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 2ib5_1_G DATA FIRST_RESID 5 DATA SEQUENCE ISDNVRIKLY XEGTVNNHHF XCEAEGEGKP YEGTQXENIK VTKGGPLPFS DATA SEQUENCE FDILTPNCXX XSVAITKYTS GIPDYFKQSF PEGFTWERTT IYEDGAYLTT DATA SEQUENCE QQETKLDGNC LVYNIKILGC NFPPNGPVXQ KKTQGWEPCC EXRYTRDGVL DATA SEQUENCE CGQTLXALKC ADGNHLTCHL RTTYRSKKAA KALQXPPFHF SDHRPEIVKV DATA SEQUENCE SENGTLFEQH ESSVARYCQT CPSKLGHN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.214 176.117 0.161 0.000 1.063 5 I CA 0.000 61.306 61.300 0.010 0.000 1.566 5 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 6 S N 3.490 119.240 115.700 0.084 0.000 2.608 6 S HA 0.244 4.715 4.470 0.001 0.000 0.261 6 S C 0.426 175.166 174.600 0.234 0.000 1.314 6 S CA -0.226 58.052 58.200 0.130 0.000 0.992 6 S CB 1.029 64.257 63.200 0.046 0.000 0.935 6 S HN 0.646 nan 8.310 nan 0.000 0.564 7 D N 1.036 121.551 120.400 0.192 0.000 2.219 7 D HA 0.000 4.641 4.640 0.001 0.000 0.205 7 D C 0.313 176.702 176.300 0.149 0.000 0.970 7 D CA 1.180 55.313 54.000 0.223 0.000 0.851 7 D CB -0.320 40.540 40.800 0.100 0.000 0.943 7 D HN 0.754 nan 8.370 nan 0.000 0.488 8 N N 0.019 118.769 118.700 0.084 0.000 2.310 8 N HA 0.325 5.066 4.740 0.001 0.000 0.292 8 N C -0.663 174.857 175.510 0.016 0.000 1.049 8 N CA -0.668 52.410 53.050 0.047 0.000 0.849 8 N CB 2.472 40.979 38.487 0.033 0.000 1.532 8 N HN -0.086 nan 8.380 nan 0.000 0.479 9 V N -0.630 119.282 119.914 -0.004 0.000 3.102 9 V HA 0.721 4.841 4.120 0.001 0.000 0.312 9 V C -0.191 175.874 176.094 -0.048 0.000 1.135 9 V CA -1.168 61.109 62.300 -0.037 0.000 1.022 9 V CB 1.874 33.658 31.823 -0.065 0.000 1.056 9 V HN 0.610 nan 8.190 nan 0.000 0.436 10 R N 1.078 121.535 120.500 -0.070 0.000 2.674 10 R HA 0.812 5.152 4.340 0.001 0.000 0.266 10 R C -1.080 175.142 176.300 -0.130 0.000 1.016 10 R CA -0.702 55.349 56.100 -0.082 0.000 1.062 10 R CB 1.796 32.052 30.300 -0.073 0.000 1.142 10 R HN 0.721 nan 8.270 nan 0.000 0.517 11 I N 1.208 121.688 120.570 -0.150 0.000 2.533 11 I HA 0.352 4.523 4.170 0.001 0.000 0.290 11 I C -0.677 175.295 176.117 -0.241 0.000 1.056 11 I CA -0.741 60.408 61.300 -0.251 0.000 1.057 11 I CB 2.115 39.984 38.000 -0.219 0.000 1.240 11 I HN 0.330 nan 8.210 nan 0.000 0.423 12 K N 6.843 127.055 120.400 -0.314 0.000 2.426 12 K HA 0.658 4.979 4.320 0.001 0.000 0.254 12 K C -1.438 174.959 176.600 -0.338 0.000 0.936 12 K CA -0.610 55.505 56.287 -0.286 0.000 0.801 12 K CB 3.093 35.477 32.500 -0.195 0.000 1.139 12 K HN 0.465 nan 8.250 nan 0.000 0.424 13 L N 3.371 124.381 121.223 -0.355 0.000 2.381 13 L HA 0.587 4.927 4.340 0.001 0.000 0.268 13 L C -1.640 175.009 176.870 -0.369 0.000 0.997 13 L CA -0.571 54.158 54.840 -0.186 0.000 0.818 13 L CB 1.080 43.168 42.059 0.049 0.000 1.310 13 L HN 0.616 nan 8.230 nan 0.000 0.416 17 G N 0.731 109.106 108.800 -0.709 0.000 2.559 17 G HA2 0.570 4.530 3.960 0.001 0.000 0.291 17 G HA3 0.570 4.530 3.960 0.001 0.000 0.291 17 G C -1.542 172.951 174.900 -0.678 0.000 1.424 17 G CA -0.011 44.696 45.100 -0.655 0.000 0.786 17 G HN 0.323 nan 8.290 nan 0.000 0.485 18 T N -0.927 113.536 114.554 -0.151 0.000 3.011 18 T HA 0.578 4.929 4.350 0.001 0.000 0.303 18 T C -1.496 173.338 174.700 0.225 0.000 0.997 18 T CA -0.355 61.815 62.100 0.117 0.000 1.007 18 T CB 1.390 70.325 68.868 0.112 0.000 1.017 18 T HN 0.832 nan 8.240 nan 0.000 0.443 19 V N 6.348 126.469 119.914 0.345 0.000 2.483 19 V HA 0.515 4.636 4.120 0.001 0.000 0.297 19 V C 0.697 176.870 176.094 0.133 0.000 1.027 19 V CA -0.876 61.497 62.300 0.121 0.000 0.855 19 V CB 1.471 33.097 31.823 -0.329 0.000 0.995 19 V HN 1.140 nan 8.190 nan 0.000 0.424 20 N N 4.630 123.413 118.700 0.139 0.000 2.721 20 N HA -0.262 4.479 4.740 0.001 0.000 0.249 20 N C 0.899 176.514 175.510 0.175 0.000 1.072 20 N CA 0.949 54.092 53.050 0.155 0.000 0.710 20 N CB -0.647 37.918 38.487 0.130 0.000 0.993 20 N HN 1.035 nan 8.380 nan 0.000 0.547 21 N N -0.939 117.864 118.700 0.172 0.000 2.909 21 N HA -0.251 4.490 4.740 0.001 0.000 0.242 21 N C -0.722 174.914 175.510 0.211 0.000 0.975 21 N CA 0.698 53.840 53.050 0.155 0.000 0.921 21 N CB -0.761 37.797 38.487 0.118 0.000 1.112 21 N HN 0.524 nan 8.380 nan 0.000 0.581 22 H N 0.771 119.977 119.070 0.226 0.000 2.556 22 H HA 0.196 4.753 4.556 0.001 0.000 0.310 22 H C -0.804 174.769 175.328 0.408 0.000 1.057 22 H CA -0.043 56.185 56.048 0.301 0.000 1.264 22 H CB 0.624 30.596 29.762 0.349 0.000 1.404 22 H HN 0.290 nan 8.280 nan 0.000 0.462 23 H N 5.874 124.828 119.070 -0.194 0.000 2.525 23 H HA 0.358 4.915 4.556 0.001 0.000 0.339 23 H C -0.972 174.352 175.328 -0.005 0.000 1.109 23 H CA -0.111 55.868 56.048 -0.114 0.000 1.352 23 H CB 0.158 29.835 29.762 -0.143 0.000 1.461 23 H HN 0.541 nan 8.280 nan 0.000 0.533 27 E N 0.425 120.690 120.200 0.108 0.000 2.340 27 E HA 0.779 5.129 4.350 0.001 0.000 0.273 27 E C -0.841 175.753 176.600 -0.010 0.000 0.891 27 E CA -0.493 55.903 56.400 -0.007 0.000 0.757 27 E CB 2.475 32.162 29.700 -0.022 0.000 1.231 27 E HN 0.957 nan 8.360 nan 0.000 0.439 28 A N 2.051 124.818 122.820 -0.089 0.000 2.572 28 A HA 0.629 4.950 4.320 0.001 0.000 0.295 28 A C -1.454 176.065 177.584 -0.108 0.000 1.072 28 A CA -0.600 51.411 52.037 -0.044 0.000 0.691 28 A CB 2.019 21.043 19.000 0.039 0.000 1.291 28 A HN 0.603 nan 8.150 nan 0.000 0.404 29 E N 0.192 120.348 120.200 -0.072 0.000 2.272 29 E HA 0.648 4.999 4.350 0.001 0.000 0.269 29 E C -0.048 176.513 176.600 -0.065 0.000 0.877 29 E CA -0.237 56.110 56.400 -0.088 0.000 0.755 29 E CB 2.110 31.767 29.700 -0.073 0.000 1.192 29 E HN 1.191 nan 8.360 nan 0.000 0.422 30 G N 2.450 111.203 108.800 -0.079 0.000 2.731 30 G HA2 0.586 4.546 3.960 0.001 0.000 0.309 30 G HA3 0.586 4.546 3.960 0.001 0.000 0.309 30 G C -1.465 173.395 174.900 -0.067 0.000 1.273 30 G CA -0.658 44.402 45.100 -0.066 0.000 0.798 30 G HN 0.545 nan 8.290 nan 0.000 0.509 31 E N -2.025 118.141 120.200 -0.057 0.000 2.407 31 E HA 0.721 5.071 4.350 0.001 0.000 0.279 31 E C -0.410 176.176 176.600 -0.024 0.000 1.012 31 E CA -0.464 55.911 56.400 -0.041 0.000 0.800 31 E CB 1.402 31.083 29.700 -0.031 0.000 1.276 31 E HN 1.481 nan 8.360 nan 0.000 0.452 32 G N 0.386 109.183 108.800 -0.006 0.000 2.623 32 G HA2 0.552 4.512 3.960 0.001 0.000 0.290 32 G HA3 0.552 4.512 3.960 0.001 0.000 0.290 32 G C -1.511 173.409 174.900 0.033 0.000 1.437 32 G CA -1.173 43.937 45.100 0.018 0.000 0.798 32 G HN 0.360 nan 8.290 nan 0.000 0.488 33 K N 1.941 122.372 120.400 0.052 0.000 2.478 33 K HA 0.292 4.612 4.320 0.001 0.000 0.236 33 K C -1.942 174.702 176.600 0.073 0.000 1.021 33 K CA -1.707 54.628 56.287 0.080 0.000 1.010 33 K CB 2.659 35.214 32.500 0.091 0.000 1.331 33 K HN 0.079 nan 8.250 nan 0.000 0.470 34 P HA -0.232 nan 4.420 nan 0.000 0.219 34 P C 0.442 177.628 177.300 -0.190 0.000 1.158 34 P CA 1.637 64.666 63.100 -0.119 0.000 0.895 34 P CB 0.072 31.614 31.700 -0.264 0.000 0.792 35 Y N -1.215 119.135 120.300 0.085 0.000 2.519 35 Y HA 0.008 4.559 4.550 0.001 0.000 0.287 35 Y C 2.242 178.186 175.900 