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_D 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 0.000 176.223 176.117 0.176 0.000 1.063 5 I CA 0.000 61.314 61.300 0.023 0.000 1.566 5 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 6 S N 2.906 118.666 115.700 0.100 0.000 2.608 6 S HA 0.202 4.672 4.470 0.000 0.000 0.261 6 S C 0.607 175.365 174.600 0.263 0.000 1.314 6 S CA 0.435 58.722 58.200 0.145 0.000 0.992 6 S CB 1.126 64.361 63.200 0.059 0.000 0.935 6 S HN 0.719 nan 8.310 nan 0.000 0.564 7 D N -0.666 119.868 120.400 0.224 0.000 2.363 7 D HA 0.084 4.724 4.640 0.000 0.000 0.226 7 D C 0.075 176.476 176.300 0.168 0.000 1.020 7 D CA 0.271 54.440 54.000 0.281 0.000 0.892 7 D CB -0.490 40.395 40.800 0.140 0.000 0.900 7 D HN 0.462 nan 8.370 nan 0.000 0.531 8 N N 0.009 118.771 118.700 0.102 0.000 2.519 8 N HA 0.349 5.090 4.740 0.000 0.000 0.291 8 N C -1.458 174.072 175.510 0.032 0.000 1.107 8 N CA -0.785 52.302 53.050 0.062 0.000 0.904 8 N CB 1.909 40.424 38.487 0.046 0.000 1.500 8 N HN -0.020 nan 8.380 nan 0.000 0.510 9 V N 0.640 120.565 119.914 0.017 0.000 3.074 9 V HA 0.721 4.842 4.120 0.000 0.000 0.314 9 V C -0.007 176.073 176.094 -0.024 0.000 1.117 9 V CA -1.119 61.172 62.300 -0.015 0.000 1.014 9 V CB 1.877 33.676 31.823 -0.041 0.000 1.057 9 V HN 0.637 nan 8.190 nan 0.000 0.438 10 R N 1.158 121.630 120.500 -0.046 0.000 2.532 10 R HA 0.774 5.114 4.340 0.000 0.000 0.272 10 R C -1.191 175.049 176.300 -0.100 0.000 1.032 10 R CA -0.717 55.350 56.100 -0.055 0.000 1.089 10 R CB 1.264 31.534 30.300 -0.051 0.000 1.098 10 R HN 0.857 nan 8.270 nan 0.000 0.526 11 I N 2.804 123.304 120.570 -0.117 0.000 2.498 11 I HA 0.366 4.536 4.170 0.000 0.000 0.290 11 I C -0.598 175.392 176.117 -0.212 0.000 1.032 11 I CA -0.938 60.231 61.300 -0.219 0.000 1.073 11 I CB 2.012 39.909 38.000 -0.171 0.000 1.251 11 I HN 0.359 nan 8.210 nan 0.000 0.426 12 K N 6.740 126.965 120.400 -0.292 0.000 2.443 12 K HA 0.649 4.969 4.320 0.000 0.000 0.252 12 K C -1.476 174.937 176.600 -0.312 0.000 0.933 12 K CA -0.591 55.543 56.287 -0.255 0.000 0.792 12 K CB 3.007 35.419 32.500 -0.146 0.000 1.185 12 K HN 0.577 nan 8.250 nan 0.000 0.425 13 L N 2.912 123.919 121.223 -0.360 0.000 2.401 13 L HA 0.582 4.923 4.340 0.000 0.000 0.266 13 L C -1.561 175.039 176.870 -0.450 0.000 0.991 13 L CA -0.662 54.057 54.840 -0.202 0.000 0.818 13 L CB 1.385 43.476 42.059 0.053 0.000 1.321 13 L HN 0.568 nan 8.230 nan 0.000 0.413 17 G N 1.097 109.448 108.800 -0.748 0.000 2.608 17 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 17 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 17 G C -1.400 173.036 174.900 -0.772 0.000 1.425 17 G CA -0.428 44.255 45.100 -0.694 0.000 0.787 17 G HN 0.325 nan 8.290 nan 0.000 0.484 18 T N 0.039 114.460 114.554 -0.221 0.000 2.937 18 T HA 0.583 4.934 4.350 0.000 0.000 0.297 18 T C -0.997 173.809 174.700 0.175 0.000 0.991 18 T CA -0.348 61.775 62.100 0.038 0.000 0.990 18 T CB 1.720 70.632 68.868 0.073 0.000 0.991 18 T HN 0.562 nan 8.240 nan 0.000 0.440 19 V N 4.088 124.185 119.914 0.305 0.000 2.483 19 V HA 0.455 4.575 4.120 0.000 0.000 0.297 19 V C 0.602 176.763 176.094 0.112 0.000 1.027 19 V CA -0.906 61.461 62.300 0.112 0.000 0.855 19 V CB 1.396 33.045 31.823 -0.289 0.000 0.995 19 V HN 1.100 nan 8.190 nan 0.000 0.424 20 N N 4.068 122.843 118.700 0.125 0.000 2.727 20 N HA -0.243 4.497 4.740 0.000 0.000 0.249 20 N C 0.741 176.351 175.510 0.167 0.000 1.048 20 N CA 0.845 53.980 53.050 0.142 0.000 0.714 20 N CB -0.524 38.030 38.487 0.111 0.000 0.959 20 N HN 0.969 nan 8.380 nan 0.000 0.544 21 N N -0.552 118.245 118.700 0.162 0.000 2.828 21 N HA -0.251 4.490 4.740 0.000 0.000 0.248 21 N C -0.798 174.837 175.510 0.209 0.000 1.044 21 N CA 1.454 54.594 53.050 0.150 0.000 0.851 21 N CB -1.057 37.499 38.487 0.115 0.000 1.136 21 N HN 0.662 nan 8.380 nan 0.000 0.572 22 H N 0.435 119.634 119.070 0.215 0.000 2.541 22 H HA 0.250 4.807 4.556 0.000 0.000 0.316 22 H C -0.569 174.988 175.328 0.382 0.000 1.043 22 H CA -0.473 55.749 56.048 0.289 0.000 1.232 22 H CB 0.412 30.381 29.762 0.344 0.000 1.406 22 H HN 0.362 nan 8.280 nan 0.000 0.469 23 H N 5.827 124.760 119.070 -0.228 0.000 2.582 23 H HA 0.332 4.888 4.556 0.000 0.000 0.345 23 H C -0.959 174.328 175.328 -0.068 0.000 1.104 23 H CA -0.004 55.944 56.048 -0.168 0.000 1.390 23 H CB 0.143 29.804 29.762 -0.168 0.000 1.461 23 H HN 0.526 nan 8.280 nan 0.000 0.551 27 E N 0.396 120.653 120.200 0.095 0.000 2.331 27 E HA 0.737 5.088 4.350 0.000 0.000 0.275 27 E C -0.885 175.700 176.600 -0.025 0.000 0.895 27 E CA -0.475 55.908 56.400 -0.029 0.000 0.753 27 E CB 2.449 32.126 29.700 -0.038 0.000 1.216 27 E HN 0.929 nan 8.360 nan 0.000 0.434 28 A N 1.964 124.723 122.820 -0.102 0.000 2.498 28 A HA 0.670 4.991 4.320 0.000 0.000 0.298 28 A C -1.367 176.157 177.584 -0.099 0.000 1.075 28 A CA -0.630 51.383 52.037 -0.040 0.000 0.714 28 A CB 1.959 20.986 19.000 0.045 0.000 1.299 28 A HN 0.553 nan 8.150 nan 0.000 0.407 29 E N 0.487 120.657 120.200 -0.050 0.000 2.246 29 E HA 0.694 5.044 4.350 0.000 0.000 0.266 29 E C -0.112 176.475 176.600 -0.023 0.000 0.880 29 E CA 0.203 56.569 56.400 -0.056 0.000 0.762 29 E CB 1.530 31.204 29.700 -0.043 0.000 1.180 29 E HN 1.291 nan 8.360 nan 0.000 0.416 30 G N 2.758 111.540 108.800 -0.030 0.000 2.753 30 G HA2 0.639 4.599 3.960 0.000 0.000 0.303 30 G HA3 0.639 4.599 3.960 0.000 0.000 0.303 30 G C -1.320 173.575 174.900 -0.009 0.000 1.242 30 G CA -0.286 44.813 45.100 -0.001 0.000 0.810 30 G HN 0.687 nan 8.290 nan 0.000 0.515 31 E N -2.068 118.141 120.200 0.014 0.000 2.407 31 E HA 0.694 5.045 4.350 0.000 0.000 0.279 31 E C -0.465 176.157 176.600 0.038 0.000 1.012 31 E CA -0.496 55.912 56.400 0.013 0.000 0.800 31 E CB 1.402 31.111 29.700 0.015 0.000 1.276 31 E HN 1.448 nan 8.360 nan 0.000 0.452 32 G N 0.416 109.239 108.800 0.038 0.000 2.677 32 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 32 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 32 G C -1.512 173.423 174.900 0.058 0.000 1.435 32 G CA -1.178 43.957 45.100 0.058 0.000 0.826 32 G HN 0.356 nan 8.290 nan 0.000 0.491 33 K N 2.119 122.562 120.400 0.071 0.000 2.478 33 K HA 0.295 4.615 4.320 0.000 0.000 0.236 33 K C -1.951 174.698 176.600 0.081 0.000 1.021 33 K CA -1.709 54.633 56.287 0.092 0.000 1.010 33 K CB 2.730 35.289 32.500 0.100 0.000 1.331 33 K HN 0.087 nan 8.250 nan 0.000 0.470 34 P HA -0.227 nan 4.420 nan 0.000 0.218 34 P C 0.380 177.556 177.300 -0.208 0.000 1.154 34 P CA 1.599 64.621 63.100 -0.130 0.000 0.872 34 P CB 0.076 31.600 31.700 -0.294 0.000 0.790 35 Y N -1.347 119.007 120.300 0.090 0.000 2.517 35 Y HA 0.034 4.584 4.550 0.001 0.000 0.281 35 Y C 2.231 178.174 175.900 0.071 0.000 1.125 35 Y CA 0.482 58.635 58.100 0.088 0.000 1.283 35 Y CB -0.499 38.004 38.460 0.072 0.000 1.042 35 Y HN -0.045 nan 8.280 nan 0.000 0.547 36 E N -0.501 119.809 120.200 0.183 0.000 2.318 36 E HA 0.078 4.429 4.350 0.000 0.000 0.193 36 E C 1.823 