 -0.000 0.000 0.271 8 V C 0.248 176.380 176.094 0.063 0.000 1.046 8 V CA -0.191 62.168 62.300 0.098 0.000 0.945 8 V CB 1.230 33.090 31.823 0.063 0.000 0.992 8 V HN 0.751 nan 8.190 nan 0.000 0.471 9 V N 2.156 122.041 119.914 -0.048 0.000 3.155 9 V HA 1.162 5.282 4.120 -0.000 0.000 0.313 9 V C 0.060 175.747 176.094 -0.678 0.000 1.162 9 V CA -0.109 62.010 62.300 -0.301 0.000 1.048 9 V CB 1.637 33.304 31.823 -0.260 0.000 1.092 9 V HN 1.678 nan 8.190 nan 0.000 0.447 10 G N 0.435 108.339 108.800 -1.494 0.000 2.375 10 G HA2 0.188 4.148 3.960 -0.000 0.000 0.663 10 G HA3 0.188 4.148 3.960 -0.000 0.000 0.663 10 G C -1.185 173.398 174.900 -0.528 0.000 1.391 10 G CA -0.405 43.760 45.100 -1.559 0.000 0.949 10 G HN 1.170 nan 8.290 nan 0.000 0.646 11 D N -0.219 120.305 120.400 0.206 0.000 2.694 11 D HA 0.364 5.004 4.640 -0.000 0.000 0.223 11 D C 1.360 177.759 176.300 0.165 0.000 1.158 11 D CA 1.766 55.993 54.000 0.378 0.000 0.859 11 D CB 0.407 41.413 40.800 0.343 0.000 1.210 11 D HN 0.911 nan 8.370 nan 0.000 0.506 12 G N -0.182 108.718 108.800 0.166 0.000 2.539 12 G HA2 0.446 4.406 3.960 -0.000 0.000 0.258 12 G HA3 0.446 4.406 3.960 -0.000 0.000 0.258 12 G C 0.324 175.276 174.900 0.086 0.000 1.202 12 G CA 0.025 45.186 45.100 0.102 0.000 0.851 12 G HN 1.065 nan 8.290 nan 0.000 0.556 13 A N 0.117 122.973 122.820 0.060 0.000 2.930 13 A HA -0.132 4.188 4.320 -0.000 0.000 0.273 13 A C 1.179 178.798 177.584 0.057 0.000 1.435 13 A CA 0.893 52.963 52.037 0.054 0.000 0.780 13 A CB -1.718 17.318 19.000 0.060 0.000 1.034 13 A HN 1.323 nan 8.150 nan 0.000 0.562 14 V N -1.864 118.077 119.914 0.046 0.000 3.635 14 V HA 0.502 4.622 4.120 -0.000 0.000 0.266 14 V C 2.044 178.141 176.094 0.005 0.000 1.316 14 V CA 1.495 63.819 62.300 0.040 0.000 1.060 14 V CB 0.602 32.453 31.823 0.046 0.000 0.820 14 V HN 2.276 nan 8.190 nan 0.000 0.447 15 G N 0.248 109.047 108.800 -0.001 0.000 2.192 15 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.193 15 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.193 15 G C 0.873 175.751 174.900 -0.036 0.000 0.999 15 G CA 0.390 45.484 45.100 -0.010 0.000 0.659 15 G HN 0.360 nan 8.290 nan 0.000 0.503 16 K N 0.112 120.485 120.400 -0.046 0.000 2.015 16 K HA -0.187 4.133 4.320 -0.000 0.000 0.220 16 K C 2.510 179.048 176.600 -0.103 0.000 1.055 16 K CA 2.322 58.570 56.287 -0.066 0.000 0.951 16 K CB -0.648 31.819 32.500 -0.054 0.000 0.725 16 K HN 0.356 nan 8.250 nan 0.000 0.449 17 T N 1.000 115.502 114.554 -0.087 0.000 2.720 17 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 17 T C 2.129 176.728 174.700 -0.169 0.000 1.037 17 T CA 1.440 63.463 62.100 -0.128 0.000 1.144 17 T CB -0.624 68.221 68.868 -0.039 0.000 0.864 17 T HN 0.411 nan 8.240 nan 0.000 0.444 18 C N 1.167 120.402 119.300 -0.109 0.000 2.436 18 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 18 C C 2.612 177.555 174.990 -0.078 0.000 1.241 18 C CA 0.719 59.677 59.018 -0.101 0.000 1.721 18 C CB -1.521 26.200 27.740 -0.032 0.000 2.043 18 C HN 0.645 nan 8.230 nan 0.000 0.472 19 L N 0.467 121.663 121.223 -0.045 0.000 1.978 19 L HA -0.218 4.122 4.340 -0.000 0.000 0.218 19 L C 2.485 179.332 176.870 -0.038 0.000 1.075 19 L CA 2.278 57.114 54.840 -0.007 0.000 0.767 19 L CB -0.572 41.477 42.059 -0.018 0.000 0.890 19 L HN 0.444 nan 8.230 nan 0.000 0.434 20 L N -0.400 120.699 121.223 -0.206 0.000 2.131 20 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 20 L C 2.464 179.042 176.870 -0.486 0.000 1.092 20 L CA 1.336 55.897 54.840 -0.465 0.000 0.759 20 L CB -0.357 41.046 42.059 -1.093 0.000 0.903 20 L HN 0.367 nan 8.230 nan 0.000 0.435 21 I N -1.516 118.848 120.570 -0.343 0.000 2.193 21 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 21 I C 2.798 178.856 176.117 -0.099 0.000 1.084 21 I CA 1.121 62.338 61.300 -0.138 0.000 1.365 21 I CB -0.347 37.605 38.000 -0.080 0.000 1.064 21 I HN 0.176 nan 8.210 nan 0.000 0.410 22 S N 0.324 115.990 115.700 -0.057 0.000 2.368 22 S HA -0.299 4.171 4.470 -0.000 0.000 0.226 22 S C 2.113 176.725 174.600 0.020 0.000 1.044 22 S CA 1.930 60.143 58.200 0.022 0.000 1.062 22 S CB -0.491 62.783 63.200 0.123 0.000 0.931 22 S HN 0.453 nan 8.310 nan 0.000 0.440 23 Y N 2.476 122.710 120.300 -0.110 0.000 2.034 23 Y HA -0.168 4.382 4.550 -0.000 0.000 0.269 23 Y C 2.896 178.653 175.900 -0.238 0.000 1.125 23 Y CA 2.767 60.770 58.100 -0.161 0.000 1.097 23 Y CB -1.483 36.814 38.460 -0.271 0.000 0.978 23 Y HN 0.444 nan 8.280 nan 0.000 0.480 24 T N -3.562 110.605 114.554 -0.645 0.000 2.918 24 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 24 T C 1.722 176.193 174.700 -0.382 0.000 1.104 24 T CA 1.840 63.464 62.100 -0.794 0.000 1.114 24 T CB -0.920 67.343 68.868 -1.009 0.000 0.855 24 T HN 0.455 nan 8.240 nan 0.000 0.518 25 T N 0.733 115.148 114.554 -0.231 0.000 3.023 25 T HA 0.168 4.518 4.350 -0.000 0.000 0.253 25 T C 0.454 175.099 174.700 -0.091 0.000 1.038 25 T CA -0.066 61.966 62.100 -0.114 0.000 0.962 25 T CB -0.540 68.292 68.868 -0.059 0.000 1.018 25 T HN 0.470 nan 8.240 nan 0.000 0.521 26 N N 1.334 119.963 118.700 -0.119 0.000 2.708 26 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 26 N C -0.411 175.096 175.510 -0.004 0.000 1.097 26 N CA 0.945 53.959 53.050 -0.060 0.000 0.710 26 N CB -1.476 36.972 38.487 -0.065 0.000 1.032 26 N HN 0.647 nan 8.380 nan 0.000 0.551 27 A N -0.095 122.734 122.820 0.015 0.000 2.530 27 A HA 0.463 4.783 4.320 -0.000 0.000 0.297 27 A C -0.473 177.164 177.584 0.088 0.000 1.059 27 A CA -0.768 51.303 52.037 0.056 0.000 0.782 27 A CB 0.570 19.588 19.000 0.030 0.000 1.301 27 A HN 0.142 nan 8.150 nan 0.000 0.394 28 F N 5.709 125.654 119.950 -0.008 0.000 2.607 28 F HA 0.320 4.847 4.527 -0.000 0.000 0.374 28 F C -0.536 175.260 175.800 -0.007 0.000 1.104 28 F CA -0.681 57.312 58.000 -0.010 0.000 1.296 28 F CB 0.710 39.706 39.000 -0.007 0.000 1.085 28 F HN 0.534 nan 8.300 nan 0.000 0.584 29 P HA 0.019 nan 4.420 nan 0.000 0.216 29 P C 0.718 177.748 