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 2ib6_1_H 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 0.000 176.206 176.117 0.149 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 6 S N 3.228 118.966 115.700 0.064 0.000 2.562 6 S HA 0.115 4.586 4.470 0.003 0.000 0.281 6 S C 0.725 175.445 174.600 0.200 0.000 1.333 6 S CA 0.530 58.793 58.200 0.104 0.000 1.052 6 S CB 0.764 63.981 63.200 0.028 0.000 0.884 6 S HN 0.706 nan 8.310 nan 0.000 0.506 7 D N 2.523 123.054 120.400 0.219 0.000 2.363 7 D HA 0.036 4.678 4.640 0.003 0.000 0.226 7 D C -0.167 176.227 176.300 0.156 0.000 1.020 7 D CA 0.410 54.584 54.000 0.290 0.000 0.892 7 D CB -0.207 40.695 40.800 0.171 0.000 0.900 7 D HN 0.303 nan 8.370 nan 0.000 0.531 8 N N 0.372 119.126 118.700 0.091 0.000 2.558 8 N HA 0.313 5.055 4.740 0.003 0.000 0.285 8 N C -1.249 174.276 175.510 0.025 0.000 1.112 8 N CA -0.479 52.603 53.050 0.054 0.000 0.857 8 N CB 2.561 41.072 38.487 0.040 0.000 1.376 8 N HN 0.079 nan 8.380 nan 0.000 0.526 9 V N -0.087 119.834 119.914 0.012 0.000 3.102 9 V HA 0.685 4.807 4.120 0.003 0.000 0.312 9 V C -0.112 175.966 176.094 -0.026 0.000 1.135 9 V CA -1.014 61.273 62.300 -0.021 0.000 1.022 9 V CB 2.575 34.366 31.823 -0.053 0.000 1.056 9 V HN 0.369 nan 8.190 nan 0.000 0.436 10 R N 1.242 121.715 120.500 -0.046 0.000 2.691 10 R HA 0.810 5.151 4.340 0.003 0.000 0.259 10 R C -1.101 175.140 176.300 -0.097 0.000 1.048 10 R CA -0.800 55.270 56.100 -0.051 0.000 1.086 10 R CB 1.881 32.155 30.300 -0.043 0.000 1.166 10 R HN 0.745 nan 8.270 nan 0.000 0.526 11 I N 0.760 121.263 120.570 -0.111 0.000 2.582 11 I HA 0.343 4.515 4.170 0.003 0.000 0.292 11 I C -0.643 175.358 176.117 -0.194 0.000 1.066 11 I CA -0.715 60.460 61.300 -0.209 0.000 1.053 11 I CB 2.268 40.149 38.000 -0.199 0.000 1.241 11 I HN 0.332 nan 8.210 nan 0.000 0.421 12 K N 7.001 127.247 120.400 -0.258 0.000 2.426 12 K HA 0.685 5.006 4.320 0.003 0.000 0.254 12 K C -1.928 174.513 176.600 -0.264 0.000 0.936 12 K CA -0.587 55.565 56.287 -0.224 0.000 0.801 12 K CB 2.395 34.821 32.500 -0.122 0.000 1.139 12 K HN 0.626 nan 8.250 nan 0.000 0.424 13 L N 4.565 125.602 121.223 -0.310 0.000 2.386 13 L HA 0.565 4.906 4.340 0.003 0.000 0.271 13 L C -1.781 174.866 176.870 -0.371 0.000 0.993 13 L CA -0.564 54.182 54.840 -0.156 0.000 0.819 13 L CB 1.131 43.237 42.059 0.078 0.000 1.294 13 L HN 0.716 nan 8.230 nan 0.000 0.414 17 G N 0.957 109.302 108.800 -0.758 0.000 2.495 17 G HA2 0.569 4.530 3.960 0.003 0.000 0.294 17 G HA3 0.569 4.530 3.960 0.003 0.000 0.294 17 G C -1.455 173.056 174.900 -0.650 0.000 1.397 17 G CA -0.385 44.335 45.100 -0.634 0.000 0.790 17 G HN 0.334 nan 8.290 nan 0.000 0.486 18 T N 0.041 114.534 114.554 -0.103 0.000 2.937 18 T HA 0.581 4.933 4.350 0.003 0.000 0.297 18 T C -0.964 173.895 174.700 0.264 0.000 0.991 18 T CA -0.356 61.848 62.100 0.175 0.000 0.990 18 T CB 1.698 70.656 68.868 0.150 0.000 0.991 18 T HN 0.648 nan 8.240 nan 0.000 0.440 19 V N 3.998 124.140 119.914 0.381 0.000 2.483 19 V HA 0.465 4.587 4.120 0.003 0.000 0.297 19 V C 0.585 176.770 176.094 0.151 0.000 1.027 19 V CA -0.939 61.445 62.300 0.139 0.000 0.855 19 V CB 1.329 32.961 31.823 -0.319 0.000 0.995 19 V HN 1.103 nan 8.190 nan 0.000 0.424 20 N N 4.657 123.452 118.700 0.158 0.000 2.727 20 N HA -0.248 4.494 4.740 0.003 0.000 0.249 20 N C 0.812 176.436 175.510 0.190 0.000 1.048 20 N CA 0.887 54.039 53.050 0.169 0.000 0.714 20 N CB -0.680 37.892 38.487 0.143 0.000 0.959 20 N HN 1.035 nan 8.380 nan 0.000 0.544 21 N N -0.569 118.240 118.700 0.182 0.000 2.800 21 N HA -0.263 4.479 4.740 0.003 0.000 0.250 21 N C -0.886 174.754 175.510 0.218 0.000 1.078 21 N CA 0.707 53.854 53.050 0.163 0.000 0.804 21 N CB -0.662 37.897 38.487 0.120 0.000 1.135 21 N HN 0.512 nan 8.380 nan 0.000 0.565 22 H N 0.686 119.897 119.070 0.236 0.000 2.595 22 H HA 0.172 4.729 4.556 0.003 0.000 0.313 22 H C -0.750 174.838 175.328 0.432 0.000 1.023 22 H CA -0.215 56.015 56.048 0.303 0.000 1.218 22 H CB 0.515 30.474 29.762 0.328 0.000 1.403 22 H HN 0.290 nan 8.280 nan 0.000 0.477 23 H N 5.753 124.778 119.070 -0.076 0.000 2.629 23 H HA 0.326 4.884 4.556 0.003 0.000 0.357 23 H C -0.825 174.592 175.328 0.148 0.000 1.121 23 H CA 0.241 56.283 56.048 -0.009 0.000 1.406 23 H CB 0.097 29.805 29.762 -0.088 0.000 1.456 23 H HN 0.549 nan 8.280 nan 0.000 0.579 27 E N 0.067 120.330 120.200 0.107 0.000 2.372 27 E HA 0.736 5.088 4.350 0.003 0.000 0.279 27 E C -1.011 175.582 176.600 -0.012 0.000 0.946 27 E CA -0.433 55.955 56.400 -0.021 0.000 0.769 27 E CB 2.394 32.065 29.700 -0.047 0.000 1.230 27 E HN 1.036 nan 8.360 nan 0.000 0.442 28 A N 1.764 124.531 122.820 -0.089 0.000 2.606 28 A HA 0.697 5.018 4.320 0.003 0.000 0.293 28 A C -1.628 175.907 177.584 -0.081 0.000 1.082 28 A CA -0.601 51.419 52.037 -0.029 0.000 0.685 28 A CB 2.092 21.129 19.000 0.062 0.000 1.284 28 A HN 0.476 nan 8.150 nan 0.000 0.408 29 E N -0.473 119.704 120.200 -0.038 0.000 2.293 29 E HA 0.736 5.087 4.350 0.003 0.000 0.270 29 E C -0.098 176.494 176.600 -0.013 0.000 0.879 29 E CA 0.311 56.682 56.400 -0.048 0.000 0.756 29 E CB 1.971 31.648 29.700 -0.040 0.000 1.208 29 E HN 1.423 nan 8.360 nan 0.000 0.428 30 G N 2.130 110.917 108.800 -0.021 0.000 2.706 30 G HA2 0.614 4.576 3.960 0.003 0.000 0.307 30 G HA3 0.614 4.576 3.960 0.003 0.000 0.307 30 G C -1.267 173.634 174.900 0.001 0.000 1.307 30 G CA -0.701 44.404 45.100 0.009 0.000 0.790 30 G HN 0.466 nan 8.290 nan 0.000 0.503 31 E N -1.656 118.559 120.200 0.026 0.000 2.383 31 E HA 0.626 4.977 4.350 0.003 0.000 0.275 31 E C -0.703 175.923 176.600 0.042 0.000 0.918 31 E CA -0.970 55.444 56.400 0.025 0.000 0.764 31 E CB 2.786 32.507 29.700 0.034 0.000 1.252 31 E HN 0.901 nan 8.360 nan 0.000 0.449 32 G N 1.008 109.830 108.800 0.037 0.000 2.720 32 G HA2 0.445 4.406 3.960 0.003 0.000 0.295 32 G HA3 0.445 4.406 3.960 0.003 0.000 0.295 32 G C -1.395 173.537 174.900 0.054 0.000 1.437 32 G CA -0.783 44.347 45.100 0.049 0.000 0.886 32 G HN 0.228 nan 8.290 nan 0.000 0.509 33 K N 2.769 123.210 120.400 0.068 0.000 2.484 33 K HA 0.258 4.579 4.320 0.003 0.000 0.226 33 K C -1.973 174.674 176.600 0.078 0.000 1.031 33 K CA -1.674 54.668 56.287 0.092 0.000 1.026 33 K CB 2.682 35.246 32.500 0.105 0.000 1.412 33 K HN 0.105 nan 8.250 nan 0.000 0.492 34 P HA -0.224 nan 4.420 nan 0.000 0.217 34 P C 0.507 177.697 177.300 -0.183 0.000 1.158 34 P CA 1.611 64.643 63.100 -0.114 0.000 0.887 34 P CB 0.060 31.610 31.700 -0.250 0.000 0.792 35 Y N -1.030 119.317 120.300 0.079 0.000 2.519 35 Y HA -0.019 4.533 4.550 0.003 0.000 0.287 35 Y C 2.157 178.099 175.900 0.069 0.000 1.128 35 Y CA 0.583 58.730 58.100 0.080 0.000 1.282 35 Y CB -0.530 