178.472 176.600 0.081 0.000 0.998 36 E CA 0.849 57.321 56.400 0.120 0.000 0.859 36 E CB -0.072 29.691 29.700 0.105 0.000 0.812 36 E HN 0.480 nan 8.360 nan 0.000 0.492 37 G N 2.177 111.020 108.800 0.071 0.000 2.148 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 37 G C 0.527 175.460 174.900 0.055 0.000 0.981 37 G CA 0.917 46.047 45.100 0.049 0.000 0.670 37 G HN 0.375 nan 8.290 nan 0.000 0.528 38 T N -2.113 112.482 114.554 0.069 0.000 2.925 38 T HA 0.794 5.144 4.350 0.000 0.000 0.285 38 T C -0.385 174.369 174.700 0.089 0.000 1.021 38 T CA 0.353 62.503 62.100 0.083 0.000 1.042 38 T CB 2.445 71.368 68.868 0.091 0.000 1.037 38 T HN 1.400 nan 8.240 nan 0.000 0.481 42 N N 2.157 120.895 118.700 0.062 0.000 2.485 42 N HA 0.347 5.087 4.740 0.000 0.000 0.243 42 N C -0.882 174.664 175.510 0.061 0.000 0.987 42 N CA -0.225 52.854 53.050 0.048 0.000 0.940 42 N CB 0.848 39.343 38.487 0.014 0.000 1.122 42 N HN 0.234 nan 8.380 nan 0.000 0.509 43 I N 2.118 122.748 120.570 0.099 0.000 2.321 43 I HA 0.234 4.405 4.170 0.000 0.000 0.291 43 I C 0.068 176.256 176.117 0.119 0.000 0.998 43 I CA -0.677 60.705 61.300 0.137 0.000 1.227 43 I CB 1.052 39.200 38.000 0.247 0.000 1.368 43 I HN 0.265 nan 8.210 nan 0.000 0.466 44 K N 5.927 126.390 120.400 0.105 0.000 2.244 44 K HA 0.446 4.767 4.320 0.000 0.000 0.260 44 K C -1.119 175.564 176.600 0.138 0.000 0.951 44 K CA -0.520 55.819 56.287 0.087 0.000 0.826 44 K CB 1.612 34.136 32.500 0.040 0.000 1.108 44 K HN 0.363 nan 8.250 nan 0.000 0.433 45 V N 5.498 125.503 119.914 0.152 0.000 2.370 45 V HA 0.059 4.180 4.120 0.000 0.000 0.257 45 V C 1.224 177.391 176.094 0.122 0.000 1.064 45 V CA 0.242 62.647 62.300 0.174 0.000 0.975 45 V CB 0.097 32.022 31.823 0.170 0.000 1.067 45 V HN 1.076 nan 8.190 nan 0.000 0.485 46 T N 1.543 116.171 114.554 0.124 0.000 3.043 46 T HA 0.135 4.485 4.350 0.000 0.000 0.263 46 T C 0.614 175.366 174.700 0.088 0.000 1.094 46 T CA 0.504 62.660 62.100 0.093 0.000 1.127 46 T CB 0.224 69.148 68.868 0.094 0.000 0.905 46 T HN 0.505 nan 8.240 nan 0.000 0.490 47 K N -0.156 120.307 120.400 0.105 0.000 2.525 47 K HA 0.514 4.834 4.320 0.000 0.000 0.254 47 K C 0.217 176.893 176.600 0.126 0.000 0.934 47 K CA -0.400 55.940 56.287 0.089 0.000 0.802 47 K CB 2.023 34.555 32.500 0.053 0.000 1.295 47 K HN 0.134 nan 8.250 nan 0.000 0.433 48 G N 1.143 110.022 108.800 0.132 0.000 2.136 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 48 G C 0.196 175.254 174.900 0.262 0.000 0.989 48 G CA -0.005 45.233 45.100 0.230 0.000 0.682 48 G HN 0.817 nan 8.290 nan 0.000 0.522 49 G N -0.384 108.497 108.800 0.134 0.000 2.441 49 G HA2 0.729 4.689 3.960 0.000 0.000 0.334 49 G HA3 0.729 4.689 3.960 0.000 0.000 0.334 49 G C -2.043 172.875 174.900 0.030 0.000 1.161 49 G CA -1.122 44.013 45.100 0.058 0.000 0.935 49 G HN 0.188 nan 8.290 nan 0.000 0.488 50 P HA 0.178 nan 4.420 nan 0.000 0.268 50 P C -0.013 177.202 177.300 -0.141 0.000 1.204 50 P CA -0.205 62.865 63.100 -0.051 0.000 0.768 50 P CB 0.651 32.317 31.700 -0.056 0.000 0.842 51 L N 5.613 126.680 121.223 -0.260 0.000 2.456 51 L HA 0.128 4.468 4.340 0.000 0.000 0.272 51 L C -1.081 175.414 176.870 -0.625 0.000 1.189 51 L CA -1.237 53.229 54.840 -0.624 0.000 0.846 51 L CB 0.126 41.532 42.059 -1.089 0.000 1.111 51 L HN 0.377 nan 8.230 nan 0.000 0.475 52 P HA 0.028 nan 4.420 nan 0.000 0.258 52 P C -0.831 176.366 177.300 -0.170 0.000 1.403 52 P CA 0.355 63.244 63.100 -0.351 0.000 0.826 52 P CB -0.366 31.152 31.700 -0.302 0.000 1.414 53 F N -3.996 115.822 119.950 -0.220 0.000 2.741 53 F HA 0.554 5.081 4.527 0.001 0.000 0.313 53 F C -0.448 175.240 175.800 -0.186 0.000 1.153 53 F CA -1.896 55.973 58.000 -0.220 0.000 0.931 53 F CB 0.343 39.150 39.000 -0.321 0.000 1.335 53 F HN -0.374 nan 8.300 nan 0.000 0.460 54 S N 1.017 116.779 115.700 0.104 0.000 2.537 54 S HA 0.103 4.573 4.470 0.000 0.000 0.286 54 S C 0.618 175.253 174.600 0.060 0.000 1.299 54 S CA -0.352 57.872 58.200 0.040 0.000 1.067 54 S CB -0.123 63.077 63.200 0.000 0.000 0.864 54 S HN 0.679 nan 8.310 nan 0.000 0.494 55 F N 4.184 124.016 119.950 -0.198 0.000 2.408 55 F HA -0.045 4.482 4.527 0.001 0.000 0.300 55 F C 1.589 177.301 175.800 -0.147 0.000 1.090 55 F CA 1.350 59.139 58.000 -0.351 0.000 1.427 55 F CB -0.105 38.326 39.000 -0.949 0.000 1.070 55 F HN 0.650 nan 8.300 nan 0.000 0.549 56 D N 1.004 121.408 120.400 0.007 0.000 2.158 56 D HA -0.242 4.398 4.640 0.000 0.000 0.197 56 D C 2.302 178.760 176.300 0.264 0.000 0.995 56 D CA 1.999 56.055 54.000 0.094 0.000 0.846 56 D CB -0.535 40.193 40.800 -0.120 0.000 0.941 56 D HN 0.587 nan 8.370 nan 0.000 0.456 57 I N -2.314 118.324 120.570 0.113 0.000 2.830 57 I HA -0.090 4.080 4.170 0.000 0.000 0.263 57 I C 1.861 178.016 176.117 0.064 0.000 1.230 57 I CA 0.767 62.205 61.300 0.229 0.000 1.480 57 I CB -0.254 37.746 38.000 0.000 0.000 1.095 57 I HN -0.086 nan 8.210 nan 0.000 0.455 58 L N 0.480 121.556 121.223 -0.245 0.000 2.354 58 L HA 0.013 4.354 4.340 0.000 0.000 0.212 58 L C 2.544 179.226 176.870 -0.313 0.000 1.091 58 L CA 0.584 55.198 54.840 -0.377 0.000 0.828 58 L CB -0.771 40.797 42.059 -0.818 0.000 0.973 58 L HN 0.189 nan 8.230 nan 0.000 0.461 59 T N 1.366 115.751 114.554 -0.282 0.000 2.592 59 T HA -0.151 4.199 4.350 0.000 0.000 0.267 59 T C -0.564 174.104 174.700 -0.053 0.000 1.060 59 T CA 2.113 64.191 62.100 -0.035 0.000 1.167 59 T CB -1.167 67.824 68.868 0.206 0.000 0.863 59 T HN 0.292 nan 8.240 nan 0.000 0.431 60 P HA 0.040 nan 4.420 nan 0.000 0.239 60 P C 0.627 177.864 177.300 -0.106 0.000 1.184 60 P CA 0.779 63.731 63.100 -0.247 0.000 0.760 60 P CB -0.068 31.349 31.700 -0.471 0.000 0.884 61 N N -0.976 117.739 118.700 0.025 0.000 2.373 61 N HA 0.024 4.764 4.740 0.000 0.000 0.181 61 N C 0.775 176.413 175.510 0.214 0.000 1.082 61 N CA 0.140 53.318 53.050 0.213 0.000 0.885 61 N CB 0.011 38.606 38.487 0.180 0.000 0.977 61 N HN 0.205 nan 8.380 nan 0.000 0.462 67 V N 0.375 120.126 119.914 -0.272 0.000 3.444 67 V HA 0.343 4.463 4.120 0.000 0.000 0.271 67 V C 2.040 177.838 176.094 -0.493 0.000 1.188 67 V CA 1.511 63.459 62.300 -0.588 0.000 1.168 67 V CB -0.772 30.253 31.823 -1.329 0.000 0.810 67 V HN 0.726 nan 8.190 nan 0.000 0.500 68 A N 0.426 123.257 122.820 0.017 0.000 2.167 68 A HA 0.378 4.698 4.320 0.000 0.000 0.214 68 A C 1.168 178.834 177.584 0.137 0.000 1.151 68 A CA 0.489 52.679 52.037 0.256 0.000 0.735 68 A CB -0.434 18.972 19.000 0.677 0.000 0.802 68 A HN 0.609 nan 8.150 nan 0.000 0.467 69 I N 1.290 121.909 120.570 0.082 0.000 2.310 69 I HA 0.307 4.478 4.170 0.000 0.000 0.287 69 I C -0.778 175.361 176.117 0.035 0.000 1.073 69 I CA 0.142 61.475 61.300 0.055 0.000 1.216 69 I CB 1.013 39.064 38.000 0.085 0.000 1.415 69 I HN -0.068 nan 8.210 nan 0.000 0.480 70 T N 4.469 119.054 114.554 0.051 0.000 3.159 70 T HA 0.134 4.485 4.350 0.000 0.000 0.343 70 T C -0.576 174.173 174.700 0.081 0.000 1.364 70 T CA -0.869 61.264 62.100 0.054 0.000 1.102 70 T CB 2.121 71.036 