0.073 0.000 1.128 35 Y CA 0.549 58.700 58.100 0.085 0.000 1.282 35 Y CB -0.520 37.981 38.460 0.068 0.000 1.027 35 Y HN -0.019 nan 8.280 nan 0.000 0.551 36 E N -0.587 119.722 120.200 0.183 0.000 2.318 36 E HA 0.076 4.427 4.350 0.001 0.000 0.193 36 E C 1.766 178.419 176.600 0.088 0.000 0.998 36 E CA 0.857 57.330 56.400 0.123 0.000 0.859 36 E CB -0.073 29.690 29.700 0.105 0.000 0.812 36 E HN 0.468 nan 8.360 nan 0.000 0.492 37 G N 2.361 111.207 108.800 0.078 0.000 2.143 37 G HA2 -0.265 3.695 3.960 0.001 0.000 0.248 37 G HA3 -0.265 3.695 3.960 0.001 0.000 0.248 37 G C 0.427 175.366 174.900 0.065 0.000 0.991 37 G CA 0.868 46.005 45.100 0.062 0.000 0.689 37 G HN 0.350 nan 8.290 nan 0.000 0.522 38 T N -2.162 112.434 114.554 0.069 0.000 2.856 38 T HA 0.792 5.142 4.350 0.001 0.000 0.283 38 T C -0.405 174.332 174.700 0.063 0.000 1.008 38 T CA 0.216 62.360 62.100 0.074 0.000 0.997 38 T CB 2.492 71.409 68.868 0.080 0.000 0.992 38 T HN 1.217 nan 8.240 nan 0.000 0.454 42 N N 2.362 121.071 118.700 0.014 0.000 2.589 42 N HA 0.355 5.095 4.740 0.001 0.000 0.232 42 N C -1.202 174.337 175.510 0.048 0.000 1.015 42 N CA -0.206 52.860 53.050 0.026 0.000 0.931 42 N CB 0.464 38.950 38.487 -0.002 0.000 1.150 42 N HN 0.308 nan 8.380 nan 0.000 0.512 43 I N 1.803 122.434 120.570 0.101 0.000 2.312 43 I HA 0.232 4.403 4.170 0.001 0.000 0.291 43 I C 0.296 176.490 176.117 0.129 0.000 1.031 43 I CA -0.771 60.619 61.300 0.149 0.000 1.293 43 I CB 0.863 39.034 38.000 0.285 0.000 1.403 43 I HN 0.187 nan 8.210 nan 0.000 0.484 44 K N 6.070 126.534 120.400 0.107 0.000 2.206 44 K HA 0.429 4.749 4.320 0.001 0.000 0.264 44 K C -1.045 175.640 176.600 0.141 0.000 0.967 44 K CA -0.515 55.823 56.287 0.084 0.000 0.844 44 K CB 1.538 34.060 32.500 0.037 0.000 1.099 44 K HN 0.362 nan 8.250 nan 0.000 0.441 45 V N 5.531 125.534 119.914 0.148 0.000 2.356 45 V HA 0.064 4.185 4.120 0.001 0.000 0.258 45 V C 1.201 177.368 176.094 0.122 0.000 1.065 45 V CA 0.200 62.607 62.300 0.179 0.000 0.935 45 V CB 0.124 32.052 31.823 0.174 0.000 1.061 45 V HN 1.076 nan 8.190 nan 0.000 0.484 46 T N 1.340 115.970 114.554 0.126 0.000 3.023 46 T HA 0.083 4.433 4.350 0.001 0.000 0.266 46 T C 0.612 175.363 174.700 0.085 0.000 1.093 46 T CA 0.472 62.627 62.100 0.092 0.000 1.129 46 T CB 0.365 69.288 68.868 0.092 0.000 0.899 46 T HN 0.477 nan 8.240 nan 0.000 0.491 47 K N -0.397 120.065 120.400 0.104 0.000 2.543 47 K HA 0.475 4.795 4.320 0.001 0.000 0.255 47 K C 0.035 176.715 176.600 0.134 0.000 0.934 47 K CA -0.114 56.224 56.287 0.085 0.000 0.810 47 K CB 1.492 34.015 32.500 0.040 0.000 1.315 47 K HN 0.211 nan 8.250 nan 0.000 0.433 48 G N 1.472 110.353 108.800 0.136 0.000 2.137 48 G HA2 -0.185 3.775 3.960 0.001 0.000 0.237 48 G HA3 -0.185 3.775 3.960 0.001 0.000 0.237 48 G C 0.078 175.137 174.900 0.265 0.000 1.002 48 G CA -0.012 45.237 45.100 0.249 0.000 0.702 48 G HN 0.841 nan 8.290 nan 0.000 0.515 49 G N -0.410 108.467 108.800 0.128 0.000 2.441 49 G HA2 0.746 4.707 3.960 0.001 0.000 0.334 49 G HA3 0.746 4.707 3.960 0.001 0.000 0.334 49 G C -1.941 172.971 174.900 0.021 0.000 1.161 49 G CA -1.102 44.025 45.100 0.045 0.000 0.935 49 G HN 0.210 nan 8.290 nan 0.000 0.488 50 P HA 0.187 nan 4.420 nan 0.000 0.268 50 P C 0.067 177.267 177.300 -0.167 0.000 1.204 50 P CA -0.260 62.800 63.100 -0.067 0.000 0.768 50 P CB 0.641 32.303 31.700 -0.064 0.000 0.842 51 L N 5.489 126.531 121.223 -0.302 0.000 2.485 51 L HA 0.085 4.425 4.340 0.001 0.000 0.275 51 L C -0.972 175.497 176.870 -0.668 0.000 1.207 51 L CA -1.123 53.284 54.840 -0.721 0.000 0.855 51 L CB 0.046 41.385 42.059 -1.201 0.000 1.114 51 L HN 0.395 nan 8.230 nan 0.000 0.485 52 P HA 0.010 nan 4.420 nan 0.000 0.256 52 P C -0.734 176.457 177.300 -0.182 0.000 1.335 52 P CA 0.414 63.308 63.100 -0.342 0.000 0.808 52 P CB -0.253 31.303 31.700 -0.240 0.000 1.305 53 F N -3.610 116.192 119.950 -0.247 0.000 2.686 53 F HA 0.593 5.121 4.527 0.001 0.000 0.311 53 F C -0.285 175.394 175.800 -0.201 0.000 1.128 53 F CA -1.998 55.858 58.000 -0.241 0.000 0.946 53 F CB 0.411 39.198 39.000 -0.355 0.000 1.336 53 F HN -0.393 nan 8.300 nan 0.000 0.457 54 S N 1.274 117.031 115.700 0.096 0.000 2.537 54 S HA 0.060 4.530 4.470 0.001 0.000 0.286 54 S C 0.706 175.349 174.600 0.071 0.000 1.299 54 S CA -0.325 57.901 58.200 0.044 0.000 1.067 54 S CB -0.210 62.992 63.200 0.003 0.000 0.864 54 S HN 0.675 nan 8.310 nan 0.000 0.494 55 F N 4.308 124.150 119.950 -0.181 0.000 2.333 55 F HA -0.074 4.453 4.527 0.001 0.000 0.300 55 F C 1.663 177.374 175.800 -0.148 0.000 1.083 55 F CA 1.509 59.304 58.000 -0.342 0.000 1.395 55 F CB -0.120 38.304 39.000 -0.961 0.000 1.056 55 F HN 0.660 nan 8.300 nan 0.000 0.529 56 D N 0.987 121.393 120.400 0.010 0.000 2.190 56 D HA -0.245 4.395 4.640 0.001 0.000 0.200 56 D C 2.298 178.767 176.300 0.281 0.000 0.992 56 D CA 1.995 56.059 54.000 0.108 0.000 0.854 56 D CB -0.558 40.187 40.800 -0.092 0.000 0.936 56 D HN 0.587 nan 8.370 nan 0.000 0.462 57 I N -2.267 118.379 120.570 0.127 0.000 3.001 57 I HA -0.093 4.077 4.170 0.001 0.000 0.268 57 I C 1.834 177.988 176.117 0.062 0.000 1.267 57 I CA 0.780 62.217 61.300 0.230 0.000 1.472 57 I CB -0.236 37.762 38.000 -0.002 0.000 1.089 57 I HN -0.085 nan 8.210 nan 0.000 0.468 58 L N 0.355 121.443 121.223 -0.226 0.000 2.354 58 L HA 0.040 4.381 4.340 0.001 0.000 0.212 58 L C 2.509 179.210 176.870 -0.282 0.000 1.091 58 L CA 0.474 55.114 54.840 -0.335 0.000 0.828 58 L CB -0.703 40.928 42.059 -0.714 0.000 0.973 58 L HN 0.163 nan 8.230 nan 0.000 0.461 59 T N 1.451 115.844 114.554 -0.268 0.000 2.620 59 T HA -0.144 4.206 4.350 0.001 0.000 0.267 59 T C -0.537 174.141 174.700 -0.036 0.000 1.044 59 T CA 2.102 64.181 62.100 -0.036 0.000 1.161 59 T CB -1.126 67.859 68.868 0.196 0.000 0.862 59 T HN 0.288 nan 8.240 nan 0.000 0.438 60 P HA 0.016 nan 4.420 nan 0.000 0.234 60 P C 0.682 177.923 177.300 -0.097 0.000 1.167 60 P CA 0.841 63.805 63.100 -0.228 0.000 0.763 60 P CB -0.063 31.369 31.700 -0.446 0.000 0.835 61 N N -0.993 117.726 118.700 0.031 0.000 2.373 61 N HA 0.023 4.763 4.740 0.001 0.000 0.181 61 N C 0.833 176.471 175.510 0.214 0.000 1.082 61 N CA 0.136 53.314 53.050 0.214 0.000 0.885 61 N CB -0.042 38.557 38.487 0.186 0.000 0.977 61 N HN 0.204 nan 8.380 nan 0.000 0.462 67 V N 0.336 120.084 119.914 -0.278 0.000 3.444 67 V HA 0.331 4.452 4.120 0.001 0.000 0.271 67 V C 2.110 177.911 176.094 -0.489 0.000 1.188 67 V CA 1.481 63.431 62.300 -0.584 0.000 1.168 67 V CB -0.897 30.124 31.823 -1.336 0.000 0.810 67 V HN 0.720 nan 8.190 nan 0.000 0.500 68 A N 0.437 123.264 122.820 0.011 0.000 2.119 68 A HA 0.340 4.660 4.320 0.001 0.000 0.216 68 A C 1.251 178.917 177.584 0.137 0.000 1.152 68 A CA 0.557 52.750 52.037 0.260 0.000 0.708 68 A CB -0.415 18.983 19.000 0.665 0.000 0.805 68 A HN 0.594 nan 8.150 nan 0.000 0.460 69 I N 1.590 122.210 120.570 0.084 0.000 2.276 69 I HA 0.263 4.434 4.170 0.001 0.000 0.290 69 I C -0.755 175.391 176.117 0.048 0.000 1.109 69 I CA 0.173 61.507 61.300 0.056 0.000 