37.969 38.460 0.065 0.000 1.027 35 Y HN 0.001 nan 8.280 nan 0.000 0.551 36 E N -0.752 119.552 120.200 0.173 0.000 2.400 36 E HA 0.111 4.463 4.350 0.003 0.000 0.195 36 E C 1.795 178.445 176.600 0.083 0.000 1.012 36 E CA 0.788 57.262 56.400 0.122 0.000 0.875 36 E CB 0.013 29.781 29.700 0.113 0.000 0.859 36 E HN 0.433 nan 8.360 nan 0.000 0.498 37 G N 2.436 111.273 108.800 0.061 0.000 2.160 37 G HA2 -0.271 3.690 3.960 0.003 0.000 0.251 37 G HA3 -0.271 3.690 3.960 0.003 0.000 0.251 37 G C 0.427 175.340 174.900 0.021 0.000 1.008 37 G CA 0.904 46.022 45.100 0.030 0.000 0.724 37 G HN 0.354 nan 8.290 nan 0.000 0.514 38 T N -2.824 111.753 114.554 0.037 0.000 2.856 38 T HA 0.771 5.122 4.350 0.003 0.000 0.283 38 T C -0.554 174.148 174.700 0.005 0.000 1.008 38 T CA 0.130 62.242 62.100 0.019 0.000 0.997 38 T CB 2.824 71.769 68.868 0.129 0.000 0.992 38 T HN 0.855 nan 8.240 nan 0.000 0.454 42 N N 2.400 121.150 118.700 0.084 0.000 2.546 42 N HA 0.348 5.090 4.740 0.003 0.000 0.238 42 N C -0.850 174.709 175.510 0.082 0.000 0.984 42 N CA -0.256 52.835 53.050 0.069 0.000 0.935 42 N CB 0.823 39.328 38.487 0.031 0.000 1.122 42 N HN 0.248 nan 8.380 nan 0.000 0.510 43 I N 2.140 122.788 120.570 0.130 0.000 2.315 43 I HA 0.249 4.420 4.170 0.003 0.000 0.291 43 I C 0.251 176.452 176.117 0.140 0.000 1.006 43 I CA -0.475 60.927 61.300 0.171 0.000 1.265 43 I CB 0.967 39.156 38.000 0.316 0.000 1.387 43 I HN 0.170 nan 8.210 nan 0.000 0.475 44 K N 5.847 126.319 120.400 0.120 0.000 2.221 44 K HA 0.431 4.752 4.320 0.003 0.000 0.258 44 K C -1.080 175.609 176.600 0.149 0.000 0.944 44 K CA -0.689 55.655 56.287 0.095 0.000 0.823 44 K CB 2.186 34.713 32.500 0.044 0.000 1.113 44 K HN 0.330 nan 8.250 nan 0.000 0.431 45 V N 4.620 124.629 119.914 0.158 0.000 2.356 45 V HA 0.034 4.156 4.120 0.003 0.000 0.258 45 V C 1.586 177.756 176.094 0.127 0.000 1.065 45 V CA 0.007 62.418 62.300 0.185 0.000 0.935 45 V CB 0.289 32.219 31.823 0.179 0.000 1.061 45 V HN 0.916 nan 8.190 nan 0.000 0.484 46 T N 1.114 115.745 114.554 0.129 0.000 3.088 46 T HA 0.132 4.483 4.350 0.003 0.000 0.259 46 T C 0.515 175.269 174.700 0.090 0.000 1.122 46 T CA 0.209 62.366 62.100 0.095 0.000 1.095 46 T CB 0.193 69.117 68.868 0.092 0.000 0.930 46 T HN 0.493 nan 8.240 nan 0.000 0.508 47 K N -0.563 119.905 120.400 0.112 0.000 2.571 47 K HA 0.476 4.798 4.320 0.003 0.000 0.252 47 K C 0.368 177.054 176.600 0.142 0.000 0.956 47 K CA 0.017 56.361 56.287 0.096 0.000 0.822 47 K CB 1.102 33.636 32.500 0.057 0.000 1.286 47 K HN 0.141 nan 8.250 nan 0.000 0.439 48 G N 1.737 110.623 108.800 0.142 0.000 2.176 48 G HA2 -0.200 3.761 3.960 0.003 0.000 0.253 48 G HA3 -0.200 3.761 3.960 0.003 0.000 0.253 48 G C 0.235 175.276 174.900 0.234 0.000 0.979 48 G CA -0.073 45.174 45.100 0.245 0.000 0.641 48 G HN 0.875 nan 8.290 nan 0.000 0.530 49 G N -0.034 108.838 108.800 0.120 0.000 2.437 49 G HA2 0.683 4.645 3.960 0.003 0.000 0.319 49 G HA3 0.683 4.645 3.960 0.003 0.000 0.319 49 G C -1.888 173.024 174.900 0.020 0.000 1.158 49 G CA -0.947 44.176 45.100 0.039 0.000 0.899 49 G HN 0.196 nan 8.290 nan 0.000 0.502 50 P HA 0.167 nan 4.420 nan 0.000 0.268 50 P C -0.074 177.129 177.300 -0.162 0.000 1.205 50 P CA -0.178 62.886 63.100 -0.060 0.000 0.771 50 P CB 0.638 32.303 31.700 -0.059 0.000 0.858 51 L N 5.372 126.415 121.223 -0.300 0.000 2.426 51 L HA 0.152 4.494 4.340 0.003 0.000 0.271 51 L C -0.840 175.620 176.870 -0.683 0.000 1.169 51 L CA -1.241 53.169 54.840 -0.718 0.000 0.836 51 L CB 0.254 41.584 42.059 -1.216 0.000 1.112 51 L HN 0.405 nan 8.230 nan 0.000 0.465 52 P HA -0.050 nan 4.420 nan 0.000 0.242 52 P C -0.523 176.624 177.300 -0.256 0.000 1.197 52 P CA 0.669 63.529 63.100 -0.400 0.000 0.765 52 P CB -0.130 31.377 31.700 -0.322 0.000 0.936 53 F N -2.624 117.170 119.950 -0.261 0.000 2.650 53 F HA 0.671 5.200 4.527 0.002 0.000 0.320 53 F C -0.011 175.668 175.800 -0.203 0.000 1.091 53 F CA -2.203 55.647 58.000 -0.249 0.000 0.962 53 F CB 0.338 39.118 39.000 -0.365 0.000 1.363 53 F HN -0.391 nan 8.300 nan 0.000 0.482 54 S N 0.942 116.717 115.700 0.126 0.000 2.533 54 S HA 0.088 4.559 4.470 0.003 0.000 0.282 54 S C 0.612 175.284 174.600 0.121 0.000 1.304 54 S CA -0.382 57.860 58.200 0.070 0.000 1.063 54 S CB -0.194 63.012 63.200 0.009 0.000 0.881 54 S HN 0.659 nan 8.310 nan 0.000 0.493 55 F N 4.079 123.943 119.950 -0.145 0.000 2.451 55 F HA -0.026 4.502 4.527 0.002 0.000 0.299 55 F C 1.680 177.409 175.800 -0.118 0.000 1.101 55 F CA 1.299 59.115 58.000 -0.305 0.000 1.436 55 F CB -0.094 38.322 39.000 -0.973 0.000 1.074 55 F HN 0.665 nan 8.300 nan 0.000 0.553 56 D N 1.043 121.462 120.400 0.030 0.000 2.133 56 D HA -0.248 4.394 4.640 0.003 0.000 0.195 56 D C 2.338 178.829 176.300 0.318 0.000 0.997 56 D CA 2.055 56.125 54.000 0.117 0.000 0.840 56 D CB -0.552 40.169 40.800 -0.133 0.000 0.947 56 D HN 0.566 nan 8.370 nan 0.000 0.452 57 I N -1.984 118.681 120.570 0.158 0.000 2.916 57 I HA -0.130 4.041 4.170 0.003 0.000 0.267 57 I C 1.856 178.034 176.117 0.102 0.000 1.263 57 I CA 0.863 62.326 61.300 0.273 0.000 1.471 57 I CB -0.294 37.715 38.000 0.015 0.000 1.089 57 I HN -0.065 nan 8.210 nan 0.000 0.468 58 L N 0.437 121.556 121.223 -0.175 0.000 2.354 58 L HA 0.028 4.369 4.340 0.003 0.000 0.212 58 L C 2.554 179.292 176.870 -0.219 0.000 1.091 58 L CA 0.602 55.263 54.840 -0.298 0.000 0.828 58 L CB -0.776 40.853 42.059 -0.716 0.000 0.973 58 L HN 0.167 nan 8.230 nan 0.000 0.461 59 T N 1.358 115.806 114.554 -0.177 0.000 2.624 59 T HA -0.134 4.217 4.350 0.003 0.000 0.268 59 T C -0.523 174.198 174.700 0.036 0.000 1.041 59 T CA 1.926 64.050 62.100 0.041 0.000 1.159 59 T CB -1.242 67.780 68.868 0.257 0.000 0.863 59 T HN 0.294 nan 8.240 nan 0.000 0.434 60 P HA -0.009 nan 4.420 nan 0.000 0.231 60 P C 0.793 178.053 177.300 -0.066 0.000 1.158 60 P CA 0.822 63.826 63.100 -0.160 0.000 0.763 60 P CB -0.103 31.361 31.700 -0.394 0.000 0.805 61 N N -0.744 117.992 118.700 0.059 0.000 2.416 61 N HA -0.009 4.733 4.740 0.003 0.000 0.177 61 N C 0.973 176.622 175.510 0.231 0.000 1.036 61 N CA 0.338 53.530 53.050 0.236 0.000 0.901 61 N CB -0.217 38.395 38.487 0.208 0.000 0.976 61 N HN 0.231 nan 8.380 nan 0.000 0.444 67 V N -1.292 118.404 119.914 -0.363 0.000 3.510 67 V HA 0.368 4.490 4.120 0.003 0.000 0.270 67 V C 1.772 177.496 176.094 -0.617 0.000 1.201 67 V CA 1.251 63.097 62.300 -0.757 0.000 1.166 67 V CB -0.712 30.169 31.823 -1.570 0.000 0.825 67 V HN 0.635 nan 8.190 nan 0.000 0.484 68 A N 0.485 123.274 122.820 -0.052 0.000 2.081 68 A HA 0.364 4.685 4.320 0.003 0.000 0.214 68 A C 1.195 178.838 177.584 0.097 0.000 1.158 68 A CA 0.429 52.591 52.037 0.208 0.000 0.724 68 A CB -0.156 19.222 19.000 0.630 