68.868 0.079 0.000 1.263 70 T HN 0.418 nan 8.240 nan 0.000 0.477 71 K N 2.967 123.380 120.400 0.020 0.000 2.278 71 K HA 0.212 4.532 4.320 0.000 0.000 0.289 71 K C -1.074 175.517 176.600 -0.015 0.000 1.080 71 K CA -0.245 56.070 56.287 0.047 0.000 0.934 71 K CB 0.097 32.611 32.500 0.023 0.000 1.093 71 K HN 0.571 nan 8.250 nan 0.000 0.459 72 Y N 3.682 123.987 120.300 0.010 0.000 2.600 72 Y HA 0.012 4.562 4.550 0.000 0.000 0.351 72 Y C 0.936 176.820 175.900 -0.027 0.000 1.042 72 Y CA 0.149 58.233 58.100 -0.027 0.000 1.333 72 Y CB 0.566 39.011 38.460 -0.025 0.000 1.172 72 Y HN 0.614 nan 8.280 nan 0.000 0.517 73 T N -1.305 113.210 114.554 -0.065 0.000 2.849 73 T HA 0.317 4.668 4.350 0.000 0.000 0.276 73 T C 0.783 175.462 174.700 -0.035 0.000 0.971 73 T CA -0.207 61.879 62.100 -0.023 0.000 0.949 73 T CB 1.067 69.910 68.868 -0.042 0.000 1.093 73 T HN 0.556 nan 8.240 nan 0.000 0.545 74 S N -0.600 115.114 115.700 0.023 0.000 3.521 74 S HA -0.135 4.335 4.470 0.000 0.000 0.328 74 S C 1.370 176.042 174.600 0.121 0.000 1.165 74 S CA 1.325 59.579 58.200 0.089 0.000 0.941 74 S CB -2.148 61.125 63.200 0.122 0.000 0.951 74 S HN 2.306 nan 8.310 nan 0.000 0.539 75 G N -0.006 108.845 108.800 0.086 0.000 2.175 75 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 75 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 75 G C 0.081 175.024 174.900 0.073 0.000 0.979 75 G CA 0.353 45.505 45.100 0.088 0.000 0.663 75 G HN 0.817 nan 8.290 nan 0.000 0.533 76 I N 3.008 123.595 120.570 0.029 0.000 2.581 76 I HA 0.163 4.333 4.170 0.000 0.000 0.285 76 I C -1.239 174.866 176.117 -0.020 0.000 1.129 76 I CA -1.670 59.606 61.300 -0.040 0.000 1.397 76 I CB 0.477 38.315 38.000 -0.270 0.000 1.399 76 I HN -0.048 nan 8.210 nan 0.000 0.537 77 P HA -0.110 nan 4.420 nan 0.000 0.261 77 P C -0.611 176.457 177.300 -0.385 0.000 1.173 77 P CA 0.139 63.148 63.100 -0.150 0.000 0.760 77 P CB 0.525 32.171 31.700 -0.090 0.000 0.783 78 D N 2.504 122.606 120.400 -0.497 0.000 2.479 78 D HA 0.022 4.663 4.640 0.000 0.000 0.218 78 D C 0.981 176.954 176.300 -0.545 0.000 1.131 78 D CA -0.628 52.847 54.000 -0.874 0.000 0.916 78 D CB -0.182 40.230 40.800 -0.648 0.000 1.022 78 D HN 0.329 nan 8.370 nan 0.000 0.515 79 Y N 3.451 123.295 120.300 -0.759 0.000 2.193 79 Y HA -0.315 4.235 4.550 0.001 0.000 0.285 79 Y C 1.150 176.517 175.900 -0.889 0.000 1.166 79 Y CA 1.822 59.440 58.100 -0.804 0.000 1.181 79 Y CB -0.018 37.826 38.460 -1.027 0.000 0.976 79 Y HN 0.351 nan 8.280 nan 0.000 0.520 80 F N -0.320 119.338 119.950 -0.487 0.000 2.098 80 F HA -0.074 4.453 4.527 0.000 0.000 0.294 80 F C 2.252 177.792 175.800 -0.434 0.000 1.107 80 F CA 1.212 58.830 58.000 -0.637 0.000 1.234 80 F CB -0.638 38.023 39.000 -0.564 0.000 1.002 80 F HN -0.226 nan 8.300 nan 0.000 0.472 81 K N 0.517 120.881 120.400 -0.059 0.000 2.097 81 K HA -0.161 4.160 4.320 0.000 0.000 0.206 81 K C 1.915 178.515 176.600 -0.001 0.000 1.049 81 K CA 1.233 57.577 56.287 0.095 0.000 0.933 81 K CB -0.429 32.105 32.500 0.057 0.000 0.717 81 K HN 0.304 nan 8.250 nan 0.000 0.442 82 Q N -0.546 119.150 119.800 -0.172 0.000 2.291 82 Q HA -0.036 4.304 4.340 0.000 0.000 0.205 82 Q C 1.606 177.469 176.000 -0.227 0.000 0.970 82 Q CA 1.067 56.768 55.803 -0.171 0.000 0.876 82 Q CB 0.124 28.726 28.738 -0.227 0.000 0.935 82 Q HN 0.181 nan 8.270 nan 0.000 0.455 83 S N 0.007 115.469 115.700 -0.397 0.000 2.489 83 S HA 0.023 4.493 4.470 0.000 0.000 0.228 83 S C 0.263 174.687 174.600 -0.292 0.000 0.995 83 S CA 0.294 58.253 58.200 -0.403 0.000 0.934 83 S CB 0.025 62.953 63.200 -0.453 0.000 0.771 83 S HN 0.191 nan 8.310 nan 0.000 0.522 84 F N 2.153 122.138 119.950 0.060 0.000 2.382 84 F HA 0.245 4.772 4.527 0.000 0.000 0.331 84 F C -0.945 174.875 175.800 0.033 0.000 1.121 84 F CA -2.200 55.838 58.000 0.063 0.000 1.183 84 F CB 0.371 39.419 39.000 0.080 0.000 1.207 84 F HN -0.067 nan 8.300 nan 0.000 0.555 85 P HA -0.067 nan 4.420 nan 0.000 0.233 85 P C 0.635 178.073 177.300 0.231 0.000 1.167 85 P CA 0.997 64.255 63.100 0.264 0.000 0.770 85 P CB 0.239 32.023 31.700 0.139 0.000 0.837 86 E N 0.517 120.795 120.200 0.131 0.000 2.085 86 E HA 0.067 4.417 4.350 0.000 0.000 0.194 86 E C 1.454 178.103 176.600 0.082 0.000 0.994 86 E CA 1.576 58.021 56.400 0.076 0.000 0.801 86 E CB -0.839 28.874 29.700 0.021 0.000 0.743 86 E HN 0.377 nan 8.360 nan 0.000 0.453 87 G N -0.859 107.966 108.800 0.043 0.000 2.587 87 G HA2 0.010 3.971 3.960 0.000 0.000 0.212 87 G HA3 0.010 3.971 3.960 0.000 0.000 0.212 87 G C -0.500 174.414 174.900 0.023 0.000 1.327 87 G CA -0.470 44.611 45.100 -0.030 0.000 0.898 87 G HN 0.456 nan 8.290 nan 0.000 0.551 88 F N -2.718 117.235 119.950 0.005 0.000 2.817 88 F HA 0.871 5.398 4.527 0.000 0.000 0.317 88 F C -0.116 175.770 175.800 0.143 0.000 1.168 88 F CA -0.190 57.843 58.000 0.054 0.000 0.911 88 F CB 1.187 40.222 39.000 0.059 0.000 1.337 88 F HN 1.472 nan 8.300 nan 0.000 0.464 89 T N -1.396 113.423 114.554 0.442 0.000 2.901 89 T HA 0.804 5.154 4.350 0.000 0.000 0.293 89 T C -1.623 173.385 174.700 0.513 0.000 1.084 89 T CA -0.595 61.667 62.100 0.271 0.000 1.008 89 T CB 2.462 71.384 68.868 0.089 0.000 1.170 89 T HN 1.405 nan 8.240 nan 0.000 0.509 90 W N 0.681 122.118 121.300 0.229 0.000 3.118 90 W HA 0.720 5.380 4.660 0.000 0.000 0.328 90 W C -1.419 175.098 176.519 -0.003 0.000 1.239 90 W CA -0.979 56.441 57.345 0.125 0.000 1.176 90 W CB 1.038 30.607 29.460 0.181 0.000 1.433 90 W HN 1.053 nan 8.180 nan 0.000 0.562 91 E N 2.086 122.428 120.200 0.236 0.000 2.340 91 E HA 0.789 5.139 4.350 0.000 0.000 0.273 91 E C -1.434 175.258 176.600 0.153 0.000 0.891 91 E CA -1.114 55.349 56.400 0.104 0.000 0.757 91 E CB 3.661 33.372 29.700 0.018 0.000 1.231 91 E HN 0.570 nan 8.360 nan 0.000 0.439 92 R N 1.161 121.751 120.500 0.149 0.000 2.663 92 R HA 0.406 4.746 4.340 0.000 0.000 0.267 92 R C -1.678 174.667 176.300 0.075 0.000 1.038 92 R CA -0.390 55.769 56.100 0.098 0.000 0.886 92 R CB 2.591 32.993 30.300 0.170 0.000 1.249 92 R HN 0.662 nan 8.270 nan 0.000 0.463 93 T N 1.743 116.313 114.554 0.026 0.000 2.861 93 T HA 0.416 4.767 4.350 0.000 0.000 0.287 93 T C -1.141 173.561 174.700 0.003 0.000 1.003 93 T CA -0.372 61.759 62.100 0.051 0.000 0.977 93 T CB 1.817 70.721 68.868 0.060 0.000 0.996 93 T HN 0.484 nan 8.240 nan 0.000 0.448 94 T N 3.435 118.011 114.554 0.037 0.000 2.770 94 T HA 0.566 4.917 4.350 0.000 0.000 0.283 94 T C -0.384 174.250 174.700 -0.110 0.000 0.988 94 T CA -0.466 61.599 62.100 -0.059 0.000 0.957 94 T CB 0.359 69.218 68.868 -0.016 0.000 0.930 94 T HN 0.306 nan 8.240 nan 0.000 0.443 95 I N 3.822 124.246 120.570 -0.245 0.000 2.330 95 I HA 0.345 4.515 4.170 0.000 0.000 0.289 95 I C -0.518 175.378 176.117 -0.369 0.000 1.001 95 I CA -0.659 60.400 61.300 -0.401 0.000 1.193 95 I CB 0.457 38.256 38.000 -0.336 0.000 1.345 95 I HN 0.540 nan 8.210 nan 0.000 0.461 96 Y N 3.960 124.054 120.300 -0.344 0.000 2.301 96 Y HA 0.146 4.696 4.550 0.000 0.000 0.325 96 Y C 1.714 