177.300 -0.450 0.000 1.153 29 P CA 1.923 64.694 63.100 -0.549 0.000 0.858 29 P CB -0.122 31.220 31.700 -0.597 0.000 0.789 30 G N -0.045 108.301 108.800 -0.756 0.000 2.460 30 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.207 30 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.207 30 G C 0.663 175.577 174.900 0.022 0.000 1.170 30 G CA 0.189 45.251 45.100 -0.062 0.000 1.151 30 G HN 0.208 nan 8.290 nan 0.000 0.575 31 E N -0.751 119.501 120.200 0.087 0.000 2.107 31 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 31 E C 0.517 177.176 176.600 0.099 0.000 0.982 31 E CA 0.988 57.452 56.400 0.107 0.000 0.809 31 E CB 0.188 29.953 29.700 0.109 0.000 0.756 31 E HN 0.343 nan 8.360 nan 0.000 0.459 32 Y N 1.287 121.561 120.300 -0.044 0.000 2.434 32 Y HA 0.292 4.842 4.550 -0.000 0.000 0.341 32 Y C -0.655 175.183 175.900 -0.103 0.000 0.965 32 Y CA -0.810 57.258 58.100 -0.052 0.000 1.205 32 Y CB 0.245 38.684 38.460 -0.035 0.000 1.121 32 Y HN -0.168 nan 8.280 nan 0.000 0.507 33 I N 9.672 129.853 120.570 -0.648 0.000 2.297 33 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 33 I C -2.001 173.670 176.117 -0.744 0.000 1.033 33 I CA -1.976 58.979 61.300 -0.575 0.000 1.253 33 I CB 0.772 38.563 38.000 -0.347 0.000 1.396 33 I HN 0.522 nan 8.210 nan 0.000 0.476 34 P HA 0.000 nan 4.420 nan 0.000 0.267 34 P C 0.541 177.720 177.300 -0.201 0.000 1.195 34 P CA 0.251 63.131 63.100 -0.366 0.000 0.773 34 P CB 0.648 32.282 31.700 -0.109 0.000 0.837 35 T N -0.219 114.285 114.554 -0.083 0.000 3.040 35 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 35 T C 0.622 175.344 174.700 0.037 0.000 1.064 35 T CA 0.419 62.509 62.100 -0.017 0.000 1.110 35 T CB 0.234 69.115 68.868 0.022 0.000 0.921 35 T HN 0.096 nan 8.240 nan 0.000 0.480 36 V N 2.203 122.150 119.914 0.055 0.000 2.472 36 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 36 V C -1.098 175.080 176.094 0.141 0.000 1.037 36 V CA -0.986 61.362 62.300 0.081 0.000 0.908 36 V CB 1.492 33.343 31.823 0.046 0.000 0.985 36 V HN 0.341 nan 8.190 nan 0.000 0.454 37 F N 4.103 124.051 119.950 -0.003 0.000 2.610 37 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 37 F C 0.155 175.966 175.800 0.018 0.000 1.140 37 F CA -0.925 57.078 58.000 0.006 0.000 1.037 37 F CB 0.707 39.715 39.000 0.013 0.000 1.287 37 F HN 0.540 nan 8.300 nan 0.000 0.457 38 D N 3.569 123.695 120.400 -0.456 0.000 2.378 38 D HA -0.021 4.619 4.640 -0.000 0.000 0.238 38 D C -0.089 175.872 176.300 -0.565 0.000 1.180 38 D CA 0.236 54.003 54.000 -0.389 0.000 0.895 38 D CB 0.663 41.307 40.800 -0.260 0.000 1.192 38 D HN 0.427 nan 8.370 nan 0.000 0.438 39 N N 0.939 119.461 118.700 -0.298 0.000 2.411 39 N HA -0.081 4.658 4.740 -0.000 0.000 0.265 39 N C -0.456 175.028 175.510 -0.043 0.000 1.266 39 N CA 0.417 53.393 53.050 -0.123 0.000 0.889 39 N CB 0.007 38.408 38.487 -0.144 0.000 1.069 39 N HN 0.379 nan 8.380 nan 0.000 0.476 40 Y N 1.200 121.467 120.300 -0.055 0.000 2.352 40 Y HA 0.402 4.952 4.550 -0.000 0.000 0.326 40 Y C -0.037 175.924 175.900 0.102 0.000 1.166 40 Y CA -0.476 57.620 58.100 -0.006 0.000 1.182 40 Y CB 1.261 39.807 38.460 0.143 0.000 1.216 40 Y HN 0.390 nan 8.280 nan 0.000 0.474 41 S N 3.719 119.021 115.700 -0.664 0.000 2.603 41 S HA 0.863 5.333 4.470 -0.000 0.000 0.274 41 S C -1.772 172.429 174.600 -0.666 0.000 1.168 41 S CA -0.035 57.894 58.200 -0.451 0.000 0.963 41 S CB 0.375 63.469 63.200 -0.178 0.000 1.078 41 S HN 1.169 nan 8.310 nan 0.000 0.477 42 A N 3.992 126.562 122.820 -0.416 0.000 2.574 42 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 42 A C -1.242 176.297 177.584 -0.075 0.000 1.062 42 A CA -0.917 50.965 52.037 -0.259 0.000 0.686 42 A CB 1.101 19.962 19.000 -0.232 0.000 1.285 42 A HN 0.694 nan 8.150 nan 0.000 0.403 43 N N 0.254 118.925 118.700 -0.048 0.000 2.497 43 N HA 0.462 5.202 4.740 -0.000 0.000 0.268 43 N C -0.822 174.701 175.510 0.023 0.000 1.171 43 N CA 0.222 53.266 53.050 -0.010 0.000 0.948 43 N CB 1.478 39.957 38.487 -0.013 0.000 1.069 43 N HN 0.406 nan 8.380 nan 0.000 0.460 44 V N 2.592 122.530 119.914 0.040 0.000 2.888 44 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 44 V C -0.369 175.756 176.094 0.052 0.000 1.114 44 V CA -0.781 61.558 62.300 0.064 0.000 0.940 44 V CB 2.521 34.412 31.823 0.112 0.000 1.021 44 V HN 0.596 nan 8.190 nan 0.000 0.426 45 M N 4.877 124.507 119.600 0.050 0.000 2.294 45 M HA 0.792 5.272 4.480 -0.000 0.000 0.335 45 M C -1.973 174.355 176.300 0.046 0.000 1.079 45 M CA -0.407 54.916 55.300 0.040 0.000 0.982 45 M CB 1.561 34.179 32.600 0.030 0.000 1.651 45 M HN 0.468 nan 8.290 nan 0.000 0.437 46 V N 4.772 124.710 119.914 0.040 0.000 2.612 46 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 46 V C -0.787 175.323 176.094 0.028 0.000 1.059 46 V CA -0.554 61.769 62.300 0.039 0.000 0.886 46 V CB 1.841 33.691 31.823 0.045 0.000 1.007 46 V HN 1.010 nan 8.190 nan 0.000 0.426 47 D N 4.039 124.453 120.400 0.024 0.000 2.723 47 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 47 D C 1.370 177.680 176.300 0.016 0.000 1.138 47 D CA 1.825 55.836 54.000 0.018 0.000 0.676 47 D CB -1.093 39.717 40.800 0.016 0.000 1.069 47 D HN 1.506 nan 8.370 nan 0.000 0.430 48 G N -0.658 108.152 108.800 0.017 0.000 2.220 48 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.269 48 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.269 48 G C 0.290 175.199 174.900 0.014 0.000 0.977 48 G CA 0.939 46.047 45.100 0.015 0.000 0.634 48 G HN 0.507 nan 8.290 nan 0.000 0.539 49 K N 2.036 122.446 120.400 0.016 0.000 2.211 49 K HA 0.462 4.782 4.320 -0.000 0.000 0.275 49 K C -2.479 174.131 176.600 0.018 0.000 1.024 49 K CA -1.689 54.606 56.287 0.014 0.000 0.887 49 K CB 2.203 34.711 32.500 0.013 0.000 1.084 49 K HN 0.159 nan 8.250 nan 0.000 0.463 50 P HA 0.126 nan 4.420 nan 0.000 0.292 50 P C -0.757 176.551 177.300 0.014 0.000 1.287 50 P CA -0.461 62.648 63.100 0.015 0.000 0.800 50 P CB 1.307 33.013 31.700 0.010 0.000 0.945 