0.000 0.826 68 A HN 0.463 nan 8.150 nan 0.000 0.463 69 I N 2.056 122.651 120.570 0.041 0.000 2.257 69 I HA 0.297 4.469 4.170 0.003 0.000 0.290 69 I C -0.634 175.467 176.117 -0.025 0.000 1.137 69 I CA 0.635 61.944 61.300 0.015 0.000 1.255 69 I CB -0.916 37.110 38.000 0.043 0.000 1.485 69 I HN -0.086 nan 8.210 nan 0.000 0.534 70 T N 3.992 118.545 114.554 -0.001 0.000 3.041 70 T HA 0.205 4.556 4.350 0.003 0.000 0.321 70 T C -0.126 174.621 174.700 0.077 0.000 1.184 70 T CA -0.799 61.310 62.100 0.015 0.000 1.050 70 T CB 2.615 71.486 68.868 0.005 0.000 1.159 70 T HN 0.357 nan 8.240 nan 0.000 0.469 71 K N 2.904 123.322 120.400 0.031 0.000 2.262 71 K HA 0.228 4.550 4.320 0.003 0.000 0.288 71 K C -1.111 175.495 176.600 0.010 0.000 1.090 71 K CA -0.292 56.031 56.287 0.061 0.000 0.918 71 K CB 0.125 32.651 32.500 0.043 0.000 1.139 71 K HN 0.549 nan 8.250 nan 0.000 0.462 72 Y N 3.251 123.556 120.300 0.008 0.000 2.504 72 Y HA 0.022 4.573 4.550 0.002 0.000 0.351 72 Y C 1.033 176.925 175.900 -0.014 0.000 0.988 72 Y CA 0.171 58.259 58.100 -0.020 0.000 1.239 72 Y CB 0.776 39.218 38.460 -0.029 0.000 1.128 72 Y HN 0.614 nan 8.280 nan 0.000 0.525 73 T N -1.410 113.119 114.554 -0.041 0.000 2.880 73 T HA 0.328 4.680 4.350 0.003 0.000 0.279 73 T C 0.737 175.426 174.700 -0.017 0.000 0.990 73 T CA -0.281 61.817 62.100 -0.004 0.000 0.938 73 T CB 0.997 69.853 68.868 -0.020 0.000 1.206 73 T HN 0.544 nan 8.240 nan 0.000 0.573 74 S N -0.524 115.196 115.700 0.034 0.000 3.419 74 S HA -0.144 4.328 4.470 0.003 0.000 0.350 74 S C 1.383 176.048 174.600 0.108 0.000 1.128 74 S CA 1.364 59.619 58.200 0.092 0.000 0.999 74 S CB -2.149 61.137 63.200 0.144 0.000 0.923 74 S HN 2.275 nan 8.310 nan 0.000 0.522 75 G N -0.040 108.807 108.800 0.079 0.000 2.166 75 G HA2 -0.331 3.630 3.960 0.003 0.000 0.260 75 G HA3 -0.331 3.630 3.960 0.003 0.000 0.260 75 G C 0.072 175.007 174.900 0.060 0.000 0.986 75 G CA 0.355 45.503 45.100 0.080 0.000 0.683 75 G HN 0.800 nan 8.290 nan 0.000 0.527 76 I N 2.934 123.511 120.570 0.011 0.000 2.517 76 I HA 0.162 4.333 4.170 0.003 0.000 0.285 76 I C -1.191 174.922 176.117 -0.007 0.000 1.106 76 I CA -1.708 59.554 61.300 -0.063 0.000 1.402 76 I CB 0.530 38.352 38.000 -0.295 0.000 1.399 76 I HN -0.031 nan 8.210 nan 0.000 0.535 77 P HA -0.092 nan 4.420 nan 0.000 0.264 77 P C -0.674 176.396 177.300 -0.384 0.000 1.183 77 P CA 0.072 63.081 63.100 -0.151 0.000 0.763 77 P CB 0.639 32.277 31.700 -0.103 0.000 0.807 78 D N 2.508 122.606 120.400 -0.503 0.000 2.456 78 D HA 0.014 4.655 4.640 0.003 0.000 0.219 78 D C 0.846 176.815 176.300 -0.552 0.000 1.126 78 D CA -0.608 52.849 54.000 -0.905 0.000 0.890 78 D CB -0.123 40.283 40.800 -0.656 0.000 1.025 78 D HN 0.320 nan 8.370 nan 0.000 0.511 79 Y N 3.812 123.646 120.300 -0.777 0.000 2.256 79 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 79 Y C 1.080 176.455 175.900 -0.874 0.000 1.155 79 Y CA 1.686 59.312 58.100 -0.790 0.000 1.203 79 Y CB -0.047 37.847 38.460 -0.943 0.000 0.980 79 Y HN 0.343 nan 8.280 nan 0.000 0.530 80 F N -0.020 119.654 119.950 -0.460 0.000 2.187 80 F HA -0.042 4.487 4.527 0.002 0.000 0.295 80 F C 2.219 177.772 175.800 -0.413 0.000 1.091 80 F CA 1.240 58.867 58.000 -0.622 0.000 1.308 80 F CB -0.440 38.214 39.000 -0.578 0.000 1.030 80 F HN -0.214 nan 8.300 nan 0.000 0.487 81 K N 0.219 120.586 120.400 -0.055 0.000 2.217 81 K HA -0.117 4.204 4.320 0.003 0.000 0.202 81 K C 1.874 178.487 176.600 0.020 0.000 1.051 81 K CA 0.928 57.288 56.287 0.121 0.000 0.952 81 K CB -0.278 32.264 32.500 0.071 0.000 0.736 81 K HN 0.379 nan 8.250 nan 0.000 0.453 82 Q N 0.155 119.856 119.800 -0.165 0.000 2.364 82 Q HA -0.038 4.304 4.340 0.003 0.000 0.207 82 Q C 1.655 177.524 176.000 -0.218 0.000 0.970 82 Q CA 0.890 56.594 55.803 -0.166 0.000 0.888 82 Q CB 0.167 28.765 28.738 -0.233 0.000 0.951 82 Q HN 0.154 nan 8.270 nan 0.000 0.469 83 S N 0.061 115.539 115.700 -0.371 0.000 2.489 83 S HA 0.025 4.496 4.470 0.003 0.000 0.228 83 S C 0.257 174.688 174.600 -0.281 0.000 0.995 83 S CA 0.287 58.260 58.200 -0.379 0.000 0.934 83 S CB 0.016 62.967 63.200 -0.415 0.000 0.771 83 S HN 0.188 nan 8.310 nan 0.000 0.522 84 F N 2.247 122.231 119.950 0.057 0.000 2.382 84 F HA 0.245 4.773 4.527 0.002 0.000 0.331 84 F C -0.795 175.021 175.800 0.026 0.000 1.121 84 F CA -2.133 55.900 58.000 0.056 0.000 1.183 84 F CB 0.331 39.373 39.000 0.070 0.000 1.207 84 F HN -0.066 nan 8.300 nan 0.000 0.555 85 P HA -0.078 nan 4.420 nan 0.000 0.225 85 P C 0.757 178.183 177.300 0.210 0.000 1.156 85 P CA 1.067 64.320 63.100 0.256 0.000 0.787 85 P CB 0.250 32.030 31.700 0.134 0.000 0.802 86 E N 0.582 120.845 120.200 0.106 0.000 2.086 86 E HA 0.000 4.352 4.350 0.003 0.000 0.200 86 E C 1.451 178.079 176.600 0.047 0.000 1.012 86 E CA 1.811 58.242 56.400 0.052 0.000 0.812 86 E CB -0.952 28.751 29.700 0.006 0.000 0.743 86 E HN 0.433 nan 8.360 nan 0.000 0.453 87 G N -1.066 107.732 108.800 -0.004 0.000 2.582 87 G HA2 0.057 4.019 3.960 0.003 0.000 0.222 87 G HA3 0.057 4.019 3.960 0.003 0.000 0.222 87 G C -0.567 174.316 174.900 -0.029 0.000 1.311 87 G CA -0.508 44.532 45.100 -0.101 0.000 0.915 87 G HN 0.499 nan 8.290 nan 0.000 0.528 88 F N -2.685 117.254 119.950 -0.018 0.000 2.773 88 F HA 0.877 5.405 4.527 0.003 0.000 0.314 88 F C -0.129 175.747 175.800 0.126 0.000 1.160 88 F CA -0.218 57.805 58.000 0.038 0.000 0.920 88 F CB 1.201 40.227 39.000 0.043 0.000 1.323 88 F HN 1.481 nan 8.300 nan 0.000 0.457 89 T N -1.348 113.466 114.554 0.433 0.000 2.901 89 T HA 0.798 5.149 4.350 0.003 0.000 0.293 89 T C -1.640 173.345 174.700 0.474 0.000 1.084 89 T CA -0.597 61.667 62.100 0.273 0.000 1.008 89 T CB 2.487 71.401 68.868 0.077 0.000 1.170 89 T HN 1.439 nan 8.240 nan 0.000 0.509 90 W N 0.766 122.184 121.300 0.196 0.000 3.167 90 W HA 0.714 5.376 4.660 0.003 0.000 0.324 90 W C -1.460 175.037 176.519 -0.037 0.000 1.230 90 W CA -0.994 56.392 57.345 0.068 0.000 1.184 90 W CB 1.021 30.537 29.460 0.094 0.000 1.414 90 W HN 1.040 nan 8.180 nan 0.000 0.551 91 E N 2.264 122.585 120.200 0.203 0.000 2.317 91 E HA 0.804 5.156 4.350 0.003 0.000 0.270 91 E C -1.328 175.364 176.600 0.153 0.000 0.885 91 E CA -1.172 55.277 56.400 0.082 0.000 0.760 91 E CB 3.620 33.320 29.700 0.001 0.000 1.227 91 E HN 0.556 nan 8.360 nan 0.000 0.434 92 R N 0.981 121.571 120.500 0.150 0.000 2.664 92 R HA 0.399 4.741 4.340 0.003 0.000 0.266 92 R C -1.691 174.657 176.300 0.081 0.000 1.046 92 R CA -0.410 55.755 56.100 0.108 0.000 0.885 92 R CB 2.555 32.972 30.300 0.196 0.000 1.254 92 R HN 0.650 nan 8.270 nan 0.000 0.465 93 T N 1.776 116.350 114.554 0.032 0.000 2.848 93 T HA 0.399 4.751 4.350 0.003 0.000 0.285 93 T C -1.127 173.577 174.700 0.006 