177.501 175.900 -0.188 0.000 1.203 96 Y CA -0.421 57.565 58.100 -0.191 0.000 1.255 96 Y CB 0.905 39.242 38.460 -0.206 0.000 1.232 96 Y HN 0.693 nan 8.280 nan 0.000 0.501 97 E N -0.215 120.010 120.200 0.041 0.000 2.265 97 E HA -0.201 4.149 4.350 0.000 0.000 0.196 97 E C 0.074 176.678 176.600 0.006 0.000 0.996 97 E CA 1.483 57.890 56.400 0.011 0.000 0.832 97 E CB -0.178 29.541 29.700 0.031 0.000 0.756 97 E HN 0.717 nan 8.360 nan 0.000 0.491 98 D N -0.259 120.150 120.400 0.016 0.000 2.460 98 D HA 0.154 4.794 4.640 0.000 0.000 0.229 98 D C 1.126 177.394 176.300 -0.053 0.000 1.170 98 D CA 0.146 54.140 54.000 -0.010 0.000 0.827 98 D CB 0.349 41.150 40.800 0.001 0.000 0.973 98 D HN 0.325 nan 8.370 nan 0.000 0.496 99 G N -0.767 107.981 108.800 -0.086 0.000 2.176 99 G HA2 -0.163 3.797 3.960 0.000 0.000 0.253 99 G HA3 -0.163 3.797 3.960 0.000 0.000 0.253 99 G C 0.491 175.293 174.900 -0.164 0.000 0.979 99 G CA 0.003 45.055 45.100 -0.081 0.000 0.641 99 G HN 0.839 nan 8.290 nan 0.000 0.530 100 A N -0.464 122.129 122.820 -0.379 0.000 2.322 100 A HA 0.788 5.108 4.320 0.000 0.000 0.269 100 A C -0.510 176.745 177.584 -0.547 0.000 1.094 100 A CA -0.086 51.532 52.037 -0.699 0.000 0.807 100 A CB 0.578 18.455 19.000 -1.872 0.000 1.047 100 A HN 0.793 nan 8.150 nan 0.000 0.487 101 Y N -0.258 119.857 120.300 -0.307 0.000 2.477 101 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 101 Y C -0.416 175.535 175.900 0.085 0.000 0.981 101 Y CA -0.578 57.500 58.100 -0.038 0.000 1.033 101 Y CB 2.296 40.744 38.460 -0.021 0.000 1.245 101 Y HN 0.662 nan 8.280 nan 0.000 0.455 102 L N 2.557 123.973 121.223 0.320 0.000 2.439 102 L HA 0.672 5.012 4.340 0.000 0.000 0.270 102 L C -1.167 175.837 176.870 0.222 0.000 0.972 102 L CA -0.124 54.908 54.840 0.321 0.000 0.836 102 L CB 1.665 43.982 42.059 0.430 0.000 1.255 102 L HN 0.662 nan 8.230 nan 0.000 0.404 103 T N 2.202 116.858 114.554 0.169 0.000 2.823 103 T HA 0.638 4.989 4.350 0.000 0.000 0.279 103 T C -0.581 174.171 174.700 0.086 0.000 0.998 103 T CA -0.371 61.797 62.100 0.113 0.000 0.994 103 T CB 1.670 70.585 68.868 0.077 0.000 0.960 103 T HN 0.568 nan 8.240 nan 0.000 0.448 104 T N 2.884 117.479 114.554 0.068 0.000 2.893 104 T HA 0.590 4.940 4.350 0.000 0.000 0.293 104 T C -0.992 173.634 174.700 -0.124 0.000 1.027 104 T CA -0.817 61.281 62.100 -0.005 0.000 0.988 104 T CB 1.945 70.855 68.868 0.070 0.000 1.043 104 T HN 0.458 nan 8.240 nan 0.000 0.461 105 Q N 2.246 121.912 119.800 -0.223 0.000 2.321 105 Q HA 0.542 4.883 4.340 0.000 0.000 0.270 105 Q C -1.372 174.355 176.000 -0.455 0.000 1.032 105 Q CA -0.575 55.062 55.803 -0.278 0.000 0.784 105 Q CB 1.538 30.187 28.738 -0.149 0.000 1.264 105 Q HN 0.557 nan 8.270 nan 0.000 0.448 106 Q N 2.644 122.028 119.800 -0.692 0.000 2.359 106 Q HA 0.418 4.759 4.340 0.000 0.000 0.274 106 Q C -1.585 174.127 176.000 -0.480 0.000 1.074 106 Q CA -0.437 54.900 55.803 -0.776 0.000 0.810 106 Q CB 2.188 29.925 28.738 -1.668 0.000 1.342 106 Q HN 0.901 nan 8.270 nan 0.000 0.427 107 E N 1.416 121.457 120.200 -0.266 0.000 2.210 107 E HA 0.514 4.865 4.350 0.000 0.000 0.266 107 E C -1.440 175.106 176.600 -0.090 0.000 0.883 107 E CA -0.362 55.953 56.400 -0.142 0.000 0.761 107 E CB 1.745 31.402 29.700 -0.073 0.000 1.156 107 E HN 0.467 nan 8.360 nan 0.000 0.412 108 T N 4.584 119.030 114.554 -0.181 0.000 2.809 108 T HA 0.374 4.725 4.350 0.000 0.000 0.284 108 T C -0.950 173.681 174.700 -0.114 0.000 0.992 108 T CA -0.812 61.198 62.100 -0.151 0.000 0.957 108 T CB 0.898 69.393 68.868 -0.621 0.000 0.942 108 T HN 0.463 nan 8.240 nan 0.000 0.439 109 K N 1.913 122.354 120.400 0.068 0.000 2.443 109 K HA 0.809 5.129 4.320 0.000 0.000 0.251 109 K C -1.556 175.112 176.600 0.114 0.000 0.972 109 K CA -1.208 55.142 56.287 0.106 0.000 0.833 109 K CB 1.820 34.356 32.500 0.060 0.000 1.317 109 K HN 0.332 nan 8.250 nan 0.000 0.441 110 L N 1.905 123.187 121.223 0.098 0.000 2.316 110 L HA 0.384 4.724 4.340 0.000 0.000 0.280 110 L C -1.552 175.294 176.870 -0.041 0.000 1.006 110 L CA -0.038 54.755 54.840 -0.078 0.000 0.836 110 L CB 1.284 43.132 42.059 -0.352 0.000 1.221 110 L HN 0.795 nan 8.230 nan 0.000 0.418 111 D N 4.583 124.954 120.400 -0.048 0.000 2.460 111 D HA 0.587 5.227 4.640 0.000 0.000 0.232 111 D C 0.707 176.983 176.300 -0.040 0.000 1.079 111 D CA 0.920 54.904 54.000 -0.027 0.000 0.864 111 D CB 1.008 41.802 40.800 -0.011 0.000 1.048 111 D HN 0.882 nan 8.370 nan 0.000 0.523 112 G N 4.582 113.360 108.800 -0.037 0.000 2.536 112 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 112 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 112 G C 0.475 175.340 174.900 -0.060 0.000 1.152 112 G CA 0.293 45.372 45.100 -0.036 0.000 0.970 112 G HN 0.721 nan 8.290 nan 0.000 0.549 113 N N 0.607 119.275 118.700 -0.053 0.000 2.389 113 N HA 0.323 5.064 4.740 0.000 0.000 0.260 113 N C -0.281 175.184 175.510 -0.075 0.000 1.191 113 N CA 0.654 53.665 53.050 -0.065 0.000 0.885 113 N CB 0.214 38.680 38.487 -0.036 0.000 1.162 113 N HN 0.923 nan 8.380 nan 0.000 0.512 114 C N 1.336 120.584 119.300 -0.087 0.000 2.364 114 C HA 0.536 4.997 4.460 0.000 0.000 0.324 114 C C -0.102 174.811 174.990 -0.129 0.000 1.234 114 C CA -0.895 58.065 59.018 -0.097 0.000 1.417 114 C CB -0.357 27.342 27.740 -0.069 0.000 2.101 114 C HN 0.422 nan 8.230 nan 0.000 0.466 115 L N 6.311 127.429 121.223 -0.174 0.000 2.319 115 L HA 0.501 4.841 4.340 0.000 0.000 0.280 115 L C -0.234 176.435 176.870 -0.335 0.000 1.099 115 L CA -0.135 54.582 54.840 -0.206 0.000 0.828 115 L CB 1.252 43.198 42.059 -0.188 0.000 1.150 115 L HN 0.444 nan 8.230 nan 0.000 0.442 116 V N 4.337 124.149 119.914 -0.170 0.000 2.409 116 V HA 0.366 4.487 4.120 0.000 0.000 0.291 116 V C -0.590 175.568 176.094 0.106 0.000 1.020 116 V CA -0.599 61.646 62.300 -0.091 0.000 0.848 116 V CB 1.164 33.016 31.823 0.048 0.000 0.990 116 V HN 0.441 nan 8.190 nan 0.000 0.430 117 Y N 3.177 123.530 120.300 0.089 0.000 2.352 117 Y HA 0.509 5.059 4.550 0.001 0.000 0.339 117 Y C 0.477 176.447 175.900 0.117 0.000 0.992 117 Y CA -1.019 57.126 58.100 0.075 0.000 1.100 117 Y CB 1.811 40.322 38.460 0.085 0.000 1.192 117 Y HN 0.515 nan 8.280 nan 0.000 0.458 118 N N 4.854 123.681 118.700 0.211 0.000 2.442 118 N HA 0.467 5.208 4.740 0.000 0.000 0.274 118 N C -1.304 174.217 175.510 0.019 0.000 1.002 118 N CA -0.333 52.801 53.050 0.140 0.000 0.910 118 N CB 2.049 40.578 38.487 0.070 0.000 1.244 118 N HN 0.587 nan 8.380 nan 0.000 0.492 119 I N 1.512 122.104 120.570 0.035 0.000 2.474 119 I HA 0.391 4.561 4.170 0.000 0.000 0.294 119 I C -0.067 176.028 176.117 -0.037 0.000 1.005 119 I CA -0.641 60.628 61.300 -0.052 0.000 1.113 119 I CB 1.898 39.896 38.000 -0.002 0.000 1.289 119 I HN 0.048 nan 8.210 nan 0.000 0.436 120 K N 6.533 126.882 120.400 -0.084 0.000 2.345 120 K HA 0.743 5.064 4.320 0.000 0.000 0.255 120 K C -1.256 175.316 176.600 -0.047 0.000 0.934 120 K CA -0.562 55.688 56.287 -0.061 0.000 0.801 120 K CB 2.720 35.181 32.500 -0.065 0.000 1.137 120 K HN 0.467 nan 8.250 nan 0.000 0.424 121 I N 3.723 124.278 120.570 -0.024 0.000 2.686 121 I HA 0.418 4.588 4.170 0.000 0.000 0.295 121 I C -1.153 174.982 176.117 0.031 0.000 1.114 121 I CA -0.917 60.402 61.300 0.033 0.000 1.038 121 I CB 1.904 39.979 38.000 0.126 0.000 1.238 121 I HN 0.361 nan 8.210 nan 0.000 0.420 122 L N 4.831 126.096 121.223 0.070 0.000 2.439 122 L HA 0.690 5.030 4.340 0.000 0.000 0.270 122 L C -0.247 176.707 176.870 0.141 0.000 0.972 122 L CA -0.451 54.437 54.840 0.080 0.000 0.836 122 L CB 2.087 44.176 42.059 0.050 0.000 1.255 122 L HN 0.696 nan 8.230 nan 0.000 0.404 123 G N 1.573 110.478 108.800 0.174 0.000 2.482 123 G HA2 0.718 4.678 3.960 0.000 0.000 0.317 123 G HA3 0.718 4.678 3.960 0.000 0.000 0.317 123 G C -0.931 174.137 174.900 0.280 0.000 1.241 123 G CA -0.535 44.735 45.100 0.283 0.000 0.967 123 G HN 0.816 nan 8.290 nan 0.000 0.482 124 C N 0.296 119.783 119.300 0.312 0.000 3.288 124 C HA 0.751 5.211 4.460 0.000 0.000 0.318 124 C C 0.274 175.346 174.990 0.137 0.000 1.356 124 C CA -1.042 58.107 59.018 0.218 0.000 1.359 124 C CB 1.344 29.156 27.740 0.121 0.000 1.688 124 C HN 0.847 nan 8.230 nan 0.000 0.467 125 N N -0.894 117.878 118.700 0.119 0.000 2.714 125 N HA -0.180 4.560 4.740 0.000 0.000 0.250 125 N C -0.766 174.723 175.510 -0.034 0.000 1.117 125 N CA 1.148 54.229 53.050 0.051 0.000 0.719 125 N CB -1.656 36.866 38.487 0.059 0.000 1.081 125 N HN 0.809 nan 8.380 nan 0.000 0.557 126 F N 1.985 121.918 119.950 -0.028 0.000 2.467 126 F HA 0.218 4.745 4.527 0.001 0.000 0.362 126 F C -1.222 174.550 175.800 -0.048 0.000 1.090 126 F CA -1.581 56.367 58.000 -0.087 0.000 1.202 126 F CB 0.372 39.269 39.000 -0.171 0.000 1.113 126 F HN -0.098 nan 8.300 nan 0.000 0.541 127 P HA -0.002 nan 4.420 nan 0.000 0.267 127 P C -2.056 175.289 177.300 0.075 0.000 1.205 127 P CA -1.116 62.021 63.100 0.062 0.000 0.765 127 P CB 0.587 32.306 31.700 0.031 0.000 0.828 128 P HA -0.143 nan 4.420 nan 0.000 0.220 128 P C 0.606 177.929 177.300 0.039 0.000 1.148 128 P CA 1.314 64.446 63.100 0.054 0.000 0.803 128 P CB 0.214 31.943 31.700 0.048 0.000 0.782 129 N N -0.345 118.374 118.700 0.033 0.000 2.230 129 N HA 0.087 4.827 4.740 0.000 0.000 0.202 129 N C 1.131 176.653 175.510 0.020 0.000 1.119 129 N CA 0.173 53.237 53.050 0.022 0.000 0.851 129 N CB 0.377 38.875 38.487 0.019 0.000 0.990 129 N HN 0.133 nan 8.380 nan 0.000 0.497 130 G N 1.746 110.563 108.800 0.028 0.000 2.572 130 G HA2 0.162 4.122 3.960 0.000 0.000 0.261 130 G HA3 0.162 4.122 3.960 0.000 0.000 0.261 130 G C -1.108 173.800 174.900 0.014 0.000 1.197 130 G CA -0.811 44.304 45.100 0.024 0.000 0.870 130 G HN -0.046 nan 8.290 nan 0.000 0.548 131 P HA -0.088 nan 4.420 nan 0.000 0.219 131 P C 1.164 178.450 177.300 -0.024 0.000 1.146 131 P CA 0.417 63.507 63.100 -0.017 0.000 0.808 131 P CB 0.111 31.792 31.700 -0.031 0.000 0.779 135 K N 1.095 121.489 120.400 -0.010 0.000 3.150 135 K HA -0.191 4.130 4.320 0.000 0.000 0.267 135 K C 0.437 177.026 176.600 -0.019 0.000 1.028 135 K CA 0.647 56.926 56.287 -0.014 0.000 0.753 135 K CB -0.597 31.892 32.500 -0.017 0.000 1.288 135 K HN 0.020 nan 8.250 nan 0.000 0.473 136 K N 0.005 120.387 120.400 -0.029 0.000 2.358 136 K HA 0.025 4.345 4.320 0.000 0.000 0.200 136 K C 0.804 177.370 176.600 -0.057 0.000 1.030 136 K CA 0.571 56.837 56.287 -0.036 0.000 1.097 136 K CB 0.751 33.232 32.500 -0.032 0.000 0.862 136 K HN 0.537 nan 8.250 nan 0.000 0.534 137 T N -0.675 113.835 114.554 -0.073 0.000 2.904 137 T HA 0.278 4.628 4.350 0.000 0.000 0.290 137 T C 0.378 175.019 174.700 -0.098 0.000 1.018 137 T CA -0.483 61.546 62.100 -0.119 0.000 1.075 137 T CB 1.264 70.022 68.868 -0.184 0.000 0.986 137 T HN 0.010 nan 8.240 nan 0.000 0.523 138 Q N 0.985 120.715 119.800 -0.117 0.000 2.470 138 Q HA 0.503 4.843 4.340 0.000 0.000 0.389 138 Q C 0.540 176.501 176.000 -0.064 0.000 0.888 138 Q CA -0.529 55.235 55.803 -0.066 0.000 1.106 138 Q CB 0.763 29.471 28.738 -0.049 0.000 1.368 138 Q HN 1.303 nan 8.270 nan 0.000 0.403 139 G N 0.249 108.977 108.800 -0.119 0.000 2.756 139 G HA2 -0.222 3.738 3.960 0.000 0.000 0.678 139 G HA3 -0.222 3.738 3.960 0.000 0.000 0.678 139 G C -1.251 173.538 174.900 -0.185 0.000 1.349 139 G CA -1.050 44.000 45.100 -0.083 0.000 0.847 139 G HN 0.269 nan 8.290 nan 0.000 0.548 140 W N 0.035 121.383 121.300 0.080 0.000 2.448 140 W HA 0.651 5.312 4.660 0.000 0.000 0.339 140 W C 0.500 177.066 176.519 0.079 0.000 1.124 140 W CA -0.411 56.982 57.345 0.081 0.000 1.262 140 W CB 1.296 30.791 29.460 0.057 0.000 1.251 140 W HN 0.795 nan 8.180 nan 0.000 0.597 141 E N 3.334 123.750 120.200 0.360 0.000 2.318 141 E HA 0.307 4.657 4.350 0.000 0.000 0.265 141 E C -1.979 174.738 176.600 0.194 0.000 1.069 141 E CA -1.836 54.700 56.400 0.228 0.000 0.893 141 E CB 0.408 30.215 29.700 0.178 0.000 1.076 141 E HN -0.019 nan 8.360 nan 0.000 0.414 142 P HA 0.059 nan 4.420 nan 0.000 0.271 142 P C -0.532 176.801 177.300 0.054 0.000 1.233 142 P CA -0.340 62.804 63.100 0.072 0.000 0.789 142 P CB 0.385 32.108 31.700 0.038 0.000 0.951 143 C N -0.965 118.354 119.300 0.031 0.000 3.236 143 C HA 0.744 5.204 4.460 0.000 0.000 0.312 143 C C -0.539 174.445 174.990 -0.010 0.000 1.374 143 C CA -0.834 58.193 59.018 0.015 0.000 1.455 143 C CB 1.260 29.008 27.740 0.014 0.000 1.834 143 C HN 0.766 nan 8.230 nan 0.000 0.460 144 C N 1.958 121.253 119.300 -0.008 0.000 2.344 144 C HA 0.665 5.125 4.460 0.000 0.000 0.326 144 C C -0.004 175.020 174.990 0.057 0.000 1.201 144 C CA 0.169 59.179 59.018 -0.013 0.000 1.410 144 C CB -0.530 27.182 27.740 -0.048 0.000 2.070 144 C HN 1.085 nan 8.230 nan 0.000 0.445 148 Y N -1.941 118.128 120.300 -0.384 0.000 2.592 148 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 148 Y C -0.458 175.374 175.900 -0.112 0.000 1.136 148 Y CA -1.196 56.797 58.100 -0.179 0.000 1.042 148 Y CB 1.174 39.638 38.460 0.006 0.000 1.325 148 Y HN 0.543 nan 8.280 nan 0.000 0.457 149 T N 0.377 114.940 114.554 0.016 0.000 2.913 149 T HA 0.725 5.075 4.350 0.000 0.000 0.287 149 T C -0.527 174.199 174.700 0.043 0.000 1.008 149 T CA -0.711 61.347 62.100 -0.070 0.000 1.067 149 T CB 1.788 70.626 68.868 -0.050 0.000 0.996 149 T HN 1.007 nan 8.240 nan 0.000 0.513 150 R N 1.014 121.504 120.500 -0.018 0.000 2.560 150 R HA 0.248 4.589 4.340 0.000 0.000 0.267 150 R C -1.351 174.950 176.300 0.001 0.000 1.150 150 R CA -0.381 55.741 56.100 0.036 0.000 0.997 150 R CB 0.883 31.236 30.300 0.089 0.000 1.250 150 R HN 0.841 nan 8.270 nan 0.000 0.433 151 D N 3.243 123.652 120.400 0.015 0.000 2.708 151 D HA -0.194 4.446 4.640 0.000 0.000 0.236 151 D C 0.696 176.999 176.300 0.006 0.000 1.146 151 D CA 2.127 56.134 54.000 0.011 0.000 0.662 151 D CB -0.898 39.908 40.800 0.011 0.000 1.059 151 D HN 1.091 nan 8.370 nan 0.000 0.428 152 G N -2.174 106.628 108.800 0.003 0.000 2.179 152 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 152 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 152 