51 V N 0.218 120.143 119.914 0.018 0.000 3.147 51 V HA 0.534 4.653 4.120 -0.000 0.000 0.306 51 V C -0.882 175.221 176.094 0.015 0.000 1.209 51 V CA -1.137 61.173 62.300 0.015 0.000 1.023 51 V CB 2.167 34.003 31.823 0.021 0.000 1.059 51 V HN 0.580 nan 8.190 nan 0.000 0.435 52 N N 1.918 120.621 118.700 0.005 0.000 2.485 52 N HA 0.444 5.183 4.740 -0.000 0.000 0.243 52 N C -1.061 174.454 175.510 0.008 0.000 0.987 52 N CA -0.629 52.417 53.050 -0.005 0.000 0.940 52 N CB 1.224 39.699 38.487 -0.019 0.000 1.122 52 N HN 0.778 nan 8.380 nan 0.000 0.509 53 L N 3.899 125.144 121.223 0.037 0.000 2.313 53 L HA 0.460 4.800 4.340 -0.000 0.000 0.282 53 L C 0.248 177.170 176.870 0.086 0.000 1.092 53 L CA 0.029 54.919 54.840 0.084 0.000 0.831 53 L CB 0.723 42.884 42.059 0.169 0.000 1.159 53 L HN 0.482 nan 8.230 nan 0.000 0.442 54 G N 6.475 115.317 108.800 0.069 0.000 2.372 54 G HA2 0.591 4.551 3.960 -0.000 0.000 0.323 54 G HA3 0.591 4.551 3.960 -0.000 0.000 0.323 54 G C -1.267 173.737 174.900 0.174 0.000 1.152 54 G CA -0.586 44.570 45.100 0.093 0.000 0.906 54 G HN 0.587 nan 8.290 nan 0.000 0.460 55 L N 1.822 123.283 121.223 0.396 0.000 2.356 55 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 55 L C -1.164 176.160 176.870 0.756 0.000 0.996 55 L CA -0.898 54.239 54.840 0.495 0.000 0.822 55 L CB 2.212 44.599 42.059 0.547 0.000 1.256 55 L HN 0.410 nan 8.230 nan 0.000 0.413 56 W N 2.002 123.473 121.300 0.285 0.000 2.532 56 W HA 0.348 5.008 4.660 -0.000 0.000 0.321 56 W C 0.107 176.790 176.519 0.274 0.000 1.037 56 W CA -0.970 56.531 57.345 0.260 0.000 1.220 56 W CB 1.397 30.958 29.460 0.169 0.000 1.361 56 W HN 0.345 nan 8.180 nan 0.000 0.468 57 D N 0.661 121.377 120.400 0.527 0.000 2.383 57 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 57 D C 0.797 177.255 176.300 0.265 0.000 1.170 57 D CA 0.069 54.278 54.000 0.348 0.000 0.977 57 D CB 1.437 42.473 40.800 0.395 0.000 1.120 57 D HN 0.332 nan 8.370 nan 0.000 0.481 58 T N -1.695 112.970 114.554 0.186 0.000 3.399 58 T HA 0.538 4.888 4.350 -0.000 0.000 0.305 58 T C 0.360 175.140 174.700 0.133 0.000 0.983 58 T CA -0.223 61.980 62.100 0.172 0.000 0.967 58 T CB -0.182 68.803 68.868 0.195 0.000 1.186 58 T HN 0.450 nan 8.240 nan 0.000 0.504 59 A N 0.513 123.402 122.820 0.114 0.000 2.540 59 A HA 0.573 4.892 4.320 -0.000 0.000 0.239 59 A C 1.736 179.389 177.584 0.115 0.000 1.061 59 A CA 0.624 52.721 52.037 0.099 0.000 0.758 59 A CB -0.923 18.126 19.000 0.081 0.000 0.991 59 A HN 1.704 nan 8.150 nan 0.000 0.502 60 G N 0.895 109.772 108.800 0.128 0.000 2.195 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 60 G C 0.575 175.624 174.900 0.248 0.000 0.984 60 G CA 0.751 45.949 45.100 0.163 0.000 0.633 60 G HN 1.387 nan 8.290 nan 0.000 0.525 61 Q N 0.215 120.151 119.800 0.226 0.000 2.217 61 Q HA 0.278 4.618 4.340 -0.000 0.000 0.217 61 Q C 1.623 177.760 176.000 0.229 0.000 0.844 61 Q CA 0.432 56.412 55.803 0.295 0.000 0.957 61 Q CB 0.104 28.976 28.738 0.223 0.000 1.127 61 Q HN 0.500 nan 8.270 nan 0.000 0.503 62 E N 1.551 121.875 120.200 0.207 0.000 2.333 62 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 62 E C 0.273 176.909 176.600 0.060 0.000 1.007 62 E CA 0.869 57.448 56.400 0.299 0.000 0.845 62 E CB -0.042 29.892 29.700 0.390 0.000 0.766 62 E HN 0.417 nan 8.360 nan 0.000 0.507 63 D N -0.293 119.969 120.400 -0.230 0.000 2.369 63 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 63 D C -0.417 175.451 176.300 -0.719 0.000 1.077 63 D CA 0.052 53.748 54.000 -0.506 0.000 0.842 63 D CB 0.121 40.537 40.800 -0.639 0.000 0.947 63 D HN 0.275 nan 8.370 nan 0.000 0.509 64 Y N 2.071 122.394 120.300 0.038 0.000 2.944 64 Y HA 0.083 4.633 4.550 -0.000 0.000 0.335 64 Y C 1.319 177.216 175.900 -0.004 0.000 1.075 64 Y CA -1.053 57.054 58.100 0.012 0.000 1.240 64 Y CB 0.576 39.043 38.460 0.013 0.000 1.167 64 Y HN -0.171 nan 8.280 nan 0.000 0.555 65 D N 0.291 120.717 120.400 0.044 0.000 2.362 65 D HA -0.222 4.418 4.640 -0.000 0.000 0.215 65 D C 1.360 177.668 176.300 0.012 0.000 0.978 65 D CA 1.198 55.201 54.000 0.005 0.000 0.921 65 D CB 0.287 41.068 40.800 -0.032 0.000 0.895 65 D HN 0.312 nan 8.370 nan 0.000 0.494 66 R N -0.907 119.617 120.500 0.040 0.000 2.373 66 R HA 0.407 4.747 4.340 -0.000 0.000 0.221 66 R C 2.072 178.368 176.300 -0.007 0.000 0.893 66 R CA 0.057 56.165 56.100 0.013 0.000 1.049 66 R CB 0.072 30.387 30.300 0.026 0.000 1.119 66 R HN 0.245 nan 8.270 nan 0.000 0.535 67 L N -0.807 120.431 121.223 0.026 0.000 2.316 67 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 67 L C 2.363 179.209 176.870 -0.040 0.000 1.070 67 L CA 0.230 55.072 54.840 0.004 0.000 0.820 67 L CB -0.304 41.778 42.059 0.040 0.000 0.992 67 L HN 0.054 nan 8.230 nan 0.000 0.466 68 R N 1.462 121.953 120.500 -0.016 0.000 2.112 68 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 68 R C -0.705 175.316 176.300 -0.465 0.000 1.137 68 R CA 2.173 58.228 56.100 -0.074 0.000 0.944 68 R CB -1.222 29.107 30.300 0.047 0.000 0.857 68 R HN 0.236 nan 8.270 nan 0.000 0.435 69 P HA -0.050 nan 4.420 nan 0.000 0.249 69 P C 0.944 177.900 177.300 -0.573 0.000 1.241 69 P CA 0.734 63.135 63.100 -1.165 0.000 0.781 69 P CB -0.039 31.106 31.700 -0.924 0.000 1.088 70 L N -0.660 120.391 121.223 -0.287 0.000 2.376 70 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 70 L C 2.174 179.077 176.870 0.055 0.000 1.133 70 L CA 1.036 55.831 54.840 -0.076 0.000 0.816 70 L CB -0.519 41.519 42.059 -0.034 0.000 0.933 70 L HN -0.011 nan 8.230 nan 0.000 0.449 71 S N -1.817 113.929 115.700 0.077 0.000 2.503 71 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 71 S C 1.714 176.615 174.600 0.503 0.000 0.999 71 S CA -0.032 58.409 58.200 0.401 0.000 0.914 71 S CB -0.018 63.477 63.200 0.492 0.000 0.782 71 S HN 0.395 nan 8.310 nan 0.000 0.520 72 Y N 1.815 122.279 120.300 0.274 0.000 2.145 72 Y HA -0.043 4.507 4.550 -0.000 0.000 0.286 72 Y C -1.388 174.663 175.900 0.253 0.000 1.145 72 Y CA -0.357 