0.000 0.995 93 T CA -0.368 61.766 62.100 0.057 0.000 0.970 93 T CB 1.794 70.703 68.868 0.068 0.000 0.976 93 T HN 0.483 nan 8.240 nan 0.000 0.441 94 T N 3.602 118.179 114.554 0.038 0.000 2.779 94 T HA 0.577 4.928 4.350 0.003 0.000 0.280 94 T C -0.314 174.314 174.700 -0.120 0.000 0.987 94 T CA -0.461 61.600 62.100 -0.065 0.000 0.966 94 T CB 0.337 69.192 68.868 -0.021 0.000 0.933 94 T HN 0.306 nan 8.240 nan 0.000 0.442 95 I N 3.762 124.177 120.570 -0.259 0.000 2.330 95 I HA 0.362 4.534 4.170 0.003 0.000 0.289 95 I C -0.591 175.306 176.117 -0.368 0.000 1.001 95 I CA -0.672 60.384 61.300 -0.407 0.000 1.193 95 I CB 0.593 38.390 38.000 -0.339 0.000 1.345 95 I HN 0.537 nan 8.210 nan 0.000 0.461 96 Y N 3.749 123.834 120.300 -0.358 0.000 2.320 96 Y HA 0.191 4.742 4.550 0.003 0.000 0.324 96 Y C 1.650 177.435 175.900 -0.190 0.000 1.190 96 Y CA -0.581 57.401 58.100 -0.197 0.000 1.215 96 Y CB 1.017 39.352 38.460 -0.208 0.000 1.221 96 Y HN 0.700 nan 8.280 nan 0.000 0.486 97 E N -0.302 119.930 120.200 0.052 0.000 2.265 97 E HA -0.205 4.146 4.350 0.003 0.000 0.196 97 E C 0.117 176.724 176.600 0.012 0.000 0.996 97 E CA 1.521 57.933 56.400 0.019 0.000 0.832 97 E CB -0.184 29.539 29.700 0.038 0.000 0.756 97 E HN 0.720 nan 8.360 nan 0.000 0.491 98 D N -0.262 120.148 120.400 0.018 0.000 2.395 98 D HA 0.144 4.785 4.640 0.003 0.000 0.226 98 D C 1.163 177.435 176.300 -0.047 0.000 1.146 98 D CA 0.201 54.196 54.000 -0.009 0.000 0.830 98 D CB 0.344 41.143 40.800 -0.001 0.000 0.958 98 D HN 0.322 nan 8.370 nan 0.000 0.501 99 G N -0.785 107.971 108.800 -0.072 0.000 2.176 99 G HA2 -0.172 3.789 3.960 0.003 0.000 0.253 99 G HA3 -0.172 3.789 3.960 0.003 0.000 0.253 99 G C 0.491 175.319 174.900 -0.120 0.000 0.979 99 G CA 0.029 45.097 45.100 -0.054 0.000 0.641 99 G HN 0.850 nan 8.290 nan 0.000 0.530 100 A N -0.435 122.179 122.820 -0.343 0.000 2.340 100 A HA 0.780 5.101 4.320 0.003 0.000 0.268 100 A C -0.506 176.771 177.584 -0.513 0.000 1.100 100 A CA -0.101 51.541 52.037 -0.657 0.000 0.803 100 A CB 0.575 18.528 19.000 -1.745 0.000 1.043 100 A HN 0.751 nan 8.150 nan 0.000 0.488 101 Y N -0.121 119.989 120.300 -0.316 0.000 2.462 101 Y HA 0.620 5.171 4.550 0.003 0.000 0.346 101 Y C -0.365 175.581 175.900 0.077 0.000 0.976 101 Y CA -0.619 57.455 58.100 -0.044 0.000 1.044 101 Y CB 2.311 40.761 38.460 -0.017 0.000 1.230 101 Y HN 0.651 nan 8.280 nan 0.000 0.455 102 L N 2.642 124.054 121.223 0.316 0.000 2.482 102 L HA 0.612 4.954 4.340 0.003 0.000 0.269 102 L C -1.183 175.823 176.870 0.226 0.000 0.967 102 L CA -0.124 54.909 54.840 0.321 0.000 0.851 102 L CB 1.472 43.793 42.059 0.436 0.000 1.242 102 L HN 0.650 nan 8.230 nan 0.000 0.404 103 T N 2.233 116.892 114.554 0.174 0.000 2.859 103 T HA 0.625 4.977 4.350 0.003 0.000 0.281 103 T C -0.474 174.278 174.700 0.086 0.000 1.005 103 T CA -0.311 61.859 62.100 0.117 0.000 1.025 103 T CB 1.612 70.528 68.868 0.081 0.000 0.977 103 T HN 0.567 nan 8.240 nan 0.000 0.458 104 T N 2.895 117.490 114.554 0.067 0.000 2.893 104 T HA 0.582 4.934 4.350 0.003 0.000 0.293 104 T C -0.998 173.614 174.700 -0.146 0.000 1.027 104 T CA -0.817 61.274 62.100 -0.014 0.000 0.988 104 T CB 1.940 70.844 68.868 0.060 0.000 1.043 104 T HN 0.441 nan 8.240 nan 0.000 0.461 105 Q N 2.282 121.932 119.800 -0.251 0.000 2.310 105 Q HA 0.512 4.853 4.340 0.003 0.000 0.270 105 Q C -1.378 174.329 176.000 -0.488 0.000 1.025 105 Q CA -0.572 55.045 55.803 -0.309 0.000 0.772 105 Q CB 1.482 30.120 28.738 -0.166 0.000 1.253 105 Q HN 0.557 nan 8.270 nan 0.000 0.450 106 Q N 2.765 122.111 119.800 -0.756 0.000 2.372 106 Q HA 0.407 4.749 4.340 0.003 0.000 0.273 106 Q C -1.582 174.130 176.000 -0.480 0.000 1.078 106 Q CA -0.413 54.912 55.803 -0.797 0.000 0.806 106 Q CB 2.120 29.896 28.738 -1.602 0.000 1.332 106 Q HN 0.901 nan 8.270 nan 0.000 0.435 107 E N 1.875 121.925 120.200 -0.249 0.000 2.210 107 E HA 0.499 4.851 4.350 0.003 0.000 0.266 107 E C -1.387 175.171 176.600 -0.071 0.000 0.883 107 E CA -0.375 55.948 56.400 -0.129 0.000 0.761 107 E CB 1.631 31.286 29.700 -0.075 0.000 1.156 107 E HN 0.482 nan 8.360 nan 0.000 0.412 108 T N 5.011 119.462 114.554 -0.171 0.000 2.792 108 T HA 0.406 4.758 4.350 0.003 0.000 0.280 108 T C -0.927 173.683 174.700 -0.149 0.000 0.990 108 T CA -0.844 61.157 62.100 -0.164 0.000 0.960 108 T CB 0.947 69.439 68.868 -0.627 0.000 0.939 108 T HN 0.445 nan 8.240 nan 0.000 0.439 109 K N 2.019 122.441 120.400 0.036 0.000 2.469 109 K HA 0.708 5.029 4.320 0.003 0.000 0.254 109 K C -1.736 174.924 176.600 0.100 0.000 0.939 109 K CA -1.177 55.157 56.287 0.078 0.000 0.812 109 K CB 2.057 34.582 32.500 0.041 0.000 1.301 109 K HN 0.373 nan 8.250 nan 0.000 0.433 110 L N 2.179 123.470 121.223 0.112 0.000 2.295 110 L HA 0.339 4.680 4.340 0.003 0.000 0.281 110 L C -1.205 175.647 176.870 -0.030 0.000 1.018 110 L CA -0.099 54.717 54.840 -0.039 0.000 0.841 110 L CB 1.001 42.899 42.059 -0.270 0.000 1.218 110 L HN 0.599 nan 8.230 nan 0.000 0.424 111 D N 5.597 125.974 120.400 -0.038 0.000 2.631 111 D HA 0.432 5.074 4.640 0.003 0.000 0.227 111 D C 1.087 177.364 176.300 -0.038 0.000 1.146 111 D CA 0.838 54.824 54.000 -0.023 0.000 1.009 111 D CB 0.680 41.473 40.800 -0.012 0.000 1.057 111 D HN 0.858 nan 8.370 nan 0.000 0.509 112 G N 3.114 111.887 108.800 -0.045 0.000 3.487 112 G HA2 -0.368 3.594 3.960 0.003 0.000 0.295 112 G HA3 -0.368 3.594 3.960 0.003 0.000 0.295 112 G C 0.731 175.588 174.900 -0.072 0.000 1.454 112 G CA -0.048 45.025 45.100 -0.045 0.000 1.039 112 G HN 0.497 nan 8.290 nan 0.000 0.624 113 N N -0.126 118.538 118.700 -0.061 0.000 2.204 113 N HA 0.411 5.152 4.740 0.003 0.000 0.219 113 N C -0.488 174.976 175.510 -0.077 0.000 1.151 113 N CA 0.275 53.286 53.050 -0.066 0.000 0.867 113 N CB 1.310 39.775 38.487 -0.037 0.000 1.043 113 N HN 0.577 nan 8.380 nan 0.000 0.516 114 C N 1.585 120.833 119.300 -0.087 0.000 2.346 114 C HA 0.462 4.924 4.460 0.003 0.000 0.326 114 C C -0.446 174.469 174.990 -0.125 0.000 1.224 114 C CA -0.912 58.049 59.018 -0.096 0.000 1.408 114 C CB -0.636 27.064 27.740 -0.066 0.000 2.089 114 C HN 0.241 nan 8.230 nan 0.000 0.456 115 L N 6.234 127.353 121.223 -0.173 0.000 2.331 115 L HA 0.537 4.879 4.340 0.003 0.000 0.278 115 L C -0.174 176.513 176.870 -0.306 0.000 1.106 115 L CA -0.178 54.540 54.840 -0.204 0.000 0.824 115 L CB 1.291 43.223 42.059 -0.212 0.000 1.142 115 L HN 0.408 nan 8.230 nan 0.000 0.443 116 V N 4.012 123.830 119.914 -0.160 0.000 2.495 116 V HA 0.366 4.488 4.120 0.003 0.000 0.298 116 V C -0.692 175.454 176.094 0.087 0.000 1.031 116 V CA -0.556 61.693 62.300 -0.084 0.000 0.871 116 V CB 1.481 33.339 31.823 0.058 0.000 0.988 116 V HN 0.443 nan 8.190 nan 0.000 0.432 117 Y N 