G C 0.461 175.367 174.900 0.010 0.000 0.977 152 G CA 1.121 46.228 45.100 0.011 0.000 0.641 152 G HN 1.232 nan 8.290 nan 0.000 0.533 153 V N -2.943 116.944 119.914 -0.045 0.000 3.158 153 V HA 0.923 5.044 4.120 0.000 0.000 0.311 153 V C -0.069 175.843 176.094 -0.304 0.000 1.181 153 V CA -1.466 60.770 62.300 -0.108 0.000 1.054 153 V CB 2.068 33.870 31.823 -0.035 0.000 1.085 153 V HN 0.794 nan 8.190 nan 0.000 0.446 154 L N 1.420 122.322 121.223 -0.535 0.000 2.295 154 L HA 0.787 5.127 4.340 0.000 0.000 0.285 154 L C -0.279 176.412 176.870 -0.299 0.000 1.035 154 L CA 0.285 54.781 54.840 -0.574 0.000 0.806 154 L CB 0.728 42.166 42.059 -1.035 0.000 1.214 154 L HN 1.000 nan 8.230 nan 0.000 0.426 155 C N 2.801 121.823 119.300 -0.462 0.000 2.399 155 C HA 0.978 5.439 4.460 0.000 0.000 0.348 155 C C 0.543 175.211 174.990 -0.537 0.000 1.183 155 C CA -0.533 58.164 59.018 -0.535 0.000 2.023 155 C CB 1.032 28.293 27.740 -0.798 0.000 2.361 155 C HN 0.988 nan 8.230 nan 0.000 0.521 156 G N 0.723 109.333 108.800 -0.317 0.000 2.706 156 G HA2 0.671 4.631 3.960 0.000 0.000 0.297 156 G HA3 0.671 4.631 3.960 0.000 0.000 0.297 156 G C -2.029 172.843 174.900 -0.047 0.000 1.403 156 G CA -0.231 44.791 45.100 -0.130 0.000 0.954 156 G HN 0.700 nan 8.290 nan 0.000 0.500 157 Q N -0.131 119.708 119.800 0.064 0.000 2.315 157 Q HA 0.678 5.018 4.340 0.000 0.000 0.273 157 Q C -1.338 174.731 176.000 0.115 0.000 1.053 157 Q CA -0.724 55.170 55.803 0.152 0.000 0.817 157 Q CB 3.040 31.952 28.738 0.291 0.000 1.326 157 Q HN 0.545 nan 8.270 nan 0.000 0.423 158 T N 1.504 116.125 114.554 0.113 0.000 2.894 158 T HA 0.568 4.918 4.350 0.000 0.000 0.309 158 T C -0.764 173.943 174.700 0.012 0.000 1.208 158 T CA -0.588 61.537 62.100 0.041 0.000 1.016 158 T CB 1.212 70.082 68.868 0.002 0.000 1.192 158 T HN 0.336 nan 8.240 nan 0.000 0.491 162 L N 2.373 123.606 121.223 0.017 0.000 2.326 162 L HA 0.378 4.719 4.340 0.000 0.000 0.278 162 L C 0.363 177.163 176.870 -0.117 0.000 1.092 162 L CA -0.355 54.278 54.840 -0.345 0.000 0.810 162 L CB 1.342 43.090 42.059 -0.518 0.000 1.153 162 L HN 0.734 nan 8.230 nan 0.000 0.439 163 K N 2.035 122.333 120.400 -0.170 0.000 2.174 163 K HA 0.446 4.767 4.320 0.000 0.000 0.275 163 K C -0.918 175.542 176.600 -0.233 0.000 1.015 163 K CA -0.511 55.622 56.287 -0.256 0.000 0.933 163 K CB 1.216 33.630 32.500 -0.144 0.000 1.025 163 K HN 0.501 nan 8.250 nan 0.000 0.463 164 C N 0.810 119.951 119.300 -0.264 0.000 2.771 164 C HA 0.496 4.956 4.460 0.000 0.000 0.333 164 C C 1.822 176.731 174.990 -0.136 0.000 1.267 164 C CA -0.679 58.241 59.018 -0.163 0.000 1.721 164 C CB 1.364 29.024 27.740 -0.133 0.000 2.222 164 C HN 0.991 nan 8.230 nan 0.000 0.485 165 A N 0.750 123.518 122.820 -0.088 0.000 1.902 165 A HA -0.141 4.179 4.320 0.000 0.000 0.217 165 A C 1.609 179.157 177.584 -0.060 0.000 1.181 165 A CA 1.981 53.980 52.037 -0.064 0.000 0.623 165 A CB -0.541 18.433 19.000 -0.043 0.000 0.818 165 A HN 0.934 nan 8.150 nan 0.000 0.443 166 D N -0.967 119.398 120.400 -0.058 0.000 2.311 166 D HA 0.010 4.650 4.640 0.000 0.000 0.212 166 D C 1.429 177.699 176.300 -0.050 0.000 0.972 166 D CA 1.431 55.405 54.000 -0.044 0.000 0.887 166 D CB -0.311 40.468 40.800 -0.035 0.000 0.915 166 D HN 0.763 nan 8.370 nan 0.000 0.497 167 G N 0.353 109.099 108.800 -0.089 0.000 2.176 167 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 167 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 167 G C 0.281 175.100 174.900 -0.134 0.000 0.986 167 G CA -0.275 44.767 45.100 -0.097 0.000 0.643 167 G HN 0.216 nan 8.290 nan 0.000 0.522 168 N N 0.493 119.113 118.700 -0.133 0.000 2.408 168 N HA 0.470 5.211 4.740 0.000 0.000 0.260 168 N C -0.358 175.002 175.510 -0.251 0.000 1.242 168 N CA 0.129 53.131 53.050 -0.081 0.000 0.959 168 N CB 0.381 38.850 38.487 -0.031 0.000 1.201 168 N HN 0.395 nan 8.380 nan 0.000 0.511 169 H N 0.266 119.335 119.070 -0.001 0.000 2.821 169 H HA 0.346 4.902 4.556 0.000 0.000 0.373 169 H C -0.842 174.490 175.328 0.007 0.000 1.165 169 H CA -0.659 55.387 56.048 -0.002 0.000 1.154 169 H CB 2.460 32.229 29.762 0.012 0.000 1.765 169 H HN 0.248 nan 8.280 nan 0.000 0.549 170 L N 2.542 123.837 121.223 0.119 0.000 2.298 170 L HA 0.269 4.609 4.340 0.000 0.000 0.284 170 L C 0.258 177.218 176.870 0.151 0.000 1.013 170 L CA -0.298 54.609 54.840 0.110 0.000 0.824 170 L CB 1.142 43.253 42.059 0.086 0.000 1.221 170 L HN 0.741 nan 8.230 nan 0.000 0.418 171 T N 1.684 116.315 114.554 0.128 0.000 2.934 171 T HA 0.779 5.129 4.350 0.000 0.000 0.283 171 T C 0.055 174.778 174.700 0.038 0.000 1.005 171 T CA -0.290 61.870 62.100 0.101 0.000 1.041 171 T CB 1.327 70.225 68.868 0.050 0.000 1.042 171 T HN 0.947 nan 8.240 nan 0.000 0.505 172 C N 0.706 119.990 119.300 -0.028 0.000 3.291 172 C HA 0.835 5.295 4.460 0.000 0.000 0.316 172 C C -1.188 173.750 174.990 -0.087 0.000 1.391 172 C CA -0.990 57.901 59.018 -0.212 0.000 1.394 172 C CB 0.771 28.086 27.740 -0.708 0.000 1.744 172 C HN 1.194 nan 8.230 nan 0.000 0.461 173 H N 0.846 119.781 119.070 -0.225 0.000 2.658 173 H HA 0.807 5.363 4.556 0.000 0.000 0.337 173 H C -1.626 173.613 175.328 -0.148 0.000 1.009 173 H CA -0.871 55.092 56.048 -0.141 0.000 1.231 173 H CB 1.119 30.823 29.762 -0.097 0.000 1.508 173 H HN 0.694 nan 8.280 nan 0.000 0.517 174 L N 5.573 126.881 121.223 0.143 0.000 2.309 174 L HA 0.519 4.860 4.340 0.000 0.000 0.282 174 L C 0.142 176.975 176.870 -0.062 0.000 1.036 174 L CA -0.381 54.431 54.840 -0.046 0.000 0.806 174 L CB 1.049 43.049 42.059 -0.099 0.000 1.220 174 L HN 0.538 nan 8.230 nan 0.000 0.429 175 R N 2.262 122.671 120.500 -0.151 0.000 2.435 175 R HA 0.634 4.974 4.340 0.000 0.000 0.308 175 R C -1.111 175.108 176.300 -0.134 0.000 0.975 175 R CA -0.505 55.509 56.100 -0.143 0.000 0.867 175 R CB 1.410 31.592 30.300 -0.197 0.000 1.171 175 R HN 0.519 nan 8.270 nan 0.000 0.470 176 T N 0.977 115.418 114.554 -0.188 0.000 2.887 176 T HA 0.463 4.814 4.350 0.000 0.000 0.288 176 T C -0.191 174.276 174.700 -0.388 0.000 1.021 176 T CA -0.502 61.406 62.100 -0.320 0.000 1.000 176 T CB 2.190 70.709 68.868 -0.582 0.000 1.034 176 T HN 0.291 nan 8.240 nan 0.000 0.467 177 T N 2.511 116.853 114.554 -0.354 0.000 2.840 177 T HA 0.498 4.849 4.350 0.000 0.000 0.287 177 T C -1.255 173.305 174.700 -0.235 0.000 0.991 177 T CA -0.480 61.466 62.100 -0.255 0.000 0.964 177 T CB 0.337 69.145 68.868 -0.100 0.000 0.954 177 T HN 0.430 nan 8.240 nan 0.000 0.438 178 Y N 2.100 122.430 120.300 0.051 0.000 2.330 178 Y HA 0.570 5.120 4.550 0.001 0.000 0.336 178 Y C 0.939 176.964 175.900 0.208 0.000 1.036 178 Y CA -1.060 57.165 58.100 0.208 0.000 1.125 178 Y CB 1.281 39.845 38.460 0.174 0.000 1.194 178 Y HN 0.297 nan 8.280 nan 0.000 0.469 179 R N 1.909 122.682 120.500 0.454 0.000 2.371 179 R HA 0.318 4.658 4.340 0.000 0.000 0.312 179 R C -0.543 175.946 176.300 0.314 0.000 0.980 179 R CA -0.570 55.732 56.100 0.337 0.000 0.867 179 R CB 1.752 32.179 30.300 0.211 0.000 1.163 179 R HN 0.624 