57.957 58.100 0.356 0.000 1.148 72 Y CB -1.816 36.807 38.460 0.272 0.000 0.981 72 Y HN 0.181 nan 8.280 nan 0.000 0.507 73 P HA -0.081 nan 4.420 nan 0.000 0.266 73 P C -0.533 176.833 177.300 0.110 0.000 1.193 73 P CA 1.145 64.370 63.100 0.209 0.000 0.770 73 P CB 0.239 32.041 31.700 0.171 0.000 0.836 74 Q N -1.969 117.867 119.800 0.061 0.000 2.481 74 Q HA -0.175 4.165 4.340 -0.000 0.000 0.272 74 Q C -0.519 175.409 176.000 -0.120 0.000 1.157 74 Q CA 0.774 56.567 55.803 -0.017 0.000 0.935 74 Q CB -2.555 26.177 28.738 -0.011 0.000 1.338 74 Q HN 0.460 nan 8.270 nan 0.000 0.494 75 T N -0.537 113.933 114.554 -0.140 0.000 2.829 75 T HA 0.243 4.593 4.350 -0.000 0.000 0.282 75 T C 0.516 175.040 174.700 -0.294 0.000 0.990 75 T CA -0.441 61.453 62.100 -0.344 0.000 1.028 75 T CB 1.260 69.762 68.868 -0.611 0.000 0.951 75 T HN 0.120 nan 8.240 nan 0.000 0.460 76 D N 0.766 120.987 120.400 -0.299 0.000 2.277 76 D HA 0.147 4.787 4.640 -0.000 0.000 0.209 76 D C 0.321 176.510 176.300 -0.185 0.000 0.970 76 D CA 0.472 54.360 54.000 -0.186 0.000 0.874 76 D CB 0.473 41.194 40.800 -0.132 0.000 0.982 76 D HN 0.403 nan 8.370 nan 0.000 0.504 77 V N -1.384 118.355 119.914 -0.291 0.000 2.851 77 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 77 V C -1.223 174.658 176.094 -0.356 0.000 1.129 77 V CA -1.188 60.984 62.300 -0.212 0.000 0.932 77 V CB 1.513 33.272 31.823 -0.106 0.000 1.024 77 V HN -0.168 nan 8.190 nan 0.000 0.426 78 F N 2.887 122.808 119.950 -0.050 0.000 2.443 78 F HA 0.714 5.241 4.527 -0.000 0.000 0.335 78 F C 0.087 175.848 175.800 -0.065 0.000 1.104 78 F CA -0.746 57.217 58.000 -0.061 0.000 1.013 78 F CB 2.045 40.998 39.000 -0.078 0.000 1.136 78 F HN 0.335 nan 8.300 nan 0.000 0.470 79 L N 5.395 126.687 121.223 0.115 0.000 2.313 79 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 79 L C -0.543 176.332 176.870 0.008 0.000 1.028 79 L CA -0.314 54.525 54.840 -0.001 0.000 0.871 79 L CB 0.625 42.618 42.059 -0.110 0.000 1.242 79 L HN 0.546 nan 8.230 nan 0.000 0.434 80 I N 2.508 123.098 120.570 0.032 0.000 2.347 80 I HA 0.110 4.280 4.170 -0.000 0.000 0.294 80 I C 0.287 176.419 176.117 0.025 0.000 1.090 80 I CA -0.047 61.251 61.300 -0.004 0.000 1.314 80 I CB 0.492 38.540 38.000 0.081 0.000 1.423 80 I HN 0.621 nan 8.210 nan 0.000 0.503 81 C N 6.391 125.655 119.300 -0.061 0.000 2.345 81 C HA 0.771 5.231 4.460 -0.000 0.000 0.369 81 C C -0.171 174.902 174.990 0.138 0.000 1.273 81 C CA -0.468 58.533 59.018 -0.029 0.000 2.310 81 C CB 0.810 28.486 27.740 -0.106 0.000 2.219 81 C HN 0.726 nan 8.230 nan 0.000 0.587 82 F N -1.122 118.853 119.950 0.042 0.000 2.704 82 F HA 0.485 5.012 4.527 -0.000 0.000 0.312 82 F C -0.759 175.101 175.800 0.101 0.000 1.108 82 F CA -0.719 57.345 58.000 0.106 0.000 1.005 82 F CB 0.413 39.541 39.000 0.213 0.000 1.277 82 F HN 0.458 nan 8.300 nan 0.000 0.445 83 S N 3.449 119.286 115.700 0.228 0.000 2.505 83 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 83 S C 0.985 175.710 174.600 0.208 0.000 1.274 83 S CA -0.616 57.644 58.200 0.099 0.000 1.053 83 S CB 0.492 63.758 63.200 0.111 0.000 0.919 83 S HN 0.802 nan 8.310 nan 0.000 0.490 84 L N 4.630 125.871 121.223 0.030 0.000 2.191 84 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 84 L C 1.673 178.595 176.870 0.086 0.000 1.103 84 L CA 0.904 55.801 54.840 0.096 0.000 0.769 84 L CB -0.425 41.633 42.059 -0.001 0.000 0.908 84 L HN 0.777 nan 8.230 nan 0.000 0.438 85 V N -5.038 114.917 119.914 0.068 0.000 3.170 85 V HA 0.211 4.331 4.120 -0.000 0.000 0.354 85 V C 0.542 176.680 176.094 0.072 0.000 1.350 85 V CA -0.161 62.170 62.300 0.051 0.000 1.244 85 V CB 0.196 32.037 31.823 0.031 0.000 1.222 85 V HN 0.215 nan 8.190 nan 0.000 0.478 86 S N 0.828 116.599 115.700 0.119 0.000 2.279 86 S HA 0.519 4.989 4.470 -0.000 0.000 0.176 86 S C -1.763 172.935 174.600 0.164 0.000 1.554 86 S CA -0.787 57.493 58.200 0.132 0.000 1.242 86 S CB 1.567 64.858 63.200 0.151 0.000 1.163 86 S HN 0.263 nan 8.310 nan 0.000 0.449 87 P HA -0.142 nan 4.420 nan 0.000 0.217 87 P C 1.441 178.841 177.300 0.167 0.000 1.148 87 P CA 1.579 64.752 63.100 0.122 0.000 0.834 87 P CB 0.192 31.933 31.700 0.068 0.000 0.783 88 A N -0.153 122.744 122.820 0.129 0.000 1.873 88 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 88 A C 2.381 180.048 177.584 0.139 0.000 1.186 88 A CA 2.189 54.290 52.037 0.108 0.000 0.616 88 A CB -1.597 17.453 19.000 0.083 0.000 0.823 88 A HN 0.333 nan 8.150 nan 0.000 0.442 89 S N -1.168 114.650 115.700 0.196 0.000 2.419 89 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 89 S C 1.777 176.534 174.600 0.261 0.000 1.016 89 S CA 1.402 59.757 58.200 0.258 0.000 0.974 89 S CB -0.659 62.720 63.200 0.299 0.000 0.786 89 S HN 0.484 nan 8.310 nan 0.000 0.492 90 F N 3.044 122.992 119.950 -0.003 0.000 2.084 90 F HA 0.053 4.580 4.527 -0.000 0.000 0.296 90 F C 2.472 178.135 175.800 -0.229 0.000 1.111 90 F CA 1.796 59.586 58.000 -0.351 0.000 1.224 90 F CB -0.823 37.927 39.000 -0.418 0.000 0.991 90 F HN 0.237 nan 8.300 nan 0.000 0.471 91 E N 0.628 120.754 120.200 -0.123 0.000 2.160 91 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 91 E C 1.823 178.328 176.600 -0.158 0.000 0.991 91 E CA 1.517 57.799 56.400 -0.196 0.000 0.810 91 E CB -0.623 29.044 29.700 -0.053 0.000 0.742 91 E HN 0.344 nan 8.360 nan 0.000 0.466 92 N N -0.357 118.316 118.700 -0.046 0.000 2.381 92 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 92 N C 1.604 177.143 175.510 0.047 0.000 1.025 92 N CA 0.936 53.979 53.050 -0.012 0.000 0.888 92 N CB 0.030 38.575 38.487 0.096 0.000 0.965 92 N HN 0.111 nan 8.380 nan 0.000 0.438 93 V N 1.872 121.804 119.914 0.031 0.000 2.332 93 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 93 V C 2.436 178.536 176.094 0.010 0.000 1.055 93 V CA 2.060 64.404 62.300 0.073 0.000 1.038 93 V CB -0.358 31.368 31.823 -0.163 0.000 0.651 93 V HN 0.460 nan 8.190 nan 0.000 0.450 94 R N 0.615 121.033 120.500 -0.137 0.000 2.189 94 R HA 0.243 