1.229 69 I CB 0.626 38.673 38.000 0.079 0.000 1.452 69 I HN -0.035 nan 8.210 nan 0.000 0.497 70 T N 4.271 118.866 114.554 0.068 0.000 3.097 70 T HA 0.148 4.499 4.350 0.001 0.000 0.332 70 T C -0.534 174.248 174.700 0.137 0.000 1.269 70 T CA -0.874 61.286 62.100 0.100 0.000 1.076 70 T CB 2.159 71.118 68.868 0.152 0.000 1.209 70 T HN 0.395 nan 8.240 nan 0.000 0.474 71 K N 2.812 123.256 120.400 0.073 0.000 2.262 71 K HA 0.264 4.585 4.320 0.001 0.000 0.288 71 K C -1.109 175.517 176.600 0.044 0.000 1.090 71 K CA -0.307 56.033 56.287 0.088 0.000 0.918 71 K CB 0.067 32.598 32.500 0.051 0.000 1.139 71 K HN 0.511 nan 8.250 nan 0.000 0.462 72 Y N 3.115 123.422 120.300 0.012 0.000 2.404 72 Y HA 0.048 4.598 4.550 0.001 0.000 0.344 72 Y C 0.940 176.825 175.900 -0.025 0.000 0.995 72 Y CA 0.194 58.278 58.100 -0.027 0.000 1.201 72 Y CB 0.900 39.341 38.460 -0.032 0.000 1.151 72 Y HN 0.626 nan 8.280 nan 0.000 0.517 73 T N -1.384 113.130 114.554 -0.068 0.000 2.922 73 T HA 0.403 4.753 4.350 0.001 0.000 0.281 73 T C 0.609 175.276 174.700 -0.054 0.000 1.005 73 T CA -0.356 61.726 62.100 -0.030 0.000 0.982 73 T CB 1.224 70.067 68.868 -0.043 0.000 1.158 73 T HN 0.537 nan 8.240 nan 0.000 0.566 74 S N -0.484 115.225 115.700 0.014 0.000 3.473 74 S HA -0.134 4.336 4.470 0.001 0.000 0.339 74 S C 1.357 176.017 174.600 0.100 0.000 1.148 74 S CA 1.424 59.674 58.200 0.083 0.000 0.969 74 S CB -2.052 61.235 63.200 0.146 0.000 0.936 74 S HN 2.322 nan 8.310 nan 0.000 0.530 75 G N -0.019 108.822 108.800 0.068 0.000 2.168 75 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 75 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 75 G C 0.050 174.984 174.900 0.057 0.000 0.997 75 G CA 0.326 45.471 45.100 0.075 0.000 0.708 75 G HN 0.795 nan 8.290 nan 0.000 0.520 76 I N 2.829 123.400 120.570 0.002 0.000 2.517 76 I HA 0.171 4.341 4.170 0.001 0.000 0.285 76 I C -1.153 174.977 176.117 0.021 0.000 1.106 76 I CA -1.749 59.515 61.300 -0.060 0.000 1.402 76 I CB 0.577 38.387 38.000 -0.316 0.000 1.399 76 I HN -0.028 nan 8.210 nan 0.000 0.535 77 P HA -0.079 nan 4.420 nan 0.000 0.264 77 P C -0.707 176.410 177.300 -0.306 0.000 1.183 77 P CA 0.024 63.059 63.100 -0.107 0.000 0.763 77 P CB 0.669 32.329 31.700 -0.068 0.000 0.807 78 D N 2.292 122.418 120.400 -0.457 0.000 2.456 78 D HA 0.020 4.661 4.640 0.001 0.000 0.219 78 D C 0.912 176.896 176.300 -0.527 0.000 1.126 78 D CA -0.582 52.902 54.000 -0.860 0.000 0.890 78 D CB -0.127 40.263 40.800 -0.683 0.000 1.025 78 D HN 0.322 nan 8.370 nan 0.000 0.511 79 Y N 3.755 123.621 120.300 -0.724 0.000 2.207 79 Y HA -0.265 4.285 4.550 0.001 0.000 0.287 79 Y C 1.120 176.512 175.900 -0.847 0.000 1.156 79 Y CA 1.758 59.401 58.100 -0.762 0.000 1.182 79 Y CB -0.012 37.874 38.460 -0.957 0.000 0.979 79 Y HN 0.360 nan 8.280 nan 0.000 0.521 80 F N -0.005 119.666 119.950 -0.466 0.000 2.118 80 F HA -0.069 4.458 4.527 0.001 0.000 0.293 80 F C 2.275 177.826 175.800 -0.414 0.000 1.102 80 F CA 1.341 58.988 58.000 -0.590 0.000 1.247 80 F CB -0.563 38.115 39.000 -0.536 0.000 1.017 80 F HN -0.250 nan 8.300 nan 0.000 0.475 81 K N 0.271 120.643 120.400 -0.048 0.000 2.147 81 K HA -0.180 4.140 4.320 0.001 0.000 0.205 81 K C 1.930 178.532 176.600 0.003 0.000 1.049 81 K CA 1.244 57.596 56.287 0.108 0.000 0.936 81 K CB -0.343 32.202 32.500 0.075 0.000 0.722 81 K HN 0.412 nan 8.250 nan 0.000 0.446 82 Q N 0.107 119.807 119.800 -0.167 0.000 2.291 82 Q HA -0.056 4.285 4.340 0.001 0.000 0.205 82 Q C 1.748 177.621 176.000 -0.213 0.000 0.970 82 Q CA 0.994 56.699 55.803 -0.164 0.000 0.876 82 Q CB 0.132 28.733 28.738 -0.228 0.000 0.935 82 Q HN 0.174 nan 8.270 nan 0.000 0.455 83 S N 0.068 115.545 115.700 -0.372 0.000 2.515 83 S HA 0.015 4.486 4.470 0.001 0.000 0.231 83 S C 0.263 174.698 174.600 -0.275 0.000 0.987 83 S CA 0.317 58.297 58.200 -0.367 0.000 0.936 83 S CB -0.021 62.948 63.200 -0.385 0.000 0.766 83 S HN 0.184 nan 8.310 nan 0.000 0.528 84 F N 2.136 122.119 119.950 0.054 0.000 2.380 84 F HA 0.244 4.772 4.527 0.001 0.000 0.325 84 F C -0.879 174.936 175.800 0.025 0.000 1.136 84 F CA -2.206 55.825 58.000 0.052 0.000 1.171 84 F CB 0.374 39.413 39.000 0.064 0.000 1.230 84 F HN -0.077 nan 8.300 nan 0.000 0.554 85 P HA -0.068 nan 4.420 nan 0.000 0.229 85 P C 0.654 178.098 177.300 0.241 0.000 1.160 85 P CA 1.001 64.264 63.100 0.272 0.000 0.777 85 P CB 0.234 32.015 31.700 0.135 0.000 0.814 86 E N 0.667 120.946 120.200 0.132 0.000 2.086 86 E HA 0.015 4.366 4.350 0.001 0.000 0.200 86 E C 1.491 178.136 176.600 0.074 0.000 1.012 86 E CA 1.756 58.199 56.400 0.073 0.000 0.812 86 E CB -0.972 28.740 29.700 0.019 0.000 0.743 86 E HN 0.408 nan 8.360 nan 0.000 0.453 87 G N -0.947 107.866 108.800 0.022 0.000 2.548 87 G HA2 0.040 4.000 3.960 0.001 0.000 0.208 87 G HA3 0.040 4.000 3.960 0.001 0.000 0.208 87 G C -0.480 174.403 174.900 -0.028 0.000 1.308 87 G CA -0.463 44.585 45.100 -0.087 0.000 0.924 87 G HN 0.495 nan 8.290 nan 0.000 0.540 88 F N -2.756 117.198 119.950 0.006 0.000 2.877 88 F HA 0.884 5.411 4.527 0.001 0.000 0.319 88 F C -0.098 175.789 175.800 0.145 0.000 1.174 88 F CA -0.166 57.870 58.000 0.060 0.000 0.903 88 F CB 1.152 40.197 39.000 0.075 0.000 1.357 88 F HN 1.493 nan 8.300 nan 0.000 0.472 89 T N -1.501 113.343 114.554 0.483 0.000 2.901 89 T HA 0.792 5.143 4.350 0.001 0.000 0.293 89 T C -1.674 173.353 174.700 0.545 0.000 1.084 89 T CA -0.602 61.683 62.100 0.308 0.000 1.008 89 T CB 2.482 71.415 68.868 0.109 0.000 1.170 89 T HN 1.433 nan 8.240 nan 0.000 0.509 90 W N 0.746 122.196 121.300 0.251 0.000 3.167 90 W HA 0.710 5.371 4.660 0.001 0.000 0.324 90 W C -1.460 175.065 176.519 0.010 0.000 1.230 90 W CA -0.976 56.454 57.345 0.141 0.000 1.184 90 W CB 1.063 30.645 29.460 0.204 0.000 1.414 90 W HN 1.051 nan 8.180 nan 0.000 0.551 91 E N 2.290 122.641 120.200 0.252 0.000 2.293 91 E HA 0.775 5.126 4.350 0.001 0.000 0.270 91 E C -1.427 175.274 176.600 0.169 0.000 0.879 91 E CA -1.098 55.370 56.400 0.114 0.000 0.756 91 E CB 3.607 33.322 29.700 0.025 0.000 1.208 91 E HN 0.568 nan 8.360 nan 0.000 0.428 92 R N 1.333 121.938 120.500 0.174 0.000 2.680 92 R HA 0.416 4.757 4.340 0.001 0.000 0.269 92 R C -1.630 174.721 176.300 0.085 0.000 1.026 92 R CA -0.409 55.761 56.100 0.117 0.000 0.889 92 R CB 2.653 33.069 30.300 0.195 0.000 1.241 92 R HN 0.648 nan 8.270 nan 0.000 0.463 93 T N 1.890 116.463 114.554 0.032 0.000 2.848 93 T HA 0.392 4.743 4.350 0.001 0.000 0.285 93 T C -1.101 173.604 174.700 0.009 0.000 0.995 93 T CA -0.357 61.775 62.100 0.054 0.000 0.970 93 T CB 1.781 70.684 68.868 0.059 0.000 0.976 93 T HN 0.485 nan 8.240 nan 0.000 0.441 94 T N 3.628 118.208 114.554 0.043 0.000 2.779 94 T HA 0.570 4.921 4.350 0.001 0.000 0.280 94 T C -0.330 174.313 174.700 -0.094 0.000 0.987 94 T CA -0.464 61.607 62.100 -0.049 0.000 0.966 94 T CB 0.373 69.237 68.868 -0.007 0.000 0.933 94 T HN 0.308 nan 8.240 nan 0.000 0.442 95 I N 3.813 124.243 120.570 -0.234 0.000 2.330 95 I HA 0.343 4.514 4.170 0.001 0.000 0.289 95 I C -0.533 175.362 176.117 -0.369 0.000 1.001 95 I CA -0.661 60.410 61.300 -0.382 0.000 1.193 95 I CB 0.505 38.317 38.000 -0.313 0.000 1.345 95 I HN 0.541 nan 8.210 nan 0.000 0.461 96 Y N 3.938 124.029 120.300 -0.349 0.000 2.301 96 Y HA 0.146 4.696 4.550 0.001 0.000 0.325 96 Y C 1.715 177.500 175.900 -0.191 0.000 1.203 96 Y CA -0.427 57.556 58.100 -0.196 0.000 1.255 96 Y CB 0.887 39.217 38.460 -0.216 0.000 1.232 96 Y HN 0.687 nan 8.280 nan 0.000 0.501 97 E N -0.277 119.946 120.200 0.039 0.000 2.333 97 E HA -0.190 4.161 4.350 0.001 0.000 0.198 97 E C -0.002 176.602 176.600 0.006 0.000 1.007 97 E CA 1.434 57.841 56.400 0.011 0.000 0.845 97 E CB -0.181 29.538 29.700 0.032 0.000 0.766 97 E HN 0.713 nan 8.360 nan 0.000 0.507 98 D N -0.240 120.169 120.400 0.015 0.000 2.460 98 D HA 0.167 4.807 4.640 0.001 0.000 0.229 98 D C 1.091 177.359 176.300 -0.054 0.000 1.170 98 D CA 0.099 54.092 54.000 -0.011 0.000 0.827 98 D CB 0.384 41.185 40.800 0.002 0.000 0.973 98 D HN 0.311 nan 8.370 nan 0.000 0.496 99 G N -0.839 107.907 108.800 -0.090 0.000 2.175 99 G HA2 -0.134 3.826 3.960 0.001 0.000 0.244 99 G HA3 -0.134 3.826 3.960 0.001 0.000 0.244 99 G C 0.440 175.236 174.900 -0.175 0.000 0.982 99 G CA -0.054 44.995 45.100 -0.085 0.000 0.641 99 G HN 0.835 nan 8.290 nan 0.000 0.527 100 A N -0.369 122.214 122.820 -0.394 0.000 2.316 100 A HA 0.800 5.121 4.320 0.001 0.000 0.284 100 A C -0.559 176.676 177.584 -0.581 0.000 1.115 100 A CA -0.204 51.400 52.037 -0.721 0.000 0.812 100 A CB 0.618 18.532 19.000 -1.811 0.000 1.064 100 A HN 0.745 nan 8.150 nan 0.000 0.489 101 Y N 0.118 120.235 120.300 -0.305 0.000 2.462 101 Y HA 0.615 5.165 4.550 0.001 0.000 0.346 101 Y C -0.372 175.582 175.900 0.091 0.000 0.976 101 Y CA -0.602 57.476 58.100 -0.038 0.000 1.044 101 Y CB 2.280 40.728 38.460 -0.019 0.000 1.230 101 Y HN 0.652 nan 8.280 nan 0.000 0.455 102 L N 2.757 124.172 121.223 0.320 0.000 2.441 102 L HA 0.638 4.978 4.340 0.001 0.000 0.270 102 L C -1.157 175.846 176.870 0.222 0.000 0.973 102 L CA -0.141 54.891 54.840 0.320 0.000 0.842 102 L CB 1.517 43.831 42.059 0.424 0.000 1.239 102 L HN 0.655 nan 8.230 nan 0.000 0.406 103 T N 2.231 116.888 114.554 0.171 0.000 2.824 103 T HA 0.617 4.967 4.350 0.001 0.000 0.280 103 T C -0.491 174.261 174.700 0.086 0.000 0.995 103 T CA -0.343 61.826 62.100 0.115 0.000 1.009 103 T CB 1.626 70.541 68.868 0.079 0.000 0.955 103 T HN 0.558 nan 8.240 nan 0.000 0.452 104 T N 2.937 117.533 114.554 0.069 0.000 2.876 104 T HA 0.604 4.954 4.350 0.001 0.000 0.289 104 T C -0.965 173.656 174.700 -0.132 0.000 1.014 104 T CA -0.829 61.266 62.100 -0.009 0.000 0.986 104 T CB 1.940 70.845 68.868 0.063 0.000 1.021 104 T HN 0.462 nan 8.240 nan 0.000 0.458 105 Q N 2.192 121.848 119.800 -0.239 0.000 2.321 105 Q HA 0.547 4.887 4.340 0.001 0.000 0.270 105 Q C -1.408 174.311 176.000 -0.470 0.000 1.032 105 Q CA -0.588 55.041 55.803 -0.291 0.000 0.784 105 Q CB 1.585 30.231 28.738 -0.154 0.000 1.264 105 Q HN 0.568 nan 8.270 nan 0.000 0.448 106 Q N 2.586 121.965 119.800 -0.702 0.000 2.389 106 Q HA 0.435 4.776 4.340 0.001 0.000 0.277 106 Q C -1.585 174.147 176.000 -0.448 0.000 1.082 106 Q CA -0.455 54.898 55.803 -0.749 0.000 0.810 106 Q CB 2.216 30.031 28.738 -1.538 0.000 1.374 106 Q HN 0.895 nan 8.270 nan 0.000 0.422 107 E N 1.336 121.391 120.200 -0.243 0.000 2.210 107 E HA 0.508 4.858 4.350 0.001 0.000 0.266 107 E C -1.469 175.090 176.600 -0.069 0.000 0.883 107 E CA -0.343 55.985 56.400 -0.120 0.000 0.761 107 E CB 1.766 31.428 29.700 -0.063 0.000 1.156 107 E HN 0.479 nan 8.360 nan 0.000 0.412 108 T N 4.537 118.996 114.554 -0.158 0.000 2.812 108 T HA 0.426 4.777 4.350 0.001 0.000 0.282 108 T C -0.988 173.641 174.700 -0.118 0.000 0.990 108 T CA -0.817 61.199 62.100 -0.140 0.000 0.960 108 T CB 0.995 69.511 68.868 -0.587 0.000 0.948 108 T HN 0.481 nan 8.240 nan 0.000 0.438 109 K N 1.689 122.129 120.400 0.066 0.000 2.482 109 K HA 0.780 5.101 4.320 0.001 0.000 0.257 109 K C -1.727 174.939 176.600 0.110 0.000 0.969 109 K CA -1.193 55.157 56.287 0.104 0.000 0.842 109 K CB 1.748 34.283 32.500 0.058 0.000 1.359 109 K HN 0.333 nan 8.250 nan 0.000 0.441 110 L N 2.018 123.297 121.223 0.093 0.000 2.316 110 L HA 0.378 4.719 4.340 0.001 0.000 0.280 110 L C -1.478 175.367 176.870 -0.042 0.000 1.006 110 L CA -0.049 54.743 54.840 -0.081 0.000 0.836 110 L CB 1.163 43.019 42.059 -0.339 0.000 1.221 110 L HN 0.769 nan 8.230 nan 0.000 0.418 111 D N 4.394 124.764 120.400 -0.049 0.000 2.454 111 D HA 0.565 5.206 4.640 0.001 0.000 0.225 111 D C 0.813 177.087 176.300 -0.044 0.000 1.081 111 D CA 0.959 54.942 54.000 -0.028 0.000 0.864 111 D CB 1.098 41.890 40.800 -0.013 0.000 1.040 111 D HN 0.840 nan 8.370 nan 0.000 0.517 112 G N 4.998 113.775 108.800 -0.040 0.000 2.574 112 G HA2 -0.348 3.613 3.960 0.001 0.000 0.301 112 G HA3 -0.348 3.613 3.960 0.001 0.000 0.301 112 G C 0.706 175.567 174.900 -0.065 0.000 1.166 112 G CA 0.200 45.275 45.100 -0.040 0.000 0.971 112 G HN 0.567 nan 8.290 nan 0.000 0.542 113 N N 0.635 119.298 118.700 -0.062 0.000 2.275 113 N HA 0.290 5.030 4.740 0.001 0.000 0.236 113 N C -0.703 174.753 175.510 -0.089 0.000 1.154 113 N CA 0.618 53.624 53.050 -0.074 0.000 0.866 113 N CB -0.004 38.455 38.487 -0.047 0.000 1.093 113 N HN 0.718 nan 8.380 nan 0.000 0.515 114 C N 1.124 120.365 119.300 -0.099 0.000 2.369 114 C HA 0.547 5.007 4.460 0.001 0.000 0.322 114 C C -0.216 174.687 174.990 -0.145 0.000 1.258 114 C CA -0.843 58.107 59.018 -0.113 0.000 1.487 114 C CB -0.125 27.564 27.740 -0.086 0.000 2.165 114 C HN 0.206 nan 8.230 nan 0.000 0.483 115 L N 6.345 127.451 121.223 -0.195 0.000 2.281 115 L HA 0.499 4.840 4.340 0.001 0.000 0.285 115 L C -0.250 176.401 176.870 -0.365 0.000 1.074 115 L CA -0.200 54.502 54.840 -0.229 0.000 0.817 115 L CB 1.238 43.166 42.059 -0.218 0.000 1.168 115 L HN 0.446 nan 8.230 nan 0.000 0.434 116 V N 4.415 124.220 119.914 -0.182 0.000 2.417 116 V HA 0.359 4.479 4.120 0.001 0.000 0.291 116 V C -0.519 175.636 176.094 0.102 0.000 1.024 116 V CA -0.545 61.695 62.300 -0.100 0.000 0.861 116 V CB 1.136 32.986 31.823 0.045 0.000 0.985 116 V HN 0.442 nan 8.190 nan 0.000 0.436 117 Y N 3.260 123.609 120.300 0.082 0.000 2.352 117 Y HA 0.499 5.050 4.550 0.001 0.000 0.339 117 Y C 0.458 176.431 175.900 0.121 0.000 0.992 117 Y CA -1.045 57.100 58.100 0.076 0.000 1.100 117 Y CB 1.822 40.333 38.460 0.084 0.000 1.192 117 Y HN 0.516 nan 8.280 nan 0.000 0.458 118 N N 4.999 123.830 118.700 0.218 0.000 2.483 118 N HA 0.456 5.196 4.740 0.001 0.000 0.267 118 N C -1.282 174.241 175.510 0.023 0.000 0.998 118 N CA -0.322 52.812 53.050 0.141 0.000 0.918 118 N CB 1.971 40.497 38.487 0.065 0.000 1.215 118 N HN 0.589 nan 8.380 nan 0.000 0.500 119 I N 1.494 122.088 120.570 0.040 0.000 2.474 119 I HA 0.380 4.550 4.170 0.001 0.000 0.294 119 I C -0.008 176.087 176.117 -0.037 0.000 1.005 119 I CA -0.648 60.624 61.300 -0.047 0.000 1.113 119 I CB 1.839 39.842 38.000 0.004 0.000 1.289 119 I HN 0.029 nan 8.210 nan 0.000 0.436 120 K N 6.723 127.071 120.400 -0.087 