nan 8.270 nan 0.000 0.492 180 S N 1.387 117.202 115.700 0.192 0.000 2.572 180 S HA 0.054 4.525 4.470 0.000 0.000 0.279 180 S C 0.913 175.522 174.600 0.015 0.000 1.341 180 S CA -0.136 58.016 58.200 -0.080 0.000 1.043 180 S CB 0.695 63.580 63.200 -0.526 0.000 0.887 180 S HN 0.569 nan 8.310 nan 0.000 0.516 181 K N 1.686 122.092 120.400 0.010 0.000 2.444 181 K HA 0.136 4.456 4.320 0.000 0.000 0.193 181 K C 0.378 176.969 176.600 -0.015 0.000 1.024 181 K CA 0.367 56.663 56.287 0.016 0.000 1.077 181 K CB 0.167 32.682 32.500 0.025 0.000 0.833 181 K HN 0.440 nan 8.250 nan 0.000 0.517 182 K N 0.904 121.268 120.400 -0.060 0.000 2.118 182 K HA 0.323 4.643 4.320 0.000 0.000 0.264 182 K C -0.416 176.158 176.600 -0.042 0.000 1.000 182 K CA -0.482 55.769 56.287 -0.060 0.000 0.929 182 K CB 1.406 33.842 32.500 -0.107 0.000 1.021 182 K HN -0.021 nan 8.250 nan 0.000 0.463 183 A N 1.333 124.139 122.820 -0.024 0.000 2.440 183 A HA 0.272 4.592 4.320 0.000 0.000 0.251 183 A C 1.096 178.674 177.584 -0.010 0.000 1.089 183 A CA 0.380 52.413 52.037 -0.008 0.000 0.779 183 A CB 0.519 19.517 19.000 -0.003 0.000 1.022 183 A HN 0.897 nan 8.150 nan 0.000 0.492 184 A N 2.242 125.068 122.820 0.011 0.000 2.084 184 A HA -0.168 4.152 4.320 0.000 0.000 0.221 184 A C 1.863 179.453 177.584 0.010 0.000 1.161 184 A CA 1.964 54.016 52.037 0.024 0.000 0.653 184 A CB -0.452 18.573 19.000 0.041 0.000 0.802 184 A HN 0.888 nan 8.150 nan 0.000 0.457 185 K N -0.378 120.024 120.400 0.004 0.000 2.211 185 K HA 0.060 4.380 4.320 0.000 0.000 0.203 185 K C 1.611 178.207 176.600 -0.005 0.000 1.050 185 K CA 1.043 57.331 56.287 0.002 0.000 0.945 185 K CB -0.180 32.322 32.500 0.002 0.000 0.732 185 K HN 0.397 nan 8.250 nan 0.000 0.451 186 A N 0.696 123.508 122.820 -0.015 0.000 2.379 186 A HA 0.204 4.524 4.320 0.000 0.000 0.236 186 A C -0.173 177.388 177.584 -0.038 0.000 1.272 186 A CA -0.044 51.980 52.037 -0.022 0.000 0.886 186 A CB 0.079 19.064 19.000 -0.024 0.000 0.962 186 A HN 0.004 nan 8.150 nan 0.000 0.504 187 L N -1.206 119.995 121.223 -0.037 0.000 2.354 187 L HA 0.677 5.017 4.340 0.000 0.000 0.269 187 L C 0.509 177.365 176.870 -0.023 0.000 1.005 187 L CA -0.152 54.656 54.840 -0.053 0.000 0.819 187 L CB 1.132 43.147 42.059 -0.075 0.000 1.311 187 L HN 0.372 nan 8.230 nan 0.000 0.423 191 P HA 0.273 nan 4.420 nan 0.000 0.275 191 P C -0.280 177.238 177.300 0.364 0.000 1.266 191 P CA -0.453 62.793 63.100 0.243 0.000 0.793 191 P CB 0.702 32.553 31.700 0.252 0.000 1.074 192 F N 2.157 122.211 119.950 0.173 0.000 2.607 192 F HA 0.095 4.623 4.527 0.000 0.000 0.374 192 F C 0.970 176.868 175.800 0.164 0.000 1.104 192 F CA 1.064 59.124 58.000 0.100 0.000 1.296 192 F CB 0.207 39.200 39.000 -0.013 0.000 1.085 192 F HN 0.447 nan 8.300 nan 0.000 0.584 193 H N 3.220 121.953 119.070 -0.563 0.000 2.883 193 H HA 0.419 4.976 4.556 0.001 0.000 0.277 193 H C -1.921 172.888 175.328 -0.866 0.000 1.451 193 H CA -1.211 54.557 56.048 -0.467 0.000 1.157 193 H CB 0.624 30.211 29.762 -0.291 0.000 1.851 193 H HN 0.497 nan 8.280 nan 0.000 0.566 194 F N -0.199 119.656 119.950 -0.159 0.000 2.618 194 F HA 0.600 5.128 4.527 0.000 0.000 0.332 194 F C 0.303 175.963 175.800 -0.233 0.000 1.061 194 F CA -0.908 56.953 58.000 -0.232 0.000 0.974 194 F CB 2.357 41.295 39.000 -0.104 0.000 1.310 194 F HN 0.533 nan 8.300 nan 0.000 0.491 195 S N 0.818 116.475 115.700 -0.073 0.000 2.720 195 S HA 0.358 4.828 4.470 0.000 0.000 0.278 195 S C -1.763 172.540 174.600 -0.495 0.000 1.172 195 S CA -0.841 57.173 58.200 -0.309 0.000 1.019 195 S CB 0.466 63.466 63.200 -0.335 0.000 1.049 195 S HN 0.503 nan 8.310 nan 0.000 0.483 196 D N 3.388 123.520 120.400 -0.447 0.000 2.255 196 D HA 0.406 5.047 4.640 0.000 0.000 0.249 196 D C -0.286 175.663 176.300 -0.586 0.000 1.078 196 D CA 0.208 53.979 54.000 -0.383 0.000 0.896 196 D CB 0.611 41.288 40.800 -0.203 0.000 1.194 196 D HN 0.576 nan 8.370 nan 0.000 0.429 197 H N 1.056 120.075 119.070 -0.085 0.000 2.806 197 H HA 0.420 4.977 4.556 0.000 0.000 0.367 197 H C -0.510 174.770 175.328 -0.080 0.000 1.136 197 H CA -0.590 55.398 56.048 -0.100 0.000 1.178 197 H CB 2.133 31.812 29.762 -0.138 0.000 1.718 197 H HN 0.276 nan 8.280 nan 0.000 0.540 198 R N 2.989 123.513 120.500 0.040 0.000 2.629 198 R HA 0.225 4.566 4.340 0.000 0.000 0.275 198 R C -2.996 173.262 176.300 -0.071 0.000 1.719 198 R CA -1.507 54.593 56.100 -0.001 0.000 1.472 198 R CB 0.996 31.293 30.300 -0.006 0.000 1.237 198 R HN 0.324 nan 8.270 nan 0.000 0.589 199 P HA 0.152 nan 4.420 nan 0.000 0.282 199 P C -1.225 176.074 177.300 -0.001 0.000 1.262 199 P CA -0.034 63.031 63.100 -0.059 0.000 0.773 199 P CB 1.405 33.083 31.700 -0.036 0.000 0.879 200 E N 2.778 122.925 120.200 -0.088 0.000 2.308 200 E HA 0.435 4.785 4.350 0.000 0.000 0.275 200 E C -0.546 176.203 176.600 0.249 0.000 0.890 200 E CA -0.813 55.650 56.400 0.104 0.000 0.754 200 E CB 2.098 31.905 29.700 0.179 0.000 1.207 200 E HN 0.415 nan 8.360 nan 0.000 0.426 201 I N 3.168 123.890 120.570 0.253 0.000 2.312 201 I HA 0.047 4.217 4.170 0.000 0.000 0.291 201 I C 1.187 177.432 176.117 0.212 0.000 1.031 201 I CA -0.248 61.207 61.300 0.258 0.000 1.293 201 I CB 1.024 39.188 38.000 0.274 0.000 1.403 201 I HN 0.466 nan 8.210 nan 0.000 0.484 202 V N 2.586 122.611 119.914 0.186 0.000 3.660 202 V HA 0.328 4.448 4.120 0.000 0.000 0.276 202 V C 0.439 176.561 176.094 0.046 0.000 1.317 202 V CA 0.338 62.696 62.300 0.098 0.000 1.097 202 V CB -0.408 31.430 31.823 0.026 0.000 0.863 202 V HN 0.784 nan 8.190 nan 0.000 0.438 203 K N 0.075 120.502 120.400 0.044 0.000 2.583 203 K HA 0.618 4.938 4.320 0.000 0.000 0.260 203 K C -2.201 174.350 176.600 -0.082 0.000 0.931 203 K CA -0.475 55.800 56.287 -0.019 0.000 0.849 203 K CB 2.864 35.343 32.500 -0.035 0.000 1.347 203 K HN -0.004 nan 8.250 nan 0.000 0.425 204 V N 2.941 122.763 119.914 -0.154 0.000 2.531 204 V HA 0.601 4.722 4.120 0.000 0.000 0.301 204 V C -0.451 175.453 176.094 -0.317 0.000 1.034 204 V CA -0.430 61.655 62.300 -0.359 0.000 0.865 204 V CB 1.474 33.114 31.823 -0.304 0.000 0.995 204 V HN 0.976 nan 8.190 nan 0.000 0.424 205 S N 2.010 117.471 115.700 -0.399 0.000 2.819 205 S HA 0.644 5.115 4.470 0.000 0.000 0.299 205 S C -0.494 173.942 174.600 -0.273 0.000 1.192 205 S CA -0.697 57.344 58.200 -0.264 0.000 0.847 205 S CB 1.668 64.758 63.200 -0.183 0.000 1.224 205 S HN 0.795 nan 8.310 nan 0.000 0.537 206 E N 0.985 121.078 120.200 -0.178 0.000 2.230 206 E HA -0.239 4.111 4.350 0.000 0.000 0.206 206 E C -0.364 176.149 176.600 -0.146 0.000 1.309 206 E CA 0.663 56.978 56.400 -0.142 0.000 0.697 206 E CB -2.047 27.573 29.700 -0.132 0.000 1.146 206 E HN 0.885 nan 8.360 nan 0.000 0.363 207 N N -0.481 118.139 118.700 -0.133 0.000 2.725 207 N HA -0.229 4.511 4.740 0.000 0.000 0.251 207 N C 0.528 175.954 175.510 -0.141 0.000 1.031 207 N CA 2.273 55.255 53.050 -0.112 0.000 0.720 207 N CB -1.197 37.245 38.487 -0.074 0.000 0.930 207 N HN 0.993 nan 8.380 nan 0.000 0.543 208 G N -0.979 107.684 108.800 -0.228 0.000 2.273 208 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 208 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 208 G C 0.735 175.464 174.900 -0.285 0.000 1.047 208 G CA 1.309 46.233 45.100 -0.294 0.000 0.869 208 G HN 1.395 nan 8.290 nan 0.000 0.502 209 T N -3.869 110.472 114.554 -0.355 0.000 3.016 209 T HA 0.558 4.909 4.350 0.000 0.000 0.271 209 T C 0.330 174.888 174.700 -0.238 0.000 0.968 209 T CA 0.452 62.463 62.100 -0.149 0.000 0.891 209 T CB 0.646 69.479 68.868 -0.059 0.000 1.149 209 T HN 0.947 nan 8.240 nan 0.000 0.524 210 L N 1.783 122.668 121.223 -0.563 0.000 2.349 210 L HA 0.751 5.092 4.340 0.000 0.000 0.278 210 L C -2.038 174.400 176.870 -0.719 0.000 0.996 210 L CA -1.406 53.188 54.840 -0.411 0.000 0.825 210 L CB 1.082 42.994 42.059 -0.246 0.000 1.243 210 L HN 0.131 nan 8.230 nan 0.000 0.412 211 F N 3.062 122.838 119.950 -0.290 0.000 2.477 211 F HA 0.433 4.960 4.527 0.001 0.000 0.335 211 F C 0.256 175.980 175.800 -0.126 0.000 1.130 211 F CA -0.649 57.179 58.000 -0.286 0.000 0.948 211 F CB 1.676 40.306 39.000 -0.617 0.000 1.154 211 F HN 0.447 nan 8.300 nan 0.000 0.439 212 E N 3.751 123.994 120.200 0.072 0.000 2.089 212 E HA 0.186 4.537 4.350 0.000 0.000 0.284 212 E C -0.996 175.704 176.600 0.166 0.000 1.023 212 E CA -0.360 56.093 56.400 0.089 0.000 0.819 212 E CB 0.865 30.590 29.700 0.040 0.000 1.076 212 E HN 0.728 nan 8.360 nan 0.000 0.396 213 Q N 4.533 124.452 119.800 0.197 0.000 2.340 213 Q HA 0.204 4.544 4.340 0.000 0.000 0.268 213 Q C -1.176 174.978 176.000 0.256 0.000 1.031 213 Q CA -0.868 55.082 55.803 0.246 0.000 0.804 213 Q CB 1.068 29.958 28.738 0.254 0.000 1.286 213 Q HN 0.685 nan 8.270 nan 0.000 0.448 214 H N 1.562 120.698 119.070 0.110 0.000 2.771 214 H HA 0.706 5.263 4.556 0.001 0.000 0.367 214 H C -1.464 173.918 175.328 0.091 0.000 1.172 214 H CA -0.794 55.308 56.048 0.090 0.000 1.186 214 H CB 2.221 32.026 29.762 0.073 0.000 1.790 214 H HN 0.807 nan 8.280 nan 0.000 0.556 215 E N 0.902 121.036 120.200 -0.111 0.000 2.390 215 E HA 0.394 4.744 4.350 0.000 0.000 0.280 215 E C -1.708 174.877 176.600 -0.025 0.000 0.992 215 E CA -0.683 55.624 56.400 -0.154 0.000 0.790 215 E CB 2.116 31.780 29.700 -0.059 0.000 1.248 215 E HN 0.824 nan 8.360 nan 0.000 0.447 216 S N 1.255 116.943 115.700 -0.021 0.000 2.536 216 S HA 0.798 5.268 4.470 0.000 0.000 0.287 216 S C -0.999 173.611 174.600 0.016 0.000 1.101 216 S CA -0.681 57.532 58.200 0.022 0.000 0.950 216 S CB 1.840 65.061 63.200 0.034 0.000 1.056 216 S HN 0.291 nan 8.310 nan 0.000 0.481 217 S N 1.157 116.863 115.700 0.010 0.000 2.547 217 S HA 0.753 5.223 4.470 0.000 0.000 0.281 217 S C -1.235 173.300 174.600 -0.108 0.000 1.118 217 S CA -0.680 57.497 58.200 -0.038 0.000 0.947 217 S CB 1.693 64.941 63.200 0.081 0.000 1.053 217 S HN 0.784 nan 8.310 nan 0.000 0.482 218 V N 2.052 121.842 119.914 -0.208 0.000 2.569 218 V HA 0.724 4.844 4.120 0.000 0.000 0.301 218 V C -0.135 175.778 176.094 -0.300 0.000 1.044 218 V CA -0.751 61.428 62.300 -0.202 0.000 0.874 218 V CB 1.536 33.279 31.823 -0.133 0.000 1.002 218 V HN 1.018 nan 8.190 nan 0.000 0.424 219 A N 6.079 128.639 122.820 -0.434 0.000 2.309 219 A HA 0.995 5.315 4.320 0.000 0.000 0.298 219 A C 0.101 177.457 177.584 -0.380 0.000 1.165 219 A CA -0.360 51.340 52.037 -0.562 0.000 0.821 219 A CB 0.728 18.854 19.000 -1.457 0.000 1.102 219 A HN 1.070 nan 8.150 nan 0.000 0.500 220 R N 0.370 120.734 120.500 -0.228 0.000 2.835 220 R HA 0.571 4.911 4.340 0.000 0.000 0.271 220 R C -1.702 174.564 176.300 -0.058 0.000 1.013 220 R CA -0.852 55.139 56.100 -0.183 0.000 0.876 220 R CB 0.447 30.712 30.300 -0.059 0.000 1.348 220 R HN 0.460 nan 8.270 nan 0.000 0.453 221 Y N -0.417 120.010 120.300 0.211 0.000 2.654 221 Y HA 0.526 5.077 4.550 0.000 0.000 0.328 221 Y C 0.318 176.379 175.900 0.268 0.000 1.174 221 Y CA -1.358 56.944 58.100 0.336 0.000 1.293 221 Y CB 0.998 39.590 38.460 0.220 0.000 1.464 221 Y HN 0.657 nan 8.280 nan 0.000 0.559 222 C N 2.428 122.014 119.300 0.477 0.000 2.629 222 C HA 0.161 4.622 4.460 0.000 0.000 0.410 222 C C 0.922 175.990 174.990 0.130 0.000 1.339 222 C CA -0.130 58.977 59.018 0.147 0.000 1.810 222 C CB -1.354 26.471 27.740 0.141 0.000 2.549 222 C HN 0.926 nan 8.230 nan 0.000 0.589 223 Q N 2.928 122.759 119.800 0.053 0.000 2.217 223 Q HA 0.084 4.424 4.340 0.000 0.000 0.217 223 Q C 1.027 177.040 176.000 0.021 0.000 0.844 223 Q CA 0.685 56.520 55.803 0.054 0.000 0.957 223 Q CB -0.079 28.688 28.738 0.047 0.000 1.127 223 Q HN 0.834 nan 8.270 nan 0.000 0.503 224 T N -2.804 111.750 114.554 -0.000 0.000 3.014 224 T HA 0.245 4.595 4.350 0.000 0.000 0.250 224 T C 0.649 175.348 174.700 -0.001 0.000 1.060 224 T CA -0.144 61.951 62.100 -0.008 0.000 1.040 224 T CB 0.065 68.917 68.868 -0.027 0.000 0.971 224 T HN 0.259 nan 8.240 nan 0.000 0.497 225 C N 3.578 122.882 119.300 0.007 0.000 2.362 225 C HA 0.580 5.040 4.460 0.000 0.000 0.309 225 C C -2.291 172.712 174.990 0.021 0.000 1.110 225 C CA -1.835 57.189 59.018 0.011 0.000 1.485 225 C CB -0.099 27.647 27.740 0.009 0.000 1.949 225 C HN 0.428 nan 8.230 nan 0.000 0.419 226 P HA 0.139 nan 4.420 nan 0.000 0.267 226 P C -0.043 177.263 177.300 0.010 0.000 1.200 226 P CA 0.392 63.500 63.100 0.012 0.000 0.772 226 P CB 0.580 32.283 31.700 0.005 0.000 0.855 227 S N 1.394 117.097 115.700 0.005 0.000 2.499 227 S HA 0.216 4.687 4.470 0.000 0.000 0.279 227 S C 1.075 175.656 174.600 -0.031 0.000 1.219 227 S CA -0.539 57.660 58.200 -0.002 0.000 1.062 227 S CB 0.769 63.973 63.200 0.006 0.000 0.978 227 S HN 0.315 nan 8.310 nan 0.000 0.489 228 K N 3.947 124.328 120.400 -0.031 0.000 2.076 228 K HA 0.236 4.556 4.320 0.000 0.000 0.204 228 K C 1.678 178.227 176.600 -0.085 0.000 1.051 228 K CA 1.372 57.633 56.287 -0.044 0.000 0.949 228 K CB -0.361 32.122 32.500 -0.028 0.000 0.726 228 K HN 0.757 nan 8.250 nan 0.000 0.443 229 L N -0.912 120.236 121.223 -0.126 0.000 2.376 229 L HA 0.095 4.435 4.340 0.000 0.000 0.219 229 L C 0.947 177.591 176.870 -0.377 0.000 1.133 229 L CA 0.740 55.427 54.840 -0.255 0.000 0.816 229 L CB -0.254 41.608 42.059 -0.328 0.000 0.933 229 L HN 0.576 nan 8.230 nan 0.000 0.449 230 G N -0.698 107.929 108.800 -0.289 0.000 2.164 230 G HA2 -0.181 3.779 3.960 0.000 0.000 0.212 230 G HA3 -0.181 3.779 3.960 0.000 0.000 0.212 230 G C -0.028 174.730 174.900 -0.236 0.000 1.031 230 G CA -0.556 44.408 45.100 -0.226 0.000 0.730 230 G HN 0.320 nan 8.290 nan 0.000 0.501 231 H N 0.040 119.079 119.070 -0.052 0.000 2.508 231 H HA 0.363 4.920 4.556 0.001 0.000 0.344 231 H C 1.144 176.410 175.328 -0.103 0.000 1.192 231 H CA -0.340 55.665 56.048 -0.071 0.000 1.290 231 H CB 0.656 30.381 29.762 -0.060 0.000 1.571 231 H HN 0.416 nan 8.280 nan 0.000 0.555 232 N N 0.000 118.684 118.700 -0.027 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.894 53.050 -0.261 0.000 0.885 232 N CB 0.000 38.127 38.487 -0.599 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667