4.583 4.340 -0.000 0.000 0.203 94 R C 1.984 178.254 176.300 -0.050 0.000 1.012 94 R CA 1.190 57.242 56.100 -0.081 0.000 1.015 94 R CB -0.370 29.827 30.300 -0.172 0.000 0.938 94 R HN 0.325 nan 8.270 nan 0.000 0.472 95 A N 0.720 123.483 122.820 -0.096 0.000 2.030 95 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 95 A C 1.875 179.368 177.584 -0.153 0.000 1.164 95 A CA 0.938 52.910 52.037 -0.109 0.000 0.697 95 A CB -0.025 18.906 19.000 -0.114 0.000 0.827 95 A HN 0.362 nan 8.150 nan 0.000 0.457 96 K N -2.050 118.222 120.400 -0.214 0.000 2.469 96 K HA 0.075 4.394 4.320 -0.000 0.000 0.228 96 K C 1.692 178.095 176.600 -0.328 0.000 1.266 96 K CA 0.108 56.160 56.287 -0.391 0.000 0.775 96 K CB -0.351 31.714 32.500 -0.724 0.000 1.582 96 K HN 0.380 nan 8.250 nan 0.000 0.415 97 W N 0.655 121.951 121.300 -0.007 0.000 2.317 97 W HA -0.261 4.399 4.660 -0.000 0.000 0.318 97 W C 2.281 178.766 176.519 -0.056 0.000 1.227 97 W CA 1.333 58.670 57.345 -0.013 0.000 1.269 97 W CB -0.685 28.785 29.460 0.018 0.000 1.155 97 W HN 0.326 nan 8.180 nan 0.000 0.484 98 Y N 1.511 121.884 120.300 0.123 0.000 2.114 98 Y HA -0.141 4.408 4.550 -0.000 0.000 0.284 98 Y C -0.668 175.223 175.900 -0.015 0.000 1.143 98 Y CA 1.302 59.411 58.100 0.016 0.000 1.135 98 Y CB -1.988 36.461 38.460 -0.018 0.000 0.980 98 Y HN -0.203 nan 8.280 nan 0.000 0.499 99 P HA -0.197 nan 4.420 nan 0.000 0.216 99 P C 1.368 178.520 177.300 -0.247 0.000 1.150 99 P CA 2.431 65.319 63.100 -0.353 0.000 0.843 99 P CB -0.086 31.521 31.700 -0.155 0.000 0.787 100 E N -0.404 119.715 120.200 -0.136 0.000 2.028 100 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 100 E C 1.847 178.481 176.600 0.057 0.000 0.984 100 E CA 1.098 57.512 56.400 0.023 0.000 0.800 100 E CB -0.422 29.340 29.700 0.102 0.000 0.758 100 E HN -0.095 nan 8.360 nan 0.000 0.448 101 V N 1.162 120.968 119.914 -0.180 0.000 2.332 101 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 101 V C 2.591 178.485 176.094 -0.334 0.000 1.055 101 V CA 2.161 64.151 62.300 -0.516 0.000 1.038 101 V CB -0.611 30.726 31.823 -0.811 0.000 0.651 101 V HN 0.219 nan 8.190 nan 0.000 0.450 102 R N -0.541 119.740 120.500 -0.365 0.000 2.092 102 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 102 R C 2.463 178.661 176.300 -0.169 0.000 1.119 102 R CA 1.560 57.481 56.100 -0.299 0.000 0.970 102 R CB -0.682 29.281 30.300 -0.561 0.000 0.864 102 R HN 0.702 nan 8.270 nan 0.000 0.440 103 H N -0.732 118.193 119.070 -0.242 0.000 2.387 103 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 103 H C 1.086 176.258 175.328 -0.261 0.000 1.090 103 H CA 1.866 57.764 56.048 -0.251 0.000 1.332 103 H CB 0.094 29.670 29.762 -0.310 0.000 1.386 103 H HN 0.408 nan 8.280 nan 0.000 0.516 104 H N -1.299 117.835 119.070 0.108 0.000 2.525 104 H HA 0.130 4.686 4.556 -0.000 0.000 0.275 104 H C 0.396 175.770 175.328 0.076 0.000 0.984 104 H CA 0.576 56.711 56.048 0.145 0.000 1.264 104 H CB 0.373 30.332 29.762 0.329 0.000 1.432 104 H HN 0.200 nan 8.280 nan 0.000 0.549 105 C N 1.655 121.017 119.300 0.103 0.000 3.418 105 C HA 0.201 4.661 4.460 -0.000 0.000 0.238 105 C C -1.415 173.600 174.990 0.042 0.000 1.205 105 C CA -1.090 57.997 59.018 0.115 0.000 1.376 105 C CB 1.314 29.212 27.740 0.264 0.000 1.826 105 C HN 0.194 nan 8.230 nan 0.000 0.513 106 P HA -0.115 nan 4.420 nan 0.000 0.216 106 P C 0.914 178.230 177.300 0.026 0.000 1.150 106 P CA 1.580 64.672 63.100 -0.013 0.000 0.843 106 P CB 0.159 31.837 31.700 -0.036 0.000 0.787 107 N N -2.184 116.542 118.700 0.043 0.000 2.238 107 N HA 0.071 4.811 4.740 -0.000 0.000 0.222 107 N C -0.279 175.273 175.510 0.070 0.000 1.133 107 N CA 0.355 53.434 53.050 0.049 0.000 0.854 107 N CB 0.226 38.733 38.487 0.034 0.000 1.041 107 N HN 0.087 nan 8.380 nan 0.000 0.510 108 T N 3.578 118.197 114.554 0.110 0.000 2.767 108 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 108 T C -2.283 172.510 174.700 0.155 0.000 0.963 108 T CA -1.154 61.030 62.100 0.140 0.000 1.019 108 T CB 1.994 71.007 68.868 0.242 0.000 0.923 108 T HN 0.086 nan 8.240 nan 0.000 0.468 109 P HA 0.211 nan 4.420 nan 0.000 0.267 109 P C -0.846 176.534 177.300 0.133 0.000 1.200 109 P CA -0.074 63.080 63.100 0.090 0.000 0.772 109 P CB 0.739 32.465 31.700 0.042 0.000 0.855 110 I N 2.908 123.550 120.570 0.119 0.000 2.439 110 I HA 0.256 4.425 4.170 -0.000 0.000 0.285 110 I C -0.056 176.107 176.117 0.076 0.000 1.021 110 I CA -0.977 60.405 61.300 0.136 0.000 1.091 110 I CB 1.581 39.680 38.000 0.165 0.000 1.242 110 I HN 0.124 nan 8.210 nan 0.000 0.439 111 I N 6.870 127.470 120.570 0.050 0.000 2.331 111 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 111 I C -0.296 175.848 176.117 0.044 0.000 0.998 111 I CA -0.413 60.895 61.300 0.014 0.000 1.267 111 I CB 1.365 39.325 38.000 -0.068 0.000 1.386 111 I HN 0.343 nan 8.210 nan 0.000 0.476 112 L N 8.998 130.284 121.223 0.106 0.000 2.302 112 L HA 0.417 4.757 4.340 -0.000 0.000 0.285 112 L C -0.528 176.466 176.870 0.206 0.000 1.090 112 L CA -0.011 54.953 54.840 0.206 0.000 0.866 112 L CB 0.354 42.587 42.059 0.290 0.000 1.244 112 L HN 0.305 nan 8.230 nan 0.000 0.435 113 V N 4.501 124.440 119.914 0.043 0.000 2.465 113 V HA 0.598 4.717 4.120 -0.000 0.000 0.279 113 V C 0.929 176.844 176.094 -0.298 0.000 1.045 113 V CA -0.261 61.958 62.300 -0.135 0.000 0.938 113 V CB 1.086 32.785 31.823 -0.207 0.000 0.986 113 V HN 0.858 nan 8.190 nan 0.000 0.467 114 G N 3.064 111.606 108.800 -0.429 0.000 2.335 114 G HA2 0.608 4.567 3.960 -0.000 0.000 0.316 114 G HA3 0.608 4.567 3.960 -0.000 0.000 0.316 114 G C -0.015 174.593 174.900 -0.487 0.000 1.129 114 G CA -0.167 44.439 45.100 -0.824 0.000 0.899 114 G HN 0.791 nan 8.290 nan 0.000 0.448 115 T N -0.984 113.296 114.554 -0.457 0.000 2.922 115 T HA 0.580 4.930 4.350 -0.000 0.000 0.281 115 T C 0.423 175.035 174.700 -0.147 0.000 1.005 115 T CA -0.746 61.216 62.100 -0.230 0.000 0.982 115 T CB 1.356 70.126 68.868 -0.162 0.000 1.158 115 T HN 0.417 nan 