0.000 2.345 120 K HA 0.741 5.062 4.320 0.001 0.000 0.255 120 K C -1.199 175.372 176.600 -0.049 0.000 0.934 120 K CA -0.564 55.685 56.287 -0.063 0.000 0.801 120 K CB 2.655 35.114 32.500 -0.068 0.000 1.137 120 K HN 0.478 nan 8.250 nan 0.000 0.424 121 I N 3.832 124.386 120.570 -0.026 0.000 2.582 121 I HA 0.400 4.570 4.170 0.001 0.000 0.292 121 I C -1.114 175.025 176.117 0.036 0.000 1.066 121 I CA -0.897 60.422 61.300 0.032 0.000 1.053 121 I CB 1.867 39.941 38.000 0.124 0.000 1.241 121 I HN 0.355 nan 8.210 nan 0.000 0.421 122 L N 5.101 126.368 121.223 0.074 0.000 2.404 122 L HA 0.693 5.034 4.340 0.001 0.000 0.272 122 L C -0.168 176.789 176.870 0.145 0.000 0.980 122 L CA -0.449 54.443 54.840 0.086 0.000 0.836 122 L CB 2.003 44.095 42.059 0.055 0.000 1.238 122 L HN 0.689 nan 8.230 nan 0.000 0.408 123 G N 1.589 110.495 108.800 0.177 0.000 2.482 123 G HA2 0.724 4.684 3.960 0.001 0.000 0.317 123 G HA3 0.724 4.684 3.960 0.001 0.000 0.317 123 G C -0.929 174.140 174.900 0.283 0.000 1.241 123 G CA -0.544 44.726 45.100 0.284 0.000 0.967 123 G HN 0.814 nan 8.290 nan 0.000 0.482 124 C N 0.220 119.713 119.300 0.321 0.000 3.288 124 C HA 0.755 5.216 4.460 0.001 0.000 0.318 124 C C 0.227 175.313 174.990 0.160 0.000 1.356 124 C CA -1.054 58.103 59.018 0.231 0.000 1.359 124 C CB 1.320 29.139 27.740 0.131 0.000 1.688 124 C HN 0.857 nan 8.230 nan 0.000 0.467 125 N N -0.920 117.862 118.700 0.136 0.000 2.741 125 N HA -0.174 4.567 4.740 0.001 0.000 0.251 125 N C -0.749 174.752 175.510 -0.015 0.000 1.112 125 N CA 1.131 54.221 53.050 0.066 0.000 0.750 125 N CB -1.682 36.848 38.487 0.073 0.000 1.119 125 N HN 0.814 nan 8.380 nan 0.000 0.561 126 F N 2.038 121.974 119.950 -0.022 0.000 2.504 126 F HA 0.214 4.741 4.527 0.001 0.000 0.369 126 F C -1.208 174.568 175.800 -0.041 0.000 1.082 126 F CA -1.523 56.429 58.000 -0.081 0.000 1.216 126 F CB 0.362 39.265 39.000 -0.161 0.000 1.108 126 F HN -0.092 nan 8.300 nan 0.000 0.554 127 P HA 0.023 nan 4.420 nan 0.000 0.271 127 P C -2.091 175.257 177.300 0.079 0.000 1.226 127 P CA -1.203 61.936 63.100 0.065 0.000 0.765 127 P CB 0.729 32.447 31.700 0.031 0.000 0.835 128 P HA -0.155 nan 4.420 nan 0.000 0.219 128 P C 0.630 177.955 177.300 0.042 0.000 1.146 128 P CA 1.334 64.469 63.100 0.058 0.000 0.808 128 P CB 0.168 31.900 31.700 0.053 0.000 0.779 129 N N -0.309 118.412 118.700 0.035 0.000 2.270 129 N HA 0.078 4.818 4.740 0.001 0.000 0.198 129 N C 1.176 176.699 175.510 0.022 0.000 1.117 129 N CA 0.210 53.274 53.050 0.025 0.000 0.845 129 N CB 0.263 38.763 38.487 0.021 0.000 0.980 129 N HN 0.147 nan 8.380 nan 0.000 0.486 130 G N 1.729 110.548 108.800 0.031 0.000 2.599 130 G HA2 0.158 4.119 3.960 0.001 0.000 0.264 130 G HA3 0.158 4.119 3.960 0.001 0.000 0.264 130 G C -1.171 173.739 174.900 0.017 0.000 1.200 130 G CA -0.816 44.300 45.100 0.027 0.000 0.896 130 G HN -0.043 nan 8.290 nan 0.000 0.536 131 P HA -0.071 nan 4.420 nan 0.000 0.220 131 P C 1.145 178.433 177.300 -0.020 0.000 1.148 131 P CA 0.374 63.466 63.100 -0.014 0.000 0.803 131 P CB 0.103 31.786 31.700 -0.029 0.000 0.782 135 K N 1.148 121.542 120.400 -0.009 0.000 3.244 135 K HA -0.209 4.111 4.320 0.001 0.000 0.270 135 K C 0.070 176.659 176.600 -0.019 0.000 1.016 135 K CA 0.922 57.201 56.287 -0.014 0.000 0.754 135 K CB -1.019 31.472 32.500 -0.015 0.000 1.326 135 K HN 0.177 nan 8.250 nan 0.000 0.465 136 K N 0.162 120.544 120.400 -0.029 0.000 2.438 136 K HA 0.024 4.345 4.320 0.001 0.000 0.205 136 K C 0.463 177.027 176.600 -0.060 0.000 1.033 136 K CA 0.239 56.504 56.287 -0.037 0.000 1.089 136 K CB 0.866 33.347 32.500 -0.033 0.000 0.857 136 K HN 0.440 nan 8.250 nan 0.000 0.522 137 T N -1.227 113.283 114.554 -0.074 0.000 2.918 137 T HA 0.255 4.605 4.350 0.001 0.000 0.283 137 T C 0.307 174.946 174.700 -0.102 0.000 1.001 137 T CA -0.688 61.338 62.100 -0.123 0.000 1.041 137 T CB 1.490 70.246 68.868 -0.186 0.000 1.028 137 T HN 0.029 nan 8.240 nan 0.000 0.511 138 Q N 0.810 120.535 119.800 -0.124 0.000 2.333 138 Q HA 0.491 4.831 4.340 0.001 0.000 0.365 138 Q C 0.408 176.369 176.000 -0.064 0.000 0.882 138 Q CA -0.640 55.120 55.803 -0.070 0.000 1.124 138 Q CB 0.847 29.551 28.738 -0.056 0.000 1.345 138 Q HN 1.315 nan 8.270 nan 0.000 0.409 139 G N 0.330 109.062 108.800 -0.114 0.000 2.707 139 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 139 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 139 G C -1.216 173.596 174.900 -0.147 0.000 1.315 139 G CA -1.069 43.996 45.100 -0.059 0.000 0.832 139 G HN 0.248 nan 8.290 nan 0.000 0.573 140 W N 0.043 121.398 121.300 0.092 0.000 2.436 140 W HA 0.655 5.315 4.660 0.001 0.000 0.347 140 W C 0.541 177.118 176.519 0.096 0.000 1.136 140 W CA -0.358 57.044 57.345 0.096 0.000 1.286 140 W CB 1.160 30.668 29.460 0.080 0.000 1.253 140 W HN 0.790 nan 8.180 nan 0.000 0.617 141 E N 2.863 123.291 120.200 0.380 0.000 2.318 141 E HA 0.331 4.682 4.350 0.001 0.000 0.265 141 E C -2.034 174.690 176.600 0.208 0.000 1.069 141 E CA -1.966 54.579 56.400 0.241 0.000 0.893 141 E CB 0.419 30.233 29.700 0.189 0.000 1.076 141 E HN -0.030 nan 8.360 nan 0.000 0.414 142 P HA 0.046 nan 4.420 nan 0.000 0.270 142 P C -0.541 176.804 177.300 0.075 0.000 1.223 142 P CA -0.308 62.851 63.100 0.098 0.000 0.785 142 P CB 0.335 32.071 31.700 0.061 0.000 0.923 143 C N -0.373 118.962 119.300 0.058 0.000 3.080 143 C HA 0.722 5.183 4.460 0.001 0.000 0.307 143 C C -0.415 174.581 174.990 0.011 0.000 1.311 143 C CA -0.871 58.169 59.018 0.037 0.000 1.533 143 C CB 1.222 28.984 27.740 0.035 0.000 1.970 143 C HN 0.761 nan 8.230 nan 0.000 0.467 144 C N 2.267 121.572 119.300 0.009 0.000 2.316 144 C HA 0.652 5.112 4.460 0.001 0.000 0.324 144 C C 0.082 175.115 174.990 0.070 0.000 1.226 144 C CA 0.160 59.180 59.018 0.004 0.000 1.450 144 C CB -0.676 27.049 27.740 -0.025 0.000 2.123 144 C HN 1.084 nan 8.230 nan 0.000 0.454 148 Y N -1.719 118.336 120.300 -0.409 0.000 2.581 148 Y HA 0.608 5.158 4.550 0.001 0.000 0.337 148 Y C -0.306 175.529 175.900 -0.108 0.000 1.108 148 Y CA -1.204 56.786 58.100 -0.183 0.000 1.033 148 Y CB 1.261 39.736 38.460 0.025 0.000 1.318 148 Y HN 0.524 nan 8.280 nan 0.000 0.459 149 T N 0.432 115.017 114.554 0.052 0.000 2.913 149 T HA 0.687 5.037 4.350 0.001 0.000 0.287 149 T C -0.503 174.247 174.700 0.083 0.000 1.008 149 T CA -0.713 61.368 62.100 -0.031 0.000 1.067 149 T CB 1.660 70.517 68.868 -0.018 0.000 0.996 149 T HN 0.992 nan 8.240 nan 0.000 0.513 150 R N 1.245 121.755 120.500 0.017 0.000 2.560 150 R HA 0.251 4.592 4.340 0.001 0.000 0.267 150 R C -1.321 174.992 176.300 0.020 0.000 1.150 150 R CA -0.382 55.756 56.100 0.063 0.000 0.997 150 R CB 0.820 31.195 30.300 0.124 0.000 1.250 150 R HN 0.836 nan 8.270 nan 0.000 0.433 151 D N 3.377 123.793 120.400 0.028 0.000 2.708 151 D HA -0.191 4.450 4.640 0.001 0.000 0.236 151 D C 0.689 176.998 176.300 0.015 0.000 1.146 151 D CA 2.106 56.118 54.000 0.020 0.000 0.662 151 D CB -0.933 39.879 40.800 0.020 0.000 1.059 151 D HN 1.100 nan 8.370 nan 0.000 0.428 152 G N -2.146 