3.261 123.619 120.300 0.098 0.000 2.328 117 Y HA 0.477 5.028 4.550 0.002 0.000 0.337 117 Y C 0.411 176.384 175.900 0.121 0.000 0.966 117 Y CA -1.001 57.150 58.100 0.086 0.000 1.136 117 Y CB 1.656 40.175 38.460 0.098 0.000 1.170 117 Y HN 0.529 nan 8.280 nan 0.000 0.470 118 N N 5.447 124.275 118.700 0.214 0.000 2.476 118 N HA 0.462 5.204 4.740 0.003 0.000 0.257 118 N C -1.117 174.404 175.510 0.019 0.000 0.970 118 N CA -0.271 52.860 53.050 0.134 0.000 0.938 118 N CB 1.890 40.411 38.487 0.056 0.000 1.144 118 N HN 0.597 nan 8.380 nan 0.000 0.500 119 I N 1.584 122.176 120.570 0.036 0.000 2.474 119 I HA 0.372 4.543 4.170 0.003 0.000 0.294 119 I C -0.020 176.072 176.117 -0.042 0.000 1.005 119 I CA -0.665 60.605 61.300 -0.051 0.000 1.113 119 I CB 1.861 39.862 38.000 0.002 0.000 1.289 119 I HN 0.042 nan 8.210 nan 0.000 0.436 120 K N 6.619 126.964 120.400 -0.092 0.000 2.324 120 K HA 0.778 5.099 4.320 0.003 0.000 0.253 120 K C -1.223 175.345 176.600 -0.054 0.000 0.932 120 K CA -0.608 55.638 56.287 -0.069 0.000 0.799 120 K CB 2.774 35.230 32.500 -0.073 0.000 1.154 120 K HN 0.454 nan 8.250 nan 0.000 0.425 121 I N 3.161 123.711 120.570 -0.034 0.000 2.686 121 I HA 0.414 4.586 4.170 0.003 0.000 0.295 121 I C -1.202 174.935 176.117 0.034 0.000 1.114 121 I CA -0.893 60.422 61.300 0.024 0.000 1.038 121 I CB 2.028 40.093 38.000 0.108 0.000 1.238 121 I HN 0.341 nan 8.210 nan 0.000 0.420 122 L N 4.437 125.707 121.223 0.078 0.000 2.441 122 L HA 0.667 5.009 4.340 0.003 0.000 0.270 122 L C -0.273 176.689 176.870 0.153 0.000 0.973 122 L CA -0.419 54.478 54.840 0.095 0.000 0.842 122 L CB 2.012 44.108 42.059 0.061 0.000 1.239 122 L HN 0.721 nan 8.230 nan 0.000 0.406 123 G N 1.574 110.486 108.800 0.188 0.000 2.448 123 G HA2 0.735 4.697 3.960 0.003 0.000 0.324 123 G HA3 0.735 4.697 3.960 0.003 0.000 0.324 123 G C -0.847 174.230 174.900 0.296 0.000 1.203 123 G CA -0.531 44.747 45.100 0.296 0.000 0.954 123 G HN 0.814 nan 8.290 nan 0.000 0.480 124 C N 0.076 119.583 119.300 0.344 0.000 3.321 124 C HA 0.722 5.183 4.460 0.003 0.000 0.329 124 C C 0.256 175.347 174.990 0.169 0.000 1.394 124 C CA -1.052 58.112 59.018 0.245 0.000 1.291 124 C CB 1.258 29.081 27.740 0.138 0.000 1.606 124 C HN 0.843 nan 8.230 nan 0.000 0.463 125 N N -0.919 117.866 118.700 0.141 0.000 2.708 125 N HA -0.182 4.560 4.740 0.003 0.000 0.251 125 N C -0.720 174.790 175.510 0.000 0.000 1.123 125 N CA 1.235 54.329 53.050 0.072 0.000 0.739 125 N CB -1.643 36.888 38.487 0.073 0.000 1.113 125 N HN 0.803 nan 8.380 nan 0.000 0.561 126 F N 1.918 121.860 119.950 -0.013 0.000 2.504 126 F HA 0.220 4.749 4.527 0.002 0.000 0.369 126 F C -1.206 174.574 175.800 -0.034 0.000 1.082 126 F CA -1.565 56.393 58.000 -0.071 0.000 1.216 126 F CB 0.382 39.297 39.000 -0.141 0.000 1.108 126 F HN -0.095 nan 8.300 nan 0.000 0.554 127 P HA 0.032 nan 4.420 nan 0.000 0.271 127 P C -2.122 175.228 177.300 0.083 0.000 1.226 127 P CA -1.195 61.949 63.100 0.072 0.000 0.765 127 P CB 0.802 32.525 31.700 0.037 0.000 0.835 128 P HA -0.148 nan 4.420 nan 0.000 0.216 128 P C 0.645 177.971 177.300 0.042 0.000 1.150 128 P CA 1.515 64.650 63.100 0.059 0.000 0.837 128 P CB 0.053 31.785 31.700 0.053 0.000 0.786 129 N N -0.473 118.248 118.700 0.035 0.000 2.268 129 N HA 0.137 4.879 4.740 0.003 0.000 0.204 129 N C 1.071 176.593 175.510 0.021 0.000 1.124 129 N CA -0.413 52.651 53.050 0.024 0.000 0.838 129 N CB 0.203 38.702 38.487 0.020 0.000 0.994 129 N HN 0.129 nan 8.380 nan 0.000 0.489 130 G N 1.553 110.371 108.800 0.030 0.000 2.599 130 G HA2 0.096 4.057 3.960 0.003 0.000 0.264 130 G HA3 0.096 4.057 3.960 0.003 0.000 0.264 130 G C -1.256 173.652 174.900 0.013 0.000 1.200 130 G CA -0.907 44.208 45.100 0.025 0.000 0.896 130 G HN -0.066 nan 8.290 nan 0.000 0.536 131 P HA -0.076 nan 4.420 nan 0.000 0.218 131 P C 1.206 178.491 177.300 -0.024 0.000 1.149 131 P CA 0.399 63.488 63.100 -0.018 0.000 0.817 131 P CB 0.093 31.773 31.700 -0.032 0.000 0.785 135 K N 1.243 121.635 120.400 -0.013 0.000 3.096 135 K HA -0.169 4.152 4.320 0.003 0.000 0.266 135 K C 0.142 176.730 176.600 -0.019 0.000 1.043 135 K CA 0.823 57.102 56.287 -0.014 0.000 0.758 135 K CB -1.054 31.437 32.500 -0.015 0.000 1.260 135 K HN 0.381 nan 8.250 nan 0.000 0.481 136 K N -0.295 120.088 120.400 -0.029 0.000 2.358 136 K HA 0.024 4.346 4.320 0.003 0.000 0.200 136 K C 0.740 177.305 176.600 -0.058 0.000 1.030 136 K CA 0.337 56.602 56.287 -0.036 0.000 1.097 136 K CB 0.649 33.129 32.500 -0.033 0.000 0.862 136 K HN 0.439 nan 8.250 nan 0.000 0.534 137 T N -0.771 113.739 114.554 -0.073 0.000 2.904 137 T HA 0.164 4.516 4.350 0.003 0.000 0.290 137 T C 0.374 175.015 174.700 -0.098 0.000 1.018 137 T CA -0.519 61.510 62.100 -0.120 0.000 1.075 137 T CB 1.278 70.035 68.868 -0.184 0.000 0.986 137 T HN 0.046 nan 8.240 nan 0.000 0.523 138 Q N 1.086 120.815 119.800 -0.118 0.000 2.318 138 Q HA 0.485 4.826 4.340 0.003 0.000 0.371 138 Q C 0.530 176.491 176.000 -0.065 0.000 0.896 138 Q CA -0.580 55.181 55.803 -0.068 0.000 1.134 138 Q CB 0.734 29.439 28.738 -0.056 0.000 1.329 138 Q HN 1.294 nan 8.270 nan 0.000 0.413 139 G N 0.370 109.102 108.800 -0.113 0.000 2.730 139 G HA2 -0.224 3.738 3.960 0.003 0.000 0.686 139 G HA3 -0.224 3.738 3.960 0.003 0.000 0.686 139 G C -1.161 173.653 174.900 -0.143 0.000 1.343 139 G CA -1.077 43.980 45.100 -0.073 0.000 0.826 139 G HN 0.281 nan 8.290 nan 0.000 0.582 140 W N 0.267 121.613 121.300 0.076 0.000 2.313 140 W HA 0.611 5.273 4.660 0.003 0.000 0.328 140 W C 0.629 177.181 176.519 0.055 0.000 1.197 140 W CA -0.238 57.151 57.345 0.073 0.000 1.235 140 W CB 1.062 30.558 29.460 0.060 0.000 1.158 140 W HN 0.807 nan 8.180 nan 0.000 0.578 141 E N 3.681 124.083 120.200 0.337 0.000 2.349 141 E HA 0.274 4.626 4.350 0.003 0.000 0.262 141 E C -1.957 174.734 176.600 0.152 0.000 1.088 141 E CA -1.810 54.713 56.400 0.204 0.000 0.899 141 E CB 0.358 30.166 29.700 0.180 0.000 1.044 141 E HN -0.017 nan 8.360 nan 0.000 0.420 142 P HA 0.041 nan 4.420 nan 0.000 0.271 142 P C -0.506 176.801 177.300 0.011 0.000 1.233 142 P CA -0.317 62.783 63.100 0.000 0.000 0.789 142 P CB 0.343 32.033 31.700 -0.017 0.000 0.951 143 C N -0.860 118.435 119.300 -0.008 0.000 3.285 143 C HA 0.760 5.222 4.460 0.003 0.000 0.320 143 C C -0.617 174.377 174.990 0.006 0.000 1.411 143 C CA -0.823 58.198 59.018 0.005 0.000 1.429 143 C CB 1.306 29.048 27.740 0.004 0.000 1.812 143 C HN 0.779 nan 8.230 nan 0.000 0.454 144 C N 1.758 121.061 119.300 0.005 0.000 2.364 144 C HA 0.735 5.197 4.460 0.003 0.000 0.324 144 C C -0.143 174.871 174.990 0.040 0.000 1.234 144 C CA 0.205 59.235 59.018 0.020 0.000 1.417 144 C CB 0.018 27.761 27.740 0.005 0.000 2.101 144 C HN 1.093 