8.240 nan 0.000 0.566 116 K N -0.602 119.746 120.400 -0.086 0.000 3.069 116 K HA -0.130 4.189 4.320 -0.000 0.000 0.267 116 K C 0.653 177.220 176.600 -0.056 0.000 1.082 116 K CA 0.596 56.851 56.287 -0.053 0.000 0.782 116 K CB -2.006 30.479 32.500 -0.026 0.000 1.230 116 K HN 0.628 nan 8.250 nan 0.000 0.488 117 L N 1.502 122.683 121.223 -0.071 0.000 2.013 117 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 117 L C 1.976 178.818 176.870 -0.046 0.000 1.073 117 L CA 2.722 57.528 54.840 -0.057 0.000 0.753 117 L CB -0.397 41.624 42.059 -0.064 0.000 0.890 117 L HN 0.543 nan 8.230 nan 0.000 0.432 118 D N -1.019 119.345 120.400 -0.059 0.000 2.311 118 D HA -0.225 4.415 4.640 -0.000 0.000 0.212 118 D C 1.706 177.977 176.300 -0.048 0.000 0.972 118 D CA 0.937 54.900 54.000 -0.062 0.000 0.887 118 D CB -0.286 40.459 40.800 -0.093 0.000 0.915 118 D HN 0.349 nan 8.370 nan 0.000 0.497 119 L N 0.174 121.374 121.223 -0.038 0.000 2.592 119 L HA 0.182 4.522 4.340 -0.000 0.000 0.227 119 L C 2.374 179.236 176.870 -0.014 0.000 1.127 119 L CA 0.161 54.986 54.840 -0.024 0.000 0.884 119 L CB -0.844 41.206 42.059 -0.015 0.000 1.065 119 L HN 0.064 nan 8.230 nan 0.000 0.457 120 R N 1.244 121.736 120.500 -0.014 0.000 2.092 120 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 120 R C 0.444 176.741 176.300 -0.005 0.000 1.119 120 R CA 1.595 57.692 56.100 -0.005 0.000 0.970 120 R CB 0.238 30.538 30.300 -0.001 0.000 0.864 120 R HN 0.415 nan 8.270 nan 0.000 0.440 121 D N -0.573 119.821 120.400 -0.010 0.000 2.892 121 D HA 0.027 4.667 4.640 -0.000 0.000 0.291 121 D C -1.086 175.207 176.300 -0.012 0.000 1.341 121 D CA -0.374 53.621 54.000 -0.009 0.000 0.844 121 D CB 0.094 40.888 40.800 -0.010 0.000 1.093 121 D HN 0.036 nan 8.370 nan 0.000 0.480 122 D N 0.781 121.175 120.400 -0.011 0.000 2.280 122 D HA 0.094 4.734 4.640 -0.000 0.000 0.236 122 D C 1.363 177.660 176.300 -0.006 0.000 1.082 122 D CA -0.529 53.465 54.000 -0.011 0.000 0.834 122 D CB 1.439 42.231 40.800 -0.013 0.000 1.100 122 D HN -0.344 nan 8.370 nan 0.000 0.486 123 K N 2.750 123.146 120.400 -0.005 0.000 2.015 123 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 123 K C 1.046 177.646 176.600 -0.000 0.000 1.052 123 K CA 1.443 57.729 56.287 -0.003 0.000 0.937 123 K CB -0.249 32.249 32.500 -0.003 0.000 0.719 123 K HN 0.626 nan 8.250 nan 0.000 0.446 124 D N 0.227 120.628 120.400 0.000 0.000 2.104 124 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 124 D C 1.903 178.206 176.300 0.005 0.000 0.994 124 D CA 1.508 55.510 54.000 0.004 0.000 0.830 124 D CB -0.323 40.479 40.800 0.004 0.000 0.959 124 D HN 0.241 nan 8.370 nan 0.000 0.452 125 T N 1.737 116.294 114.554 0.004 0.000 2.684 125 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 125 T C 2.277 176.981 174.700 0.007 0.000 1.036 125 T CA 0.709 62.813 62.100 0.007 0.000 1.148 125 T CB -0.287 68.583 68.868 0.005 0.000 0.863 125 T HN 0.175 nan 8.240 nan 0.000 0.436 126 I N 0.956 121.529 120.570 0.004 0.000 2.361 126 I HA -0.170 3.999 4.170 -0.000 0.000 0.251 126 I C 2.553 178.672 176.117 0.005 0.000 1.133 126 I CA 1.395 62.698 61.300 0.004 0.000 1.413 126 I CB -0.483 37.518 38.000 0.001 0.000 1.073 126 I HN 0.372 nan 8.210 nan 0.000 0.424 127 E N 0.822 121.025 120.200 0.005 0.000 2.072 127 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 127 E C 2.177 178.782 176.600 0.008 0.000 0.982 127 E CA 0.598 57.001 56.400 0.006 0.000 0.803 127 E CB -0.119 29.584 29.700 0.005 0.000 0.755 127 E HN 0.246 nan 8.360 nan 0.000 0.453 128 K N 1.733 122.139 120.400 0.010 0.000 2.044 128 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 128 K C 2.019 178.627 176.600 0.013 0.000 1.049 128 K CA 1.314 57.608 56.287 0.012 0.000 0.927 128 K CB -0.372 32.137 32.500 0.014 0.000 0.713 128 K HN 0.178 nan 8.250 nan 0.000 0.443 129 L N 0.760 121.991 121.223 0.013 0.000 2.093 129 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 129 L C 2.840 179.716 176.870 0.011 0.000 1.085 129 L CA 1.221 56.070 54.840 0.014 0.000 0.755 129 L CB -0.385 41.681 42.059 0.013 0.000 0.904 129 L HN 0.240 nan 8.230 nan 0.000 0.435 130 K N 0.648 121.053 120.400 0.008 0.000 2.097 130 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 130 K C 1.790 178.394 176.600 0.007 0.000 1.049 130 K CA 1.398 57.689 56.287 0.007 0.000 0.933 130 K CB 0.060 32.563 32.500 0.005 0.000 0.717 130 K HN 0.368 nan 8.250 nan 0.000 0.442 131 E N 0.136 120.341 120.200 0.009 0.000 2.265 131 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 131 E C 0.706 177.312 176.600 0.010 0.000 0.996 131 E CA 0.904 57.309 56.400 0.009 0.000 0.832 131 E CB 0.165 29.870 29.700 0.010 0.000 0.756 131 E HN 0.253 nan 8.360 nan 0.000 0.491 132 K N 0.633 121.040 120.400 0.011 0.000 2.514 132 K HA 0.117 4.436 4.320 -0.000 0.000 0.207 132 K C -0.526 176.080 176.600 0.011 0.000 1.035 132 K CA -0.178 56.117 56.287 0.012 0.000 1.113 132 K CB 0.604 33.113 32.500 0.016 0.000 0.846 132 K HN -0.159 nan 8.250 nan 0.000 0.491 133 K N 0.981 121.387 120.400 0.009 0.000 3.148 133 K HA -0.180 4.139 4.320 -0.000 0.000 0.267 133 K C -0.823 175.781 176.600 0.008 0.000 0.996 133 K CA 0.709 57.000 56.287 0.007 0.000 0.737 133 K CB -1.652 30.852 32.500 0.007 0.000 1.308 133 K HN 0.263 nan 8.250 nan 0.000 0.470 134 L N -1.195 120.033 121.223 0.009 0.000 2.303 134 L HA 0.673 5.013 4.340 -0.000 0.000 0.256 134 L C 0.118 176.991 176.870 0.004 0.000 1.034 134 L CA -1.061 53.784 54.840 0.009 0.000 0.832 134 L CB 2.645 44.714 42.059 0.015 0.000 1.403 134 L HN 0.047 nan 8.230 nan 0.000 0.419 135 T N 0.115 114.668 114.554 -0.001 0.000 2.956 135 T HA 0.419 4.768 4.350 -0.000 0.000 0.312 135 T C -2.665 172.024 174.700 -0.019 0.000 1.151 135 T CA -0.958 61.137 62.100 -0.008 0.000 1.024 135 T CB 2.461 71.321 68.868 -0.013 0.000 1.140 135 T HN 0.237 nan 8.240 nan 0.000 0.473 136 P HA 0.284 nan 4.420 nan 0.000 0.270 136 P C -0.654 176.606 177.300 -0.067 0.000 1.227 136 P CA -0.538 62.549 63.100 -0.022 0.000 0.788 136 P CB 0.349 32.045 31.700 -0.006 0.000 0.926 137 I N 0.737 121.244 120.570 -0.104 0.000 2.441 137 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 137 I C 1.080 177.134 176.117 -0.104 0.000 1.049 137 I CA 0.339 61.493 61.300 -0.244 0.000 1.381 137 I CB 0.301 37.976 38.000 -0.541 0.000 1.409 137 I HN 0.324 nan 8.210 nan 0.000 0.523 138 T N 2.773 117.269 114.554 -0.097 0.000 2.918 138 T HA 0.198 4.548 4.350 -0.000 0.000 0.283 138 T C 1.132 175.870 174.700 0.063 0.000 1.001 138 T CA -0.263 61.846 62.100 0.015 0.000 1.041 138 T CB 0.535 69.416 68.868 0.022 0.000 1.028 138 T HN 0.554 nan 8.240 nan 0.000 0.511 139 Y N 3.264 123.613 120.300 0.082 0.000 2.102 139 Y HA -0.040 4.510 4.550 -0.000 0.000 0.280 139 Y C -1.023 174.955 175.900 0.129 0.000 1.178 139 Y CA 1.881 60.098 58.100 0.195 0.000 1.146 139 Y CB -1.574 36.976 38.460 0.149 0.000 0.968 139 Y HN 0.557 nan 8.280 nan 0.000 0.504 140 P HA -0.201 nan 4.420 nan 0.000 0.216 140 P C 1.129 178.379 177.300 -0.084 0.000 1.150 140 P CA 2.424 65.574 63.100 0.082 0.000 0.837 140 P CB -0.112 31.653 31.700 0.108 0.000 0.786 141 Q N -1.173 118.563 119.800 -0.106 0.000 2.049 141 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 141 Q C 2.482 178.368 176.000 -0.189 0.000 0.971 141 Q CA 1.545 57.273 55.803 -0.125 0.000 0.833 141 Q CB -1.182 27.442 28.738 -0.189 0.000 0.896 141 Q HN 0.247 nan 8.270 nan 0.000 0.434 142 G N 1.743 110.314 108.800 -0.382 0.000 2.440 142 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 142 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 142 G C 1.431 175.538 174.900 -1.321 0.000 1.154 142 G CA 0.516 45.144 45.100 -0.788 0.000 0.767 142 G HN 0.216 nan 8.290 nan 0.000 0.552 143 L N 0.447 121.012 121.223 -1.097 0.000 2.046 143 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 143 L C 3.309 179.989 176.870 -0.317 0.000 1.077 143 L CA 1.422 55.903 54.840 -0.598 0.000 0.747 143 L CB -0.306 41.571 42.059 -0.304 0.000 0.896 143 L HN 0.325 nan 8.230 nan 0.000 0.432 144 A N -0.599 122.079 122.820 -0.236 0.000 1.877 144 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 144 A C 2.184 179.668 177.584 -0.168 0.000 1.186 144 A CA 2.124 54.075 52.037 -0.142 0.000 0.620 144 A CB -0.586 18.362 19.000 -0.088 0.000 0.822 144 A HN 0.485 nan 8.150 nan 0.000 0.443 145 M N 0.333 119.816 119.600 -0.194 0.000 2.065 145 M HA -0.099 4.381 4.480 -0.000 0.000 0.259 145 M C 2.192 178.342 176.300 -0.251 0.000 1.069 145 M CA 1.941 57.089 55.300 -0.253 0.000 1.110 145 M CB -0.709 31.692 32.600 -0.332 0.000 1.328 145 M HN 0.391 nan 8.290 nan 0.000 0.405 146 A N -0.285 122.389 122.820 -0.243 0.000 1.917 146 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 146 A C 2.289 179.786 177.584 -0.145 0.000 1.182 146 A CA 2.316 54.263 52.037 -0.150 0.000 0.633 146 A CB -0.942 18.016 19.000 -0.070 0.000 0.819 146 A HN 0.646 nan 8.150 nan 0.000 0.448 147 K N -0.419 119.898 120.400 -0.137 0.000 2.097 147 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 147 K C 2.079 178.595 176.600 -0.140 0.000 1.050 147 K CA 1.476 57.698 56.287 -0.108 0.000 0.938 147 K CB -0.170 32.283 32.500 -0.079 0.000 0.718 147 K HN 0.637 nan 8.250 nan 0.000 0.442 148 E N 0.949 121.045 120.200 -0.173 0.000 2.051 148 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 148 E C 1.856 178.288 176.600 -0.280 0.000 0.991 148 E CA 1.628 57.916 56.400 -0.187 0.000 0.799 148 E CB -0.162 29.424 29.700 -0.190 0.000 0.748 148 E HN 0.582 nan 8.360 nan 0.000 0.449 149 I N -3.163 117.147 120.570 -0.434 0.000 3.684 149 I HA 0.307 4.477 4.170 -0.000 0.000 0.304 149 I C 1.052 176.774 176.117 -0.659 0.000 1.278 149 I CA 0.546 61.303 61.300 -0.905 0.000 1.272 149 I CB -0.011 37.261 38.000 -1.213 0.000 1.029 149 I HN 0.166 nan 8.210 nan 0.000 0.458 150 G N 1.993 110.609 108.800 -0.306 0.000 2.272 150 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 150 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 150 G C 0.323 175.164 174.900 -0.098 0.000 1.067 150 G CA 0.113 45.123 45.100 -0.150 0.000 0.902 150 G HN 0.948 nan 8.290 nan 0.000 0.500 151 A N -0.968 121.790 122.820 -0.103 0.000 2.386 151 A HA 0.693 5.013 4.320 -0.000 0.000 0.248 151 A C 1.585 179.173 177.584 0.006 0.000 1.082 151 A CA 0.436 52.457 52.037 -0.026 0.000 0.789 151 A CB 0.908 19.907 19.000 -0.002 0.000 1.025 151 A HN 1.026 nan 8.150 nan 0.000 0.490 152 V N 0.868 120.797 119.914 0.025 0.000 2.548 152 V HA 0.009 4.129 4.120 -0.000 0.000 0.249 152 V C 0.763 176.874 176.094 0.028 0.000 1.055 152 V CA 1.635 63.949 62.300 0.024 0.000 1.065 152 V CB -0.669 31.167 31.823 0.021 0.000 0.681 152 V HN 0.749 nan 8.190 nan 0.000 0.462 153 K N -1.283 119.140 120.400 0.039 0.000 2.575 153 K HA 0.362 4.682 4.320 -0.000 0.000 0.279 153 K C -1.854 174.811 176.600 0.108 0.000 0.969 153 K CA -0.609 55.710 56.287 0.053 0.000 0.868 153 K CB 2.405 34.910 32.500 0.008 0.000 1.457 153 K HN -0.030 nan 8.250 nan 0.000 0.426 154 Y N 2.442 122.736 120.300 -0.011 0.000 2.363 154 Y HA 0.458 5.008 4.550 -0.000 0.000 0.325 154 Y C -1.644 174.252 175.900 -0.007 0.000 0.984 154 Y CA -0.981 57.105 58.100 -0.022 0.000 1.248 154 Y CB 0.496 38.915 38.460 -0.069 0.000 1.116 154 Y HN 0.430 nan 8.280 nan 0.000 0.470 155 L N 4.544 125.445 121.223 -0.537 0.000 2.304 155 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 155 L C -0.564 175.929 176.870 -0.628 0.000 1.010 155 L CA -1.029 53.503 54.840 -0.513 0.000 0.813 155 L CB 1.981 43.875 42.059 -0.276 0.000 1.315 155 L HN 0.567 nan 8.230 nan 0.000 0.445 156 E N -0.063 119.896 120.200 -0.401 0.000 2.340 156 E HA 0.703 5.053 4.350 -0.000 0.000 0.273 156 E C -1.360 175.127 176.600 -0.189 0.000 0.891 156 E CA -0.706 55.518 56.400 -0.294 0.000 0.757 156 E CB 2.437 32.024 29.700 -0.189 0.000 1.231 156 E HN 0.745 nan 8.360 nan 0.000 0.439 157 C N -0.553 118.648 119.300 -0.165 0.000 3.316 157 C HA 0.880 5.340 4.460 -0.000 0.000 0.360 157 C C -0.773 174.164 