106.663 108.800 0.014 0.000 2.162 152 G HA2 -0.210 3.750 3.960 0.001 0.000 0.260 152 G HA3 -0.210 3.750 3.960 0.001 0.000 0.260 152 G C 0.446 175.360 174.900 0.025 0.000 0.976 152 G CA 1.117 46.231 45.100 0.023 0.000 0.655 152 G HN 1.275 nan 8.290 nan 0.000 0.533 153 V N -3.114 116.784 119.914 -0.026 0.000 3.158 153 V HA 0.923 5.044 4.120 0.001 0.000 0.311 153 V C -0.139 175.793 176.094 -0.269 0.000 1.181 153 V CA -1.514 60.739 62.300 -0.079 0.000 1.054 153 V CB 2.092 33.903 31.823 -0.022 0.000 1.085 153 V HN 0.805 nan 8.190 nan 0.000 0.446 154 L N 1.529 122.449 121.223 -0.506 0.000 2.282 154 L HA 0.792 5.133 4.340 0.001 0.000 0.288 154 L C -0.287 176.399 176.870 -0.307 0.000 1.033 154 L CA 0.240 54.737 54.840 -0.573 0.000 0.807 154 L CB 0.687 42.083 42.059 -1.105 0.000 1.209 154 L HN 1.003 nan 8.230 nan 0.000 0.423 155 C N 2.832 121.855 119.300 -0.461 0.000 2.470 155 C HA 0.974 5.434 4.460 0.001 0.000 0.341 155 C C 0.538 175.159 174.990 -0.615 0.000 1.190 155 C CA -0.534 58.144 59.018 -0.567 0.000 1.904 155 C CB 1.045 28.306 27.740 -0.800 0.000 2.354 155 C HN 0.988 nan 8.230 nan 0.000 0.509 156 G N 0.920 109.486 108.800 -0.390 0.000 2.706 156 G HA2 0.661 4.621 3.960 0.001 0.000 0.297 156 G HA3 0.661 4.621 3.960 0.001 0.000 0.297 156 G C -1.992 172.857 174.900 -0.084 0.000 1.403 156 G CA -0.212 44.773 45.100 -0.190 0.000 0.954 156 G HN 0.697 nan 8.290 nan 0.000 0.500 157 Q N -0.073 119.751 119.800 0.040 0.000 2.315 157 Q HA 0.699 5.039 4.340 0.001 0.000 0.273 157 Q C -1.305 174.758 176.000 0.104 0.000 1.053 157 Q CA -0.731 55.157 55.803 0.141 0.000 0.817 157 Q CB 3.047 31.957 28.738 0.286 0.000 1.326 157 Q HN 0.552 nan 8.270 nan 0.000 0.423 158 T N 1.456 116.072 114.554 0.103 0.000 2.932 158 T HA 0.548 4.899 4.350 0.001 0.000 0.318 158 T C -0.764 173.939 174.700 0.005 0.000 1.265 158 T CA -0.594 61.528 62.100 0.037 0.000 1.036 158 T CB 1.201 70.071 68.868 0.003 0.000 1.209 158 T HN 0.341 nan 8.240 nan 0.000 0.484 162 L N 2.868 124.116 121.223 0.042 0.000 2.276 162 L HA 0.347 4.688 4.340 0.001 0.000 0.286 162 L C 0.300 177.079 176.870 -0.151 0.000 1.061 162 L CA -0.489 54.124 54.840 -0.378 0.000 0.807 162 L CB 1.331 42.995 42.059 -0.657 0.000 1.177 162 L HN 0.745 nan 8.230 nan 0.000 0.429 163 K N 2.837 123.131 120.400 -0.177 0.000 2.368 163 K HA 0.236 4.556 4.320 0.001 0.000 0.282 163 K C -0.708 175.746 176.600 -0.242 0.000 1.035 163 K CA -0.475 55.648 56.287 -0.274 0.000 0.973 163 K CB 0.764 33.163 32.500 -0.167 0.000 0.957 163 K HN 0.532 nan 8.250 nan 0.000 0.474 164 C N 1.622 120.768 119.300 -0.257 0.000 2.399 164 C HA 0.359 4.819 4.460 0.001 0.000 0.348 164 C C 1.935 176.848 174.990 -0.129 0.000 1.183 164 C CA -0.577 58.345 59.018 -0.160 0.000 2.023 164 C CB 1.115 28.781 27.740 -0.123 0.000 2.361 164 C HN 0.992 nan 8.230 nan 0.000 0.521 165 A N 0.731 123.499 122.820 -0.087 0.000 1.933 165 A HA -0.143 4.178 4.320 0.001 0.000 0.218 165 A C 1.581 179.130 177.584 -0.058 0.000 1.175 165 A CA 1.766 53.765 52.037 -0.064 0.000 0.628 165 A CB -0.374 18.599 19.000 -0.045 0.000 0.814 165 A HN 0.921 nan 8.150 nan 0.000 0.444 166 D N -1.347 119.019 120.400 -0.057 0.000 2.363 166 D HA 0.196 4.836 4.640 0.001 0.000 0.226 166 D C 1.441 177.709 176.300 -0.052 0.000 1.020 166 D CA 1.135 55.109 54.000 -0.044 0.000 0.892 166 D CB 0.146 40.927 40.800 -0.033 0.000 0.900 166 D HN 0.635 nan 8.370 nan 0.000 0.531 167 G N 0.592 109.341 108.800 -0.084 0.000 2.234 167 G HA2 -0.242 3.718 3.960 0.001 0.000 0.235 167 G HA3 -0.242 3.718 3.960 0.001 0.000 0.235 167 G C 0.546 175.366 174.900 -0.133 0.000 0.997 167 G CA -0.346 44.697 45.100 -0.095 0.000 0.623 167 G HN 0.219 nan 8.290 nan 0.000 0.514 168 N N 0.642 119.276 118.700 -0.110 0.000 2.347 168 N HA 0.406 5.147 4.740 0.001 0.000 0.253 168 N C -0.445 174.946 175.510 -0.199 0.000 1.274 168 N CA 0.137 53.143 53.050 -0.074 0.000 0.941 168 N CB 0.228 38.705 38.487 -0.017 0.000 1.200 168 N HN 0.376 nan 8.380 nan 0.000 0.514 169 H N 0.482 119.551 119.070 -0.002 0.000 2.538 169 H HA 0.307 4.863 4.556 0.001 0.000 0.353 169 H C -0.722 174.611 175.328 0.009 0.000 1.109 169 H CA -0.646 55.401 56.048 -0.002 0.000 1.192 169 H CB 2.237 32.007 29.762 0.014 0.000 1.555 169 H HN 0.237 nan 8.280 nan 0.000 0.518 170 L N 3.459 124.748 121.223 0.111 0.000 2.280 170 L HA 0.239 4.579 4.340 0.001 0.000 0.287 170 L C 0.323 177.286 176.870 0.154 0.000 1.023 170 L CA -0.325 54.580 54.840 0.109 0.000 0.819 170 L CB 0.920 43.029 42.059 0.084 0.000 1.212 170 L HN 0.682 nan 8.230 nan 0.000 0.420 171 T N 1.883 116.516 114.554 0.132 0.000 2.928 171 T HA 0.752 5.103 4.350 0.001 0.000 0.284 171 T C 0.075 174.799 174.700 0.040 0.000 1.008 171 T CA -0.327 61.837 62.100 0.107 0.000 1.057 171 T CB 1.234 70.136 68.868 0.056 0.000 1.018 171 T HN 0.933 nan 8.240 nan 0.000 0.493 172 C N 0.963 120.249 119.300 -0.024 0.000 3.291 172 C HA 0.830 5.291 4.460 0.001 0.000 0.316 172 C C -1.140 173.798 174.990 -0.085 0.000 1.391 172 C CA -0.991 57.898 59.018 -0.216 0.000 1.394 172 C CB 0.851 28.159 27.740 -0.720 0.000 1.744 172 C HN 1.171 nan 8.230 nan 0.000 0.461 173 H N 0.910 119.845 119.070 -0.224 0.000 2.658 173 H HA 0.793 5.350 4.556 0.001 0.000 0.337 173 H C -1.636 173.605 175.328 -0.146 0.000 1.009 173 H CA -0.888 55.076 56.048 -0.139 0.000 1.231 173 H CB 1.158 30.864 29.762 -0.093 0.000 1.508 173 H HN 0.691 nan 8.280 nan 0.000 0.517 174 L N 5.638 126.958 121.223 0.161 0.000 2.295 174 L HA 0.503 4.844 4.340 0.001 0.000 0.285 174 L C 0.219 177.065 176.870 -0.040 0.000 1.035 174 L CA -0.183 54.637 54.840 -0.032 0.000 0.806 174 L CB 1.124 43.126 42.059 -0.095 0.000 1.214 174 L HN 0.544 nan 8.230 nan 0.000 0.426 175 R N 2.002 122.419 120.500 -0.138 0.000 2.371 175 R HA 0.653 4.994 4.340 0.001 0.000 0.312 175 R C -0.971 175.250 176.300 -0.130 0.000 0.980 175 R CA -0.497 55.524 56.100 -0.131 0.000 0.867 175 R CB 1.588 31.776 30.300 -0.187 0.000 1.163 175 R HN 0.539 nan 8.270 nan 0.000 0.492 176 T N 0.938 115.377 114.554 -0.193 0.000 2.887 176 T HA 0.445 4.796 4.350 0.001 0.000 0.288 176 T C -0.263 174.195 174.700 -0.404 0.000 1.021 176 T CA -0.578 61.324 62.100 -0.330 0.000 1.000 176 T CB 2.144 70.654 68.868 -0.596 0.000 1.034 176 T HN 0.275 nan 8.240 nan 0.000 0.467 177 T N 2.575 116.910 114.554 -0.364 0.000 2.840 177 T HA 0.474 4.824 4.350 0.001 0.000 0.287 177 T C -1.240 173.325 174.700 -0.225 0.000 0.991 177 T CA -0.489 61.454 62.100 -0.263 0.000 0.964 177 T CB 0.296 69.105 68.868 -0.099 0.000 0.954 177 T HN 0.430 nan 8.240 nan 0.000 0.438 178 Y N 2.296 122.610 120.300 0.023 0.000 2.330 178 Y HA 0.554 5.105 4.550 0.001 0.000 0.336 178 Y C 0.980 176.982 175.900 0.170 0.000 1.036 178 Y CA -1.031 57.166 58.100 0.163 0.000 1.125 178 Y CB 1.139 39.657 38.460 0.096 0.000 1.194 178 Y HN 0.287 nan 8.280 nan 0.000 0.469 179 R N 1.914 122.676 120.500 0.436 0.000 2.388 179 R HA 0.333 4.674 4.340 0.001 0.000 0.314 179 R C -0.552 175.947 176.300 0.331 0.000 0.959 179 R CA -0.621 55.681 56.100 0.336 