nan 8.230 nan 0.000 0.466 148 Y N -1.858 118.249 120.300 -0.322 0.000 2.581 148 Y HA 0.604 5.155 4.550 0.002 0.000 0.337 148 Y C -0.356 175.493 175.900 -0.086 0.000 1.108 148 Y CA -1.224 56.803 58.100 -0.121 0.000 1.033 148 Y CB 1.157 39.664 38.460 0.078 0.000 1.318 148 Y HN 0.526 nan 8.280 nan 0.000 0.459 149 T N 0.390 114.978 114.554 0.057 0.000 2.904 149 T HA 0.700 5.051 4.350 0.003 0.000 0.290 149 T C -0.486 174.256 174.700 0.070 0.000 1.018 149 T CA -0.675 61.405 62.100 -0.033 0.000 1.075 149 T CB 1.657 70.514 68.868 -0.019 0.000 0.986 149 T HN 1.002 nan 8.240 nan 0.000 0.523 150 R N 1.162 121.662 120.500 0.000 0.000 2.633 150 R HA 0.251 4.592 4.340 0.003 0.000 0.256 150 R C -1.289 175.014 176.300 0.005 0.000 1.131 150 R CA -0.359 55.767 56.100 0.045 0.000 0.994 150 R CB 0.869 31.231 30.300 0.104 0.000 1.261 150 R HN 0.829 nan 8.270 nan 0.000 0.446 151 D N 2.981 123.390 120.400 0.016 0.000 2.911 151 D HA -0.195 4.446 4.640 0.003 0.000 0.227 151 D C 0.701 177.004 176.300 0.005 0.000 1.164 151 D CA 2.050 56.056 54.000 0.010 0.000 0.782 151 D CB -0.987 39.819 40.800 0.009 0.000 1.094 151 D HN 1.101 nan 8.370 nan 0.000 0.425 152 G N -1.876 106.925 108.800 0.001 0.000 2.179 152 G HA2 -0.236 3.725 3.960 0.003 0.000 0.260 152 G HA3 -0.236 3.725 3.960 0.003 0.000 0.260 152 G C 0.473 175.377 174.900 0.007 0.000 0.977 152 G CA 1.275 46.380 45.100 0.008 0.000 0.641 152 G HN 1.258 nan 8.290 nan 0.000 0.533 153 V N -2.958 116.929 119.914 -0.044 0.000 3.164 153 V HA 0.933 5.054 4.120 0.003 0.000 0.313 153 V C 0.056 175.960 176.094 -0.317 0.000 1.188 153 V CA -1.429 60.809 62.300 -0.103 0.000 1.058 153 V CB 1.999 33.810 31.823 -0.019 0.000 1.110 153 V HN 0.764 nan 8.190 nan 0.000 0.453 154 L N 1.214 122.103 121.223 -0.557 0.000 2.282 154 L HA 0.758 5.100 4.340 0.003 0.000 0.288 154 L C -0.280 176.413 176.870 -0.294 0.000 1.033 154 L CA 0.236 54.727 54.840 -0.581 0.000 0.807 154 L CB 0.678 42.118 42.059 -1.032 0.000 1.209 154 L HN 0.992 nan 8.230 nan 0.000 0.423 155 C N 2.791 121.822 119.300 -0.448 0.000 2.399 155 C HA 0.981 5.442 4.460 0.003 0.000 0.348 155 C C 0.552 175.196 174.990 -0.577 0.000 1.183 155 C CA -0.457 58.239 59.018 -0.536 0.000 2.023 155 C CB 1.014 28.273 27.740 -0.802 0.000 2.361 155 C HN 0.985 nan 8.230 nan 0.000 0.521 156 G N 0.823 109.421 108.800 -0.336 0.000 2.696 156 G HA2 0.664 4.625 3.960 0.003 0.000 0.295 156 G HA3 0.664 4.625 3.960 0.003 0.000 0.295 156 G C -2.104 172.765 174.900 -0.051 0.000 1.398 156 G CA -0.239 44.770 45.100 -0.152 0.000 0.920 156 G HN 0.687 nan 8.290 nan 0.000 0.492 157 Q N -0.122 119.708 119.800 0.050 0.000 2.315 157 Q HA 0.633 4.974 4.340 0.003 0.000 0.273 157 Q C -1.338 174.715 176.000 0.089 0.000 1.053 157 Q CA -0.710 55.175 55.803 0.137 0.000 0.817 157 Q CB 2.973 31.879 28.738 0.280 0.000 1.326 157 Q HN 0.550 nan 8.270 nan 0.000 0.423 158 T N 1.816 116.423 114.554 0.088 0.000 2.909 158 T HA 0.606 4.958 4.350 0.003 0.000 0.299 158 T C -0.531 174.177 174.700 0.013 0.000 1.073 158 T CA -0.586 61.525 62.100 0.018 0.000 0.999 158 T CB 1.263 70.102 68.868 -0.049 0.000 1.098 158 T HN 0.324 nan 8.240 nan 0.000 0.477 162 L N 2.612 123.884 121.223 0.082 0.000 2.276 162 L HA 0.370 4.712 4.340 0.003 0.000 0.286 162 L C 0.258 177.061 176.870 -0.113 0.000 1.061 162 L CA -0.494 54.171 54.840 -0.291 0.000 0.807 162 L CB 1.379 43.100 42.059 -0.563 0.000 1.177 162 L HN 0.749 nan 8.230 nan 0.000 0.429 163 K N 2.769 123.078 120.400 -0.152 0.000 2.322 163 K HA 0.307 4.628 4.320 0.003 0.000 0.283 163 K C -0.882 175.580 176.600 -0.229 0.000 1.042 163 K CA -0.444 55.691 56.287 -0.254 0.000 0.958 163 K CB 0.777 33.187 32.500 -0.149 0.000 0.984 163 K HN 0.501 nan 8.250 nan 0.000 0.473 164 C N 1.618 120.768 119.300 -0.250 0.000 2.529 164 C HA 0.414 4.875 4.460 0.003 0.000 0.329 164 C C 1.918 176.830 174.990 -0.130 0.000 1.194 164 C CA -0.744 58.181 59.018 -0.156 0.000 1.779 164 C CB 1.166 28.834 27.740 -0.121 0.000 2.322 164 C HN 0.999 nan 8.230 nan 0.000 0.500 165 A N 0.926 123.694 122.820 -0.087 0.000 1.948 165 A HA -0.210 4.112 4.320 0.003 0.000 0.220 165 A C 1.830 179.377 177.584 -0.062 0.000 1.177 165 A CA 2.177 54.176 52.037 -0.064 0.000 0.636 165 A CB -0.540 18.433 19.000 -0.045 0.000 0.815 165 A HN 0.964 nan 8.150 nan 0.000 0.449 166 D N -1.423 118.941 120.400 -0.061 0.000 2.172 166 D HA -0.113 4.529 4.640 0.003 0.000 0.196 166 D C 1.613 177.880 176.300 -0.055 0.000 0.999 166 D CA 2.156 56.126 54.000 -0.049 0.000 0.856 166 D CB -0.234 40.540 40.800 -0.043 0.000 0.934 166 D HN 0.735 nan 8.370 nan 0.000 0.453 167 G N -0.189 108.555 108.800 -0.093 0.000 2.201 167 G HA2 -0.211 3.751 3.960 0.003 0.000 0.212 167 G HA3 -0.211 3.751 3.960 0.003 0.000 0.212 167 G C 0.449 175.268 174.900 -0.135 0.000 0.994 167 G CA -0.047 44.994 45.100 -0.098 0.000 0.644 167 G HN 0.205 nan 8.290 nan 0.000 0.508 168 N N 0.415 119.041 118.700 -0.124 0.000 2.364 168 N HA 0.467 5.209 4.740 0.003 0.000 0.264 168 N C -0.483 174.881 175.510 -0.243 0.000 1.263 168 N CA 0.086 53.089 53.050 -0.079 0.000 0.959 168 N CB 0.300 38.775 38.487 -0.020 0.000 1.204 168 N HN 0.361 nan 8.380 nan 0.000 0.550 169 H N 0.299 119.370 119.070 0.002 0.000 2.637 169 H HA 0.311 4.868 4.556 0.003 0.000 0.363 169 H C -0.846 174.491 175.328 0.016 0.000 1.131 169 H CA -0.642 55.408 56.048 0.004 0.000 1.183 169 H CB 2.365 32.137 29.762 0.018 0.000 1.637 169 H HN 0.239 nan 8.280 nan 0.000 0.531 170 L N 3.181 124.477 121.223 0.121 0.000 2.280 170 L HA 0.251 4.592 4.340 0.003 0.000 0.287 170 L C 0.316 177.289 176.870 0.171 0.000 1.023 170 L CA -0.303 54.609 54.840 0.120 0.000 0.819 170 L CB 0.943 43.056 42.059 0.092 0.000 1.212 170 L HN 0.704 nan 8.230 nan 0.000 0.420 171 T N 1.895 116.536 114.554 0.145 0.000 2.928 171 T HA 0.750 5.101 4.350 0.003 0.000 0.284 171 T C 0.094 174.826 174.700 0.054 0.000 1.008 171 T CA -0.319 61.851 62.100 0.116 0.000 1.057 171 T CB 1.199 70.103 68.868 0.060 0.000 1.018 171 T HN 0.922 nan 8.240 nan 0.000 0.493 172 C N 1.006 120.291 119.300 -0.025 0.000 3.291 172 C HA 0.849 5.311 4.460 0.003 0.000 0.316 172 C C -1.126 173.808 174.990 -0.093 0.000 1.391 172 C CA -1.008 57.874 59.018 -0.227 0.000 1.394 172 C CB 0.824 28.095 27.740 -0.782 0.000 1.744 172 C HN 1.184 nan 8.230 nan 0.000 0.461 173 H N 0.748 119.678 119.070 -0.234 0.000 2.658 173 H HA 0.802 5.360 4.556 0.002 0.000 0.337 173 H C -1.722 173.514 175.328 -0.153 0.000 1.009 173 H CA -0.925 55.035 56.048 -0.147 0.000 1.231 173 H CB 1.119 30.822 29.762 -0.099 0.000 1.508 173 H HN 0.686 nan 8.280 nan 0.000 0.517 174 L N 5.633 126.937 121.223 0.137 0.000 2.307 174 L HA 0.525 4.867 4.340 0.003 0.000 0.284 174 L C 0.148 