174.990 -0.089 0.000 1.560 157 C CA -0.907 58.043 59.018 -0.112 0.000 1.229 157 C CB 1.389 29.064 27.740 -0.109 0.000 1.823 157 C HN 0.620 nan 8.230 nan 0.000 0.440 158 S N -0.603 115.063 115.700 -0.057 0.000 2.750 158 S HA 0.614 5.084 4.470 -0.000 0.000 0.276 158 S C 0.442 175.033 174.600 -0.015 0.000 1.165 158 S CA 0.364 58.533 58.200 -0.052 0.000 1.047 158 S CB 1.182 64.338 63.200 -0.073 0.000 1.056 158 S HN 2.050 nan 8.310 nan 0.000 0.481 159 A N 5.196 128.035 122.820 0.032 0.000 2.067 159 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 159 A C 1.891 179.571 177.584 0.159 0.000 1.158 159 A CA 0.893 53.013 52.037 0.139 0.000 0.661 159 A CB -0.387 18.737 19.000 0.207 0.000 0.801 159 A HN 0.816 nan 8.150 nan 0.000 0.452 160 L N -0.598 120.544 121.223 -0.135 0.000 2.049 160 L HA -0.047 4.293 4.340 -0.000 0.000 0.203 160 L C 1.958 178.643 176.870 -0.308 0.000 1.074 160 L CA 2.616 57.084 54.840 -0.620 0.000 0.749 160 L CB -1.345 40.307 42.059 -0.677 0.000 0.907 160 L HN 0.338 nan 8.230 nan 0.000 0.439 161 T N -0.194 114.258 114.554 -0.170 0.000 3.088 161 T HA -0.095 4.254 4.350 -0.000 0.000 0.259 161 T C 1.207 175.884 174.700 -0.037 0.000 1.122 161 T CA 0.792 62.833 62.100 -0.097 0.000 1.095 161 T CB -0.026 68.795 68.868 -0.079 0.000 0.930 161 T HN 0.488 nan 8.240 nan 0.000 0.508 162 Q N 0.824 120.619 119.800 -0.008 0.000 2.348 162 Q HA -0.261 4.079 4.340 -0.000 0.000 0.221 162 Q C 0.203 176.223 176.000 0.034 0.000 0.735 162 Q CA 0.781 56.610 55.803 0.044 0.000 1.351 162 Q CB -1.017 27.757 28.738 0.060 0.000 1.640 162 Q HN 0.724 nan 8.270 nan 0.000 0.667 163 R N -0.826 119.675 120.500 0.001 0.000 2.389 163 R HA 0.474 4.814 4.340 -0.000 0.000 0.295 163 R C 1.105 177.397 176.300 -0.015 0.000 1.075 163 R CA 0.455 56.551 56.100 -0.006 0.000 1.005 163 R CB 0.902 31.188 30.300 -0.024 0.000 0.987 163 R HN 0.399 nan 8.270 nan 0.000 0.452 164 G N 1.838 110.631 108.800 -0.011 0.000 2.217 164 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 164 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 164 G C 0.416 175.296 174.900 -0.032 0.000 0.990 164 G CA 0.236 45.313 45.100 -0.038 0.000 0.627 164 G HN 0.474 nan 8.290 nan 0.000 0.522 165 L N 1.023 122.265 121.223 0.032 0.000 1.961 165 L HA 0.090 4.430 4.340 -0.000 0.000 0.210 165 L C 2.890 179.834 176.870 0.123 0.000 1.072 165 L CA 2.587 57.483 54.840 0.094 0.000 0.749 165 L CB -0.688 41.506 42.059 0.226 0.000 0.889 165 L HN 0.155 nan 8.230 nan 0.000 0.432 166 K N -0.597 119.926 120.400 0.206 0.000 2.089 166 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 166 K C 2.028 178.688 176.600 0.101 0.000 1.048 166 K CA 1.971 58.400 56.287 0.236 0.000 0.926 166 K CB -1.154 31.468 32.500 0.202 0.000 0.714 166 K HN 0.410 nan 8.250 nan 0.000 0.448 167 T N 1.740 116.311 114.554 0.028 0.000 2.635 167 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 167 T C 2.149 176.788 174.700 -0.102 0.000 1.040 167 T CA 1.704 63.788 62.100 -0.027 0.000 1.156 167 T CB -0.460 68.379 68.868 -0.048 0.000 0.863 167 T HN -0.062 nan 8.240 nan 0.000 0.430 168 V N 0.817 120.612 119.914 -0.199 0.000 2.250 168 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 168 V C 2.157 177.921 176.094 -0.550 0.000 1.060 168 V CA 1.945 63.997 62.300 -0.413 0.000 1.030 168 V CB -0.787 30.678 31.823 -0.596 0.000 0.643 168 V HN 0.457 nan 8.190 nan 0.000 0.445 169 F N 0.032 119.818 119.950 -0.274 0.000 2.367 169 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 169 F C 2.086 177.822 175.800 -0.107 0.000 1.094 169 F CA 1.327 59.174 58.000 -0.255 0.000 1.409 169 F CB -0.519 38.180 39.000 -0.501 0.000 1.064 169 F HN 0.206 nan 8.300 nan 0.000 0.528 170 D N 0.026 120.458 120.400 0.055 0.000 2.097 170 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 170 D C 2.143 178.446 176.300 0.005 0.000 0.984 170 D CA 1.084 55.116 54.000 0.054 0.000 0.826 170 D CB -0.219 40.614 40.800 0.055 0.000 0.973 170 D HN 0.071 nan 8.370 nan 0.000 0.460 171 E N 0.498 120.674 120.200 -0.039 0.000 2.153 171 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 171 E C 2.044 178.614 176.600 -0.051 0.000 0.988 171 E CA 0.801 57.174 56.400 -0.046 0.000 0.811 171 E CB -0.269 29.390 29.700 -0.070 0.000 0.746 171 E HN 0.263 nan 8.360 nan 0.000 0.466 172 A N 1.326 124.096 122.820 -0.082 0.000 1.858 172 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 172 A C 2.336 179.906 177.584 -0.023 0.000 1.190 172 A CA 1.199 53.191 52.037 -0.074 0.000 0.617 172 A CB -0.664 18.267 19.000 -0.114 0.000 0.827 172 A HN 0.175 nan 8.150 nan 0.000 0.443 173 I N -0.838 119.737 120.570 0.009 0.000 2.226 173 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 173 I C 2.773 178.896 176.117 0.010 0.000 1.100 173 I CA 1.384 62.697 61.300 0.022 0.000 1.374 173 I CB -0.396 37.634 38.000 0.051 0.000 1.057 173 I HN 0.313 nan 8.210 nan 0.000 0.413 174 R N 0.941 121.445 120.500 0.007 0.000 2.081 174 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 174 R C 2.442 178.743 176.300 0.001 0.000 1.131 174 R CA 1.443 57.547 56.100 0.005 0.000 0.960 174 R CB -0.562 29.740 30.300 0.004 0.000 0.856 174 R HN 0.346 nan 8.270 nan 0.000 0.436 175 A N 0.677 123.494 122.820 -0.005 0.000 2.084 175 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 175 A C 2.202 179.785 177.584 -0.002 0.000 1.161 175 A CA 1.473 53.509 52.037 -0.003 0.000 0.653 175 A CB -0.244 18.752 19.000 -0.007 0.000 0.802 175 A HN 0.141 nan 8.150 nan 0.000 0.457 176 V N -0.426 119.484 119.914 -0.007 0.000 2.581 176 V HA 0.070 4.190 4.120 -0.000 0.000 0.240 176 V C 1.533 177.625 176.094 -0.004 0.000 1.054 176 V CA 0.295 62.589 62.300 -0.010 0.000 1.076 176 V CB -0.775 31.036 31.823 -0.020 0.000 0.748 176 V HN 0.459 nan 8.190 nan 0.000 0.474 177 L N 0.000 121.223 121.223 -0.000 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.842 54.840 0.003 0.000 0.813 177 L CB 0.000 42.063 42.059 0.007 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502