0.000 0.851 179 R CB 1.790 32.217 30.300 0.212 0.000 1.168 179 R HN 0.606 nan 8.270 nan 0.000 0.472 180 S N 1.491 117.320 115.700 0.215 0.000 2.564 180 S HA 0.064 4.534 4.470 0.001 0.000 0.278 180 S C 0.930 175.548 174.600 0.030 0.000 1.333 180 S CA -0.228 57.945 58.200 -0.044 0.000 1.048 180 S CB 0.708 63.608 63.200 -0.500 0.000 0.900 180 S HN 0.576 nan 8.310 nan 0.000 0.505 181 K N 1.865 122.282 120.400 0.029 0.000 2.418 181 K HA 0.086 4.407 4.320 0.001 0.000 0.195 181 K C 0.618 177.212 176.600 -0.008 0.000 1.035 181 K CA 0.383 56.685 56.287 0.024 0.000 1.003 181 K CB 0.117 32.634 32.500 0.028 0.000 0.793 181 K HN 0.449 nan 8.250 nan 0.000 0.494 182 K N 1.084 121.453 120.400 -0.052 0.000 2.118 182 K HA 0.297 4.618 4.320 0.001 0.000 0.267 182 K C -0.751 175.821 176.600 -0.046 0.000 0.991 182 K CA -0.434 55.819 56.287 -0.056 0.000 0.916 182 K CB 1.181 33.623 32.500 -0.097 0.000 1.041 182 K HN -0.057 nan 8.250 nan 0.000 0.455 183 A N 2.573 125.377 122.820 -0.025 0.000 2.477 183 A HA 0.253 4.574 4.320 0.001 0.000 0.246 183 A C 1.174 178.749 177.584 -0.016 0.000 1.078 183 A CA 0.627 52.658 52.037 -0.010 0.000 0.770 183 A CB 0.391 19.389 19.000 -0.003 0.000 1.011 183 A HN 0.965 nan 8.150 nan 0.000 0.494 184 A N 2.845 125.669 122.820 0.007 0.000 2.009 184 A HA -0.248 4.072 4.320 0.001 0.000 0.222 184 A C 2.003 179.590 177.584 0.006 0.000 1.175 184 A CA 2.257 54.307 52.037 0.021 0.000 0.651 184 A CB -0.583 18.444 19.000 0.045 0.000 0.815 184 A HN 0.929 nan 8.150 nan 0.000 0.459 185 K N -0.280 120.122 120.400 0.003 0.000 2.044 185 K HA -0.118 4.203 4.320 0.001 0.000 0.210 185 K C 1.836 178.431 176.600 -0.008 0.000 1.049 185 K CA 1.421 57.708 56.287 0.001 0.000 0.927 185 K CB -0.411 32.090 32.500 0.001 0.000 0.713 185 K HN 0.435 nan 8.250 nan 0.000 0.443 186 A N 1.198 124.006 122.820 -0.019 0.000 2.276 186 A HA 0.100 4.420 4.320 0.001 0.000 0.212 186 A C 0.135 177.691 177.584 -0.047 0.000 1.230 186 A CA 0.320 52.340 52.037 -0.028 0.000 0.844 186 A CB -0.115 18.868 19.000 -0.029 0.000 0.860 186 A HN 0.029 nan 8.150 nan 0.000 0.486 187 L N -1.397 119.798 121.223 -0.046 0.000 2.354 187 L HA 0.643 4.983 4.340 0.001 0.000 0.269 187 L C 0.522 177.376 176.870 -0.027 0.000 1.005 187 L CA -0.141 54.660 54.840 -0.065 0.000 0.819 187 L CB 0.842 42.839 42.059 -0.103 0.000 1.311 187 L HN 0.432 nan 8.230 nan 0.000 0.423 191 P HA 0.314 nan 4.420 nan 0.000 0.279 191 P C -0.388 177.123 177.300 0.352 0.000 1.282 191 P CA -0.483 62.763 63.100 0.243 0.000 0.788 191 P CB 0.702 32.562 31.700 0.267 0.000 1.139 192 F N 2.167 122.220 119.950 0.171 0.000 2.607 192 F HA 0.106 4.633 4.527 0.001 0.000 0.374 192 F C 0.937 176.829 175.800 0.154 0.000 1.104 192 F CA 1.017 59.073 58.000 0.094 0.000 1.296 192 F CB 0.193 39.188 39.000 -0.007 0.000 1.085 192 F HN 0.425 nan 8.300 nan 0.000 0.584 193 H N 3.335 122.058 119.070 -0.578 0.000 2.905 193 H HA 0.436 4.993 4.556 0.001 0.000 0.280 193 H C -1.893 172.937 175.328 -0.830 0.000 1.445 193 H CA -1.184 54.598 56.048 -0.443 0.000 1.165 193 H CB 0.668 30.262 29.762 -0.280 0.000 1.857 193 H HN 0.497 nan 8.280 nan 0.000 0.567 194 F N -0.262 119.585 119.950 -0.172 0.000 2.618 194 F HA 0.609 5.136 4.527 0.001 0.000 0.332 194 F C 0.288 175.949 175.800 -0.232 0.000 1.061 194 F CA -0.890 56.968 58.000 -0.235 0.000 0.974 194 F CB 2.325 41.265 39.000 -0.100 0.000 1.310 194 F HN 0.537 nan 8.300 nan 0.000 0.491 195 S N 0.681 116.344 115.700 -0.061 0.000 2.689 195 S HA 0.334 4.805 4.470 0.001 0.000 0.274 195 S C -1.878 172.445 174.600 -0.463 0.000 1.176 195 S CA -0.841 57.185 58.200 -0.291 0.000 1.014 195 S CB 0.532 63.542 63.200 -0.316 0.000 1.071 195 S HN 0.509 nan 8.310 nan 0.000 0.478 196 D N 3.398 123.548 120.400 -0.417 0.000 2.255 196 D HA 0.393 5.034 4.640 0.001 0.000 0.249 196 D C -0.380 175.613 176.300 -0.511 0.000 1.078 196 D CA 0.099 53.891 54.000 -0.346 0.000 0.896 196 D CB 0.689 41.384 40.800 -0.174 0.000 1.194 196 D HN 0.571 nan 8.370 nan 0.000 0.429 197 H N 1.206 120.249 119.070 -0.045 0.000 2.679 197 H HA 0.394 4.951 4.556 0.001 0.000 0.360 197 H C -0.450 174.868 175.328 -0.017 0.000 1.105 197 H CA -0.560 55.459 56.048 -0.048 0.000 1.196 197 H CB 2.225 31.934 29.762 -0.089 0.000 1.636 197 H HN 0.265 nan 8.280 nan 0.000 0.531 198 R N 3.201 123.779 120.500 0.129 0.000 2.629 198 R HA 0.232 4.573 4.340 0.001 0.000 0.275 198 R C -3.008 173.366 176.300 0.124 0.000 1.719 198 R CA -1.560 54.606 56.100 0.111 0.000 1.472 198 R CB 1.062 31.413 30.300 0.085 0.000 1.237 198 R HN 0.342 nan 8.270 nan 0.000 0.589 199 P HA 0.198 nan 4.420 nan 0.000 0.286 199 P C -1.227 176.193 177.300 0.200 0.000 1.269 199 P CA -0.157 63.028 63.100 0.141 0.000 0.787 199 P CB 1.541 33.289 31.700 0.080 0.000 0.920 200 E N 2.639 122.963 120.200 0.206 0.000 2.292 200 E HA 0.460 4.811 4.350 0.001 0.000 0.272 200 E C -0.586 176.149 176.600 0.225 0.000 0.881 200 E CA -0.795 55.725 56.400 0.199 0.000 0.754 200 E CB 2.225 32.009 29.700 0.141 0.000 1.201 200 E HN 0.413 nan 8.360 nan 0.000 0.425 201 I N 3.310 124.009 120.570 0.216 0.000 2.312 201 I HA 0.070 4.240 4.170 0.001 0.000 0.290 201 I C 1.210 177.419 176.117 0.154 0.000 1.008 201 I CA -0.332 61.106 61.300 0.231 0.000 1.226 201 I CB 1.175 39.338 38.000 0.272 0.000 1.371 201 I HN 0.471 nan 8.210 nan 0.000 0.468 202 V N 2.542 122.537 119.914 0.134 0.000 3.590 202 V HA 0.279 4.400 4.120 0.001 0.000 0.265 202 V C 0.549 176.665 176.094 0.038 0.000 1.239 202 V CA 0.541 62.866 62.300 0.042 0.000 1.117 202 V CB -0.375 31.404 31.823 -0.073 0.000 0.818 202 V HN 0.764 nan 8.190 nan 0.000 0.451 203 K N -0.025 120.411 120.400 0.060 0.000 2.557 203 K HA 0.648 4.969 4.320 0.001 0.000 0.261 203 K C -2.179 174.388 176.600 -0.056 0.000 0.932 203 K CA -0.537 55.751 56.287 0.001 0.000 0.829 203 K CB 2.982 35.478 32.500 -0.007 0.000 1.358 203 K HN -0.011 nan 8.250 nan 0.000 0.430 204 V N 3.028 122.860 119.914 -0.136 0.000 2.483 204 V HA 0.507 4.628 4.120 0.001 0.000 0.297 204 V C -0.508 175.400 176.094 -0.311 0.000 1.027 204 V CA -0.496 61.599 62.300 -0.342 0.000 0.855 204 V CB 1.325 32.985 31.823 -0.272 0.000 0.995 204 V HN 0.956 nan 8.190 nan 0.000 0.424 205 S N 2.116 117.584 115.700 -0.388 0.000 2.806 205 S HA 0.690 5.161 4.470 0.001 0.000 0.306 205 S C -0.317 174.118 174.600 -0.274 0.000 1.167 205 S CA -0.735 57.309 58.200 -0.259 0.000 0.847 205 S CB 1.755 64.850 63.200 -0.176 0.000 1.216 205 S HN 0.775 nan 8.310 nan 0.000 0.532 206 E N 0.945 121.038 120.200 -0.178 0.000 2.252 206 E HA -0.270 4.081 4.350 0.001 0.000 0.218 206 E C -0.272 176.238 176.600 -0.150 0.000 1.253 206 E CA 0.710 57.023 56.400 -0.145 0.000 0.705 206 E CB -2.298 27.319 29.700 -0.138 0.000 1.172 206 E HN 0.843 nan 8.360 nan 0.000 0.369 207 N N -0.887 117.729 118.700 -0.140 0.000 2.738 207 N HA -0.251 4.489 4.740 0.001 0.000 0.249 207 N C 0.542 175.963 175.510 -0.149 0.000 1.047 207 N CA 0.662 53.640 53.050 -0.119 0.000 0.707 207 N CB -0.969 37.470 38.487 -0.080 0.000 0.937 207 N HN 0.870 nan 