176.977 176.870 -0.068 0.000 1.023 174 L CA -0.245 54.561 54.840 -0.057 0.000 0.810 174 L CB 1.267 43.265 42.059 -0.102 0.000 1.231 174 L HN 0.555 nan 8.230 nan 0.000 0.423 175 R N 1.993 122.395 120.500 -0.164 0.000 2.371 175 R HA 0.674 5.015 4.340 0.003 0.000 0.312 175 R C -0.943 175.280 176.300 -0.129 0.000 0.980 175 R CA -0.501 55.513 56.100 -0.143 0.000 0.867 175 R CB 1.577 31.753 30.300 -0.207 0.000 1.163 175 R HN 0.548 nan 8.270 nan 0.000 0.492 176 T N 0.765 115.213 114.554 -0.176 0.000 2.912 176 T HA 0.458 4.810 4.350 0.003 0.000 0.288 176 T C -0.228 174.246 174.700 -0.376 0.000 1.030 176 T CA -0.617 61.298 62.100 -0.310 0.000 1.020 176 T CB 2.155 70.689 68.868 -0.557 0.000 1.056 176 T HN 0.272 nan 8.240 nan 0.000 0.480 177 T N 2.402 116.727 114.554 -0.381 0.000 2.847 177 T HA 0.464 4.816 4.350 0.003 0.000 0.291 177 T C -1.306 173.229 174.700 -0.275 0.000 0.998 177 T CA -0.484 61.452 62.100 -0.273 0.000 0.967 177 T CB 0.243 69.045 68.868 -0.110 0.000 0.954 177 T HN 0.434 nan 8.240 nan 0.000 0.441 178 Y N 2.408 122.722 120.300 0.023 0.000 2.328 178 Y HA 0.528 5.080 4.550 0.003 0.000 0.337 178 Y C 0.968 176.960 175.900 0.154 0.000 1.008 178 Y CA -1.016 57.179 58.100 0.159 0.000 1.129 178 Y CB 1.062 39.603 38.460 0.136 0.000 1.185 178 Y HN 0.289 nan 8.280 nan 0.000 0.476 179 R N 2.017 122.752 120.500 0.391 0.000 2.320 179 R HA 0.334 4.676 4.340 0.003 0.000 0.319 179 R C -0.445 176.041 176.300 0.310 0.000 0.969 179 R CA -0.597 55.685 56.100 0.304 0.000 0.857 179 R CB 1.691 32.102 30.300 0.186 0.000 1.160 179 R HN 0.590 nan 8.270 nan 0.000 0.491 180 S N 1.545 117.379 115.700 0.224 0.000 2.564 180 S HA 0.070 4.542 4.470 0.003 0.000 0.278 180 S C 0.836 175.447 174.600 0.018 0.000 1.333 180 S CA -0.236 57.942 58.200 -0.037 0.000 1.048 180 S CB 0.661 63.545 63.200 -0.526 0.000 0.900 180 S HN 0.570 nan 8.310 nan 0.000 0.505 181 K N 2.017 122.427 120.400 0.016 0.000 2.444 181 K HA 0.129 4.450 4.320 0.003 0.000 0.193 181 K C 0.511 177.098 176.600 -0.022 0.000 1.024 181 K CA 0.117 56.411 56.287 0.011 0.000 1.077 181 K CB 0.185 32.697 32.500 0.019 0.000 0.833 181 K HN 0.449 nan 8.250 nan 0.000 0.517 182 K N 0.975 121.334 120.400 -0.069 0.000 2.098 182 K HA 0.315 4.637 4.320 0.003 0.000 0.257 182 K C -0.643 175.922 176.600 -0.058 0.000 0.999 182 K CA -0.436 55.806 56.287 -0.074 0.000 0.924 182 K CB 1.072 33.495 32.500 -0.127 0.000 1.028 182 K HN -0.036 nan 8.250 nan 0.000 0.466 183 A N 2.188 124.984 122.820 -0.040 0.000 2.450 183 A HA 0.278 4.599 4.320 0.003 0.000 0.255 183 A C 1.085 178.650 177.584 -0.031 0.000 1.096 183 A CA 0.547 52.569 52.037 -0.025 0.000 0.778 183 A CB 0.456 19.446 19.000 -0.016 0.000 1.031 183 A HN 0.941 nan 8.150 nan 0.000 0.494 184 A N 2.545 125.356 122.820 -0.015 0.000 1.958 184 A HA -0.213 4.109 4.320 0.003 0.000 0.221 184 A C 2.017 179.594 177.584 -0.012 0.000 1.178 184 A CA 2.410 54.443 52.037 -0.007 0.000 0.642 184 A CB -0.418 18.588 19.000 0.009 0.000 0.816 184 A HN 0.839 nan 8.150 nan 0.000 0.453 185 K N -0.300 120.094 120.400 -0.011 0.000 2.211 185 K HA -0.016 4.305 4.320 0.003 0.000 0.204 185 K C 1.369 177.959 176.600 -0.017 0.000 1.047 185 K CA 1.357 57.638 56.287 -0.010 0.000 0.935 185 K CB -0.329 32.166 32.500 -0.007 0.000 0.728 185 K HN 0.425 nan 8.250 nan 0.000 0.452 186 A N -0.280 122.524 122.820 -0.027 0.000 2.500 186 A HA 0.323 4.645 4.320 0.003 0.000 0.267 186 A C -0.412 177.138 177.584 -0.057 0.000 1.290 186 A CA -0.341 51.675 52.037 -0.035 0.000 0.928 186 A CB -0.006 18.973 19.000 -0.033 0.000 1.066 186 A HN 0.135 nan 8.150 nan 0.000 0.516 187 L N -0.011 121.178 121.223 -0.057 0.000 2.385 187 L HA 0.638 4.979 4.340 0.003 0.000 0.273 187 L C 0.417 177.263 176.870 -0.039 0.000 0.990 187 L CA -0.598 54.194 54.840 -0.079 0.000 0.821 187 L CB 1.729 43.720 42.059 -0.113 0.000 1.279 187 L HN 0.391 nan 8.230 nan 0.000 0.412 191 P HA 0.315 nan 4.420 nan 0.000 0.279 191 P C -0.344 177.155 177.300 0.332 0.000 1.276 191 P CA -0.490 62.739 63.100 0.216 0.000 0.801 191 P CB 0.668 32.513 31.700 0.241 0.000 1.127 192 F N 2.425 122.474 119.950 0.166 0.000 2.623 192 F HA 0.066 4.595 4.527 0.002 0.000 0.383 192 F C 0.872 176.755 175.800 0.138 0.000 1.077 192 F CA 1.150 59.207 58.000 0.096 0.000 1.268 192 F CB 0.120 39.118 39.000 -0.004 0.000 1.053 192 F HN 0.432 nan 8.300 nan 0.000 0.571 193 H N 3.522 122.135 119.070 -0.762 0.000 2.905 193 H HA 0.446 5.004 4.556 0.003 0.000 0.280 193 H C -1.900 172.851 175.328 -0.961 0.000 1.445 193 H CA -1.239 54.434 56.048 -0.625 0.000 1.165 193 H CB 0.617 30.180 29.762 -0.332 0.000 1.857 193 H HN 0.475 nan 8.280 nan 0.000 0.567 194 F N -0.146 119.670 119.950 -0.223 0.000 2.618 194 F HA 0.619 5.147 4.527 0.002 0.000 0.332 194 F C 0.331 176.007 175.800 -0.207 0.000 1.061 194 F CA -0.940 56.908 58.000 -0.253 0.000 0.974 194 F CB 2.256 41.192 39.000 -0.105 0.000 1.310 194 F HN 0.558 nan 8.300 nan 0.000 0.491 195 S N 0.646 116.354 115.700 0.014 0.000 2.668 195 S HA 0.394 4.866 4.470 0.003 0.000 0.277 195 S C -1.780 172.804 174.600 -0.027 0.000 1.170 195 S CA -0.832 57.325 58.200 -0.072 0.000 0.994 195 S CB 0.591 63.697 63.200 -0.157 0.000 1.051 195 S HN 0.518 nan 8.310 nan 0.000 0.484 196 D N 2.827 123.213 120.400 -0.024 0.000 2.264 196 D HA 0.378 5.019 4.640 0.003 0.000 0.249 196 D C -0.474 175.852 176.300 0.043 0.000 1.070 196 D CA 0.305 54.304 54.000 -0.001 0.000 0.912 196 D CB 1.088 41.877 40.800 -0.018 0.000 1.193 196 D HN 0.674 nan 8.370 nan 0.000 0.427 197 H N 0.547 119.575 119.070 -0.071 0.000 2.865 197 H HA 0.381 4.938 4.556 0.002 0.000 0.362 197 H C -1.363 173.940 175.328 -0.040 0.000 1.114 197 H CA -0.768 55.233 56.048 -0.078 0.000 1.208 197 H CB 1.178 30.868 29.762 -0.120 0.000 1.727 197 H HN 0.236 nan 8.280 nan 0.000 0.534 198 R N 6.056 126.215 120.500 -0.569 0.000 2.443 198 R HA 0.310 4.652 4.340 0.003 0.000 0.287 198 R C -2.982 173.010 176.300 -0.514 0.000 1.425 198 R CA -1.884 53.962 56.100 -0.423 0.000 1.300 198 R CB 0.976 31.199 30.300 -0.127 0.000 1.129 198 R HN 0.454 nan 8.270 nan 0.000 0.577 199 P HA 0.175 nan 4.420 nan 0.000 0.282 199 P C -1.242 176.094 177.300 0.061 0.000 1.274 199 P CA -0.068 62.917 63.100 -0.192 0.000 0.770 199 P CB 1.387 33.075 31.700 -0.020 0.000 0.867 200 E N 2.823 123.103 120.200 0.134 0.000 2.292 200 E HA 0.456 4.807 4.350 0.003 0.000 0.272 200 E C -0.553 176.174 176.600 0.212 0.000 0.881 200 E CA -0.835 55.671 56.400 0.177 0.000 0.754 200 E CB 2.262 32.053 29.700 0.151 0.000 1.201 200 E HN 0.417 nan 8.360 nan 0.000 0.425 201 I N 3.456 124.154 120.570 0.212 0.000 2.307 201 I HA 0.054 4.226 4.170 0.003 0.000 0.287 201 I C 1.226 177.436 176.117 0.155 0.000 1.054 