8.380 nan 0.000 0.545 208 G N -0.724 107.930 108.800 -0.243 0.000 2.246 208 G HA2 -0.306 3.655 3.960 0.001 0.000 0.273 208 G HA3 -0.306 3.655 3.960 0.001 0.000 0.273 208 G C 0.554 175.267 174.900 -0.312 0.000 1.055 208 G CA 1.044 45.957 45.100 -0.312 0.000 0.851 208 G HN 0.951 nan 8.290 nan 0.000 0.500 209 T N -3.686 110.641 114.554 -0.378 0.000 3.043 209 T HA 0.585 4.936 4.350 0.001 0.000 0.272 209 T C 0.257 174.800 174.700 -0.263 0.000 0.990 209 T CA 0.468 62.460 62.100 -0.179 0.000 0.897 209 T CB 0.705 69.526 68.868 -0.079 0.000 1.111 209 T HN 1.011 nan 8.240 nan 0.000 0.529 210 L N 1.601 122.464 121.223 -0.600 0.000 2.376 210 L HA 0.761 5.102 4.340 0.001 0.000 0.275 210 L C -2.112 174.305 176.870 -0.755 0.000 0.987 210 L CA -1.368 53.211 54.840 -0.435 0.000 0.828 210 L CB 1.325 43.231 42.059 -0.254 0.000 1.249 210 L HN 0.131 nan 8.230 nan 0.000 0.409 211 F N 2.886 122.662 119.950 -0.291 0.000 2.518 211 F HA 0.447 4.974 4.527 0.001 0.000 0.323 211 F C 0.221 175.960 175.800 -0.101 0.000 1.129 211 F CA -0.655 57.183 58.000 -0.269 0.000 0.920 211 F CB 1.738 40.392 39.000 -0.576 0.000 1.160 211 F HN 0.438 nan 8.300 nan 0.000 0.440 212 E N 3.476 123.743 120.200 0.112 0.000 2.089 212 E HA 0.182 4.533 4.350 0.001 0.000 0.284 212 E C -0.998 175.750 176.600 0.247 0.000 1.023 212 E CA -0.355 56.133 56.400 0.147 0.000 0.819 212 E CB 0.893 30.680 29.700 0.146 0.000 1.076 212 E HN 0.707 nan 8.360 nan 0.000 0.396 213 Q N 3.512 123.446 119.800 0.224 0.000 2.333 213 Q HA 0.279 4.619 4.340 0.001 0.000 0.267 213 Q C -1.481 174.634 176.000 0.191 0.000 1.012 213 Q CA -0.804 55.161 55.803 0.269 0.000 0.824 213 Q CB 1.096 29.989 28.738 0.259 0.000 1.290 213 Q HN 0.571 nan 8.270 nan 0.000 0.449 214 H N 1.344 120.482 119.070 0.114 0.000 2.621 214 H HA 0.556 5.112 4.556 0.001 0.000 0.360 214 H C -1.118 174.267 175.328 0.095 0.000 1.163 214 H CA -0.594 55.510 56.048 0.094 0.000 1.194 214 H CB 1.878 31.687 29.762 0.078 0.000 1.649 214 H HN 0.607 nan 8.280 nan 0.000 0.532 215 E N 0.624 120.934 120.200 0.183 0.000 2.352 215 E HA 0.505 4.856 4.350 0.001 0.000 0.280 215 E C -1.394 175.276 176.600 0.116 0.000 0.930 215 E CA -0.683 55.799 56.400 0.136 0.000 0.765 215 E CB 1.543 31.302 29.700 0.099 0.000 1.219 215 E HN 0.568 nan 8.360 nan 0.000 0.434 216 S N 1.215 116.978 115.700 0.106 0.000 2.521 216 S HA 0.638 5.108 4.470 0.001 0.000 0.295 216 S C -1.288 173.356 174.600 0.074 0.000 1.098 216 S CA -0.701 57.548 58.200 0.082 0.000 0.999 216 S CB 1.882 65.123 63.200 0.068 0.000 1.034 216 S HN 0.379 nan 8.310 nan 0.000 0.483 217 S N 1.583 117.314 115.700 0.053 0.000 2.547 217 S HA 0.704 5.175 4.470 0.001 0.000 0.281 217 S C -1.167 173.395 174.600 -0.062 0.000 1.118 217 S CA -0.672 57.531 58.200 0.005 0.000 0.947 217 S CB 1.674 64.945 63.200 0.119 0.000 1.053 217 S HN 0.483 nan 8.310 nan 0.000 0.482 218 V N 1.984 121.803 119.914 -0.158 0.000 2.569 218 V HA 0.719 4.840 4.120 0.001 0.000 0.301 218 V C -0.133 175.806 176.094 -0.259 0.000 1.044 218 V CA -0.797 61.407 62.300 -0.160 0.000 0.874 218 V CB 1.523 33.283 31.823 -0.105 0.000 1.002 218 V HN 1.020 nan 8.190 nan 0.000 0.424 219 A N 6.101 128.685 122.820 -0.393 0.000 2.328 219 A HA 0.958 5.278 4.320 0.001 0.000 0.284 219 A C 0.153 177.501 177.584 -0.393 0.000 1.160 219 A CA -0.331 51.371 52.037 -0.559 0.000 0.818 219 A CB 0.578 18.667 19.000 -1.518 0.000 1.087 219 A HN 1.064 nan 8.150 nan 0.000 0.504 220 R N 0.719 121.083 120.500 -0.226 0.000 2.826 220 R HA 0.624 4.965 4.340 0.001 0.000 0.269 220 R C -1.654 174.638 176.300 -0.013 0.000 1.031 220 R CA -0.850 55.152 56.100 -0.165 0.000 0.900 220 R CB 0.521 30.788 30.300 -0.054 0.000 1.318 220 R HN 0.445 nan 8.270 nan 0.000 0.447 221 Y N -0.448 119.961 120.300 0.181 0.000 2.618 221 Y HA 0.506 5.057 4.550 0.001 0.000 0.326 221 Y C 0.273 176.310 175.900 0.228 0.000 1.168 221 Y CA -1.420 56.859 58.100 0.298 0.000 1.269 221 Y CB 1.047 39.626 38.460 0.198 0.000 1.388 221 Y HN 0.651 nan 8.280 nan 0.000 0.528 222 C N 2.456 122.015 119.300 0.432 0.000 2.627 222 C HA 0.190 4.651 4.460 0.001 0.000 0.404 222 C C 0.734 175.790 174.990 0.110 0.000 1.340 222 C CA -0.226 58.864 59.018 0.120 0.000 1.758 222 C CB -1.530 26.277 27.740 0.111 0.000 2.501 222 C HN 0.903 nan 8.230 nan 0.000 0.588 223 Q N 2.998 122.824 119.800 0.043 0.000 2.155 223 Q HA 0.133 4.473 4.340 0.001 0.000 0.220 223 Q C 0.801 176.808 176.000 0.013 0.000 0.819 223 Q CA 0.452 56.283 55.803 0.045 0.000 1.032 223 Q CB 0.039 28.805 28.738 0.048 0.000 1.151 223 Q HN 0.833 nan 8.270 nan 0.000 0.487 224 T N -3.436 111.114 114.554 -0.006 0.000 2.969 224 T HA 0.268 4.619 4.350 0.001 0.000 0.250 224 T C 0.559 175.254 174.700 -0.007 0.000 1.021 224 T CA -0.092 61.999 62.100 -0.014 0.000 1.003 224 T CB 0.120 68.968 68.868 -0.033 0.000 1.040 224 T HN 0.269 nan 8.240 nan 0.000 0.492 225 C N 3.742 123.042 119.300 -0.001 0.000 2.294 225 C HA 0.629 5.089 4.460 0.001 0.000 0.319 225 C C -2.277 172.723 174.990 0.016 0.000 1.164 225 C CA -1.724 57.297 59.018 0.005 0.000 1.497 225 C CB 0.045 27.787 27.740 0.003 0.000 2.061 225 C HN 0.433 nan 8.230 nan 0.000 0.438 226 P HA 0.159 nan 4.420 nan 0.000 0.267 226 P C -0.110 177.196 177.300 0.010 0.000 1.200 226 P CA 0.351 63.456 63.100 0.009 0.000 0.772 226 P CB 0.589 32.290 31.700 0.002 0.000 0.855 227 S N 1.278 116.983 115.700 0.008 0.000 2.508 227 S HA 0.196 4.667 4.470 0.001 0.000 0.284 227 S C 0.803 175.394 174.600 -0.016 0.000 1.192 227 S CA -0.658 57.549 58.200 0.012 0.000 1.070 227 S CB 0.436 63.654 63.200 0.028 0.000 1.004 227 S HN 0.442 nan 8.310 nan 0.000 0.493 228 K N 3.841 124.234 120.400 -0.013 0.000 2.404 228 K HA 0.308 4.628 4.320 0.001 0.000 0.194 228 K C 0.568 177.132 176.600 -0.060 0.000 1.023 228 K CA 0.350 56.619 56.287 -0.029 0.000 1.094 228 K CB 0.006 32.497 32.500 -0.015 0.000 0.841 228 K HN 0.705 nan 8.250 nan 0.000 0.523 229 L N -0.769 120.395 121.223 -0.099 0.000 2.766 229 L HA 0.285 4.626 4.340 0.001 0.000 0.242 229 L C 0.757 177.374 176.870 -0.421 0.000 1.136 229 L CA 0.225 54.930 54.840 -0.226 0.000 0.933 229 L CB 0.954 42.898 42.059 -0.191 0.000 1.241 229 L HN 0.343 nan 8.230 nan 0.000 0.522 230 G N 0.005 108.643 108.800 -0.270 0.000 2.147 230 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 230 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 230 G C 0.116 174.866 174.900 -0.251 0.000 1.005 230 G CA -0.168 44.792 45.100 -0.234 0.000 0.713 230 G HN 0.378 nan 8.290 nan 0.000 0.515 231 H N 0.154 119.191 119.070 -0.054 0.000 2.488 231 H HA 0.345 4.902 4.556 0.001 0.000 0.347 231 H C 1.052 176.312 175.328 -0.114 0.000 1.174 231 H CA -0.214 55.788 56.048 -0.076 0.000 1.307 231 H CB 0.624 30.350 29.762 -0.060 0.000 1.517 231 H HN 0.432 nan 8.280 nan 0.000 0.554 232 N N 0.000 118.665 118.700 -0.059 0.000 1.763 232 N HA 0.000 4.741 4.740 0.001 0.000 0.220 232 N CA 0.000 52.865 53.050 -0.308 0.000 0.885 232 N CB 0.000 37.937 38.487 -0.917 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667