201 I CA -0.292 61.142 61.300 0.222 0.000 1.218 201 I CB 0.965 39.130 38.000 0.275 0.000 1.398 201 I HN 0.461 nan 8.210 nan 0.000 0.475 202 V N 2.554 122.547 119.914 0.130 0.000 3.541 202 V HA 0.232 4.354 4.120 0.003 0.000 0.267 202 V C 0.594 176.716 176.094 0.046 0.000 1.213 202 V CA 0.612 62.958 62.300 0.077 0.000 1.149 202 V CB -0.607 31.250 31.823 0.057 0.000 0.822 202 V HN 0.763 nan 8.190 nan 0.000 0.462 203 K N -0.171 120.258 120.400 0.047 0.000 2.583 203 K HA 0.608 4.929 4.320 0.003 0.000 0.260 203 K C -2.135 174.427 176.600 -0.063 0.000 0.931 203 K CA -0.538 55.743 56.287 -0.008 0.000 0.849 203 K CB 2.824 35.312 32.500 -0.021 0.000 1.347 203 K HN -0.023 nan 8.250 nan 0.000 0.425 204 V N 3.138 122.973 119.914 -0.133 0.000 2.487 204 V HA 0.554 4.676 4.120 0.003 0.000 0.298 204 V C -0.391 175.522 176.094 -0.301 0.000 1.028 204 V CA -0.435 61.671 62.300 -0.324 0.000 0.860 204 V CB 1.337 32.993 31.823 -0.277 0.000 0.991 204 V HN 0.950 nan 8.190 nan 0.000 0.427 205 S N 2.146 117.618 115.700 -0.379 0.000 2.851 205 S HA 0.696 5.167 4.470 0.003 0.000 0.313 205 S C -0.261 174.174 174.600 -0.276 0.000 1.163 205 S CA -0.761 57.283 58.200 -0.258 0.000 0.850 205 S CB 1.663 64.758 63.200 -0.176 0.000 1.245 205 S HN 0.734 nan 8.310 nan 0.000 0.558 206 E N 0.884 120.976 120.200 -0.180 0.000 2.252 206 E HA -0.236 4.116 4.350 0.003 0.000 0.218 206 E C -0.364 176.144 176.600 -0.153 0.000 1.253 206 E CA 0.661 56.973 56.400 -0.147 0.000 0.705 206 E CB -1.882 27.735 29.700 -0.139 0.000 1.172 206 E HN 0.878 nan 8.360 nan 0.000 0.369 207 N N -0.755 117.860 118.700 -0.141 0.000 2.725 207 N HA -0.242 4.499 4.740 0.003 0.000 0.251 207 N C 0.460 175.880 175.510 -0.151 0.000 1.031 207 N CA 2.317 55.295 53.050 -0.121 0.000 0.720 207 N CB -1.197 37.242 38.487 -0.081 0.000 0.930 207 N HN 0.945 nan 8.380 nan 0.000 0.543 208 G N -1.418 107.235 108.800 -0.244 0.000 2.198 208 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 208 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 208 G C 0.725 175.434 174.900 -0.319 0.000 1.025 208 G CA 1.233 46.147 45.100 -0.310 0.000 0.769 208 G HN 1.463 nan 8.290 nan 0.000 0.507 209 T N -3.667 110.668 114.554 -0.365 0.000 2.975 209 T HA 0.572 4.924 4.350 0.003 0.000 0.261 209 T C 0.416 174.967 174.700 -0.249 0.000 0.984 209 T CA 0.508 62.508 62.100 -0.167 0.000 0.911 209 T CB 0.646 69.474 68.868 -0.067 0.000 1.127 209 T HN 0.911 nan 8.240 nan 0.000 0.514 210 L N 1.877 122.776 121.223 -0.540 0.000 2.325 210 L HA 0.729 5.071 4.340 0.003 0.000 0.281 210 L C -1.962 174.502 176.870 -0.676 0.000 1.004 210 L CA -1.306 53.300 54.840 -0.389 0.000 0.823 210 L CB 0.970 42.890 42.059 -0.232 0.000 1.236 210 L HN 0.123 nan 8.230 nan 0.000 0.415 211 F N 3.032 122.808 119.950 -0.291 0.000 2.477 211 F HA 0.417 4.946 4.527 0.002 0.000 0.335 211 F C 0.254 175.998 175.800 -0.094 0.000 1.130 211 F CA -0.675 57.163 58.000 -0.271 0.000 0.948 211 F CB 1.635 40.278 39.000 -0.595 0.000 1.154 211 F HN 0.454 nan 8.300 nan 0.000 0.439 212 E N 3.986 124.244 120.200 0.096 0.000 2.001 212 E HA 0.227 4.579 4.350 0.003 0.000 0.279 212 E C -0.940 175.764 176.600 0.172 0.000 1.045 212 E CA -0.366 56.099 56.400 0.108 0.000 0.833 212 E CB 0.540 30.273 29.700 0.056 0.000 1.077 212 E HN 0.655 nan 8.360 nan 0.000 0.397 213 Q N 2.616 122.540 119.800 0.208 0.000 2.245 213 Q HA 0.295 4.636 4.340 0.003 0.000 0.256 213 Q C -0.980 175.162 176.000 0.235 0.000 0.942 213 Q CA -0.808 55.138 55.803 0.237 0.000 0.896 213 Q CB 1.801 30.699 28.738 0.267 0.000 1.272 213 Q HN 0.539 nan 8.270 nan 0.000 0.442 214 H N 0.722 119.870 119.070 0.131 0.000 2.679 214 H HA 0.409 4.967 4.556 0.002 0.000 0.367 214 H C -1.494 173.902 175.328 0.114 0.000 1.162 214 H CA -0.508 55.604 56.048 0.107 0.000 1.181 214 H CB 1.643 31.452 29.762 0.078 0.000 1.693 214 H HN 0.510 nan 8.280 nan 0.000 0.538 215 E N 2.675 122.468 120.200 -0.679 0.000 2.331 215 E HA 0.397 4.749 4.350 0.003 0.000 0.275 215 E C -1.543 174.833 176.600 -0.373 0.000 0.895 215 E CA -0.693 55.531 56.400 -0.294 0.000 0.753 215 E CB 1.885 31.593 29.700 0.012 0.000 1.216 215 E HN 0.633 nan 8.360 nan 0.000 0.434 216 S N 1.450 117.089 115.700 -0.101 0.000 2.571 216 S HA 0.614 5.085 4.470 0.003 0.000 0.284 216 S C -1.293 173.342 174.600 0.058 0.000 1.128 216 S CA -0.691 57.502 58.200 -0.011 0.000 0.970 216 S CB 1.515 64.747 63.200 0.054 0.000 1.039 216 S HN 0.577 nan 8.310 nan 0.000 0.485 217 S N 1.046 116.771 115.700 0.041 0.000 2.533 217 S HA 0.815 5.286 4.470 0.003 0.000 0.271 217 S C -1.456 173.126 174.600 -0.029 0.000 1.143 217 S CA -0.719 57.497 58.200 0.027 0.000 0.891 217 S CB 1.360 64.567 63.200 0.011 0.000 1.105 217 S HN 0.451 nan 8.310 nan 0.000 0.468 218 V N 1.530 121.408 119.914 -0.059 0.000 2.623 218 V HA 0.815 4.936 4.120 0.003 0.000 0.304 218 V C 0.147 176.132 176.094 -0.181 0.000 1.054 218 V CA -0.489 61.749 62.300 -0.103 0.000 0.882 218 V CB 1.559 33.349 31.823 -0.056 0.000 1.002 218 V HN 1.318 nan 8.190 nan 0.000 0.424 219 A N 6.057 128.658 122.820 -0.364 0.000 2.301 219 A HA 0.968 5.290 4.320 0.003 0.000 0.298 219 A C 0.078 177.457 177.584 -0.342 0.000 1.185 219 A CA -0.384 51.350 52.037 -0.505 0.000 0.830 219 A CB 0.608 18.738 19.000 -1.450 0.000 1.112 219 A HN 1.047 nan 8.150 nan 0.000 0.508 220 R N 0.711 121.111 120.500 -0.167 0.000 2.756 220 R HA 0.608 4.950 4.340 0.003 0.000 0.273 220 R C -1.614 174.699 176.300 0.022 0.000 1.030 220 R CA -0.857 55.170 56.100 -0.121 0.000 0.887 220 R CB 0.486 30.775 30.300 -0.019 0.000 1.274 220 R HN 0.442 nan 8.270 nan 0.000 0.461 221 Y N -0.385 120.042 120.300 0.212 0.000 2.593 221 Y HA 0.486 5.037 4.550 0.002 0.000 0.330 221 Y C 0.277 176.327 175.900 0.250 0.000 1.223 221 Y CA -1.451 56.843 58.100 0.324 0.000 1.350 221 Y CB 1.011 39.600 38.460 0.215 0.000 1.499 221 Y HN 0.627 nan 8.280 nan 0.000 0.554 222 C N 2.777 122.346 119.300 0.448 0.000 2.416 222 C HA 0.204 4.665 4.460 0.003 0.000 0.355 222 C C 0.872 175.933 174.990 0.118 0.000 1.211 222 C CA -0.335 58.757 59.018 0.123 0.000 1.699 222 C CB -1.783 26.017 27.740 0.100 0.000 2.310 222 C HN 0.896 nan 8.230 nan 0.000 0.539 223 Q N 2.914 122.753 119.800 0.066 0.000 2.282 223 Q HA 0.049 4.391 4.340 0.003 0.000 0.206 223 Q C 1.142 177.156 176.000 0.023 0.000 0.878 223 Q CA 0.817 56.657 55.803 0.061 0.000 0.944 223 Q CB -0.136 28.642 28.738 0.067 0.000 1.100 223 Q HN 0.813 nan 8.270 nan 0.000 0.509 224 T N -2.509 112.044 114.554 -0.002 0.000 3.051 224 T HA 0.186 4.538 4.350 0.003 0.000 0.255 224 T C 0.739 175.435 174.700 -0.006 0.000 1.085 224 T CA -0.113 61.980 62.100 -0.011 0.000 1.109 224 T CB -0.033 68.816 68.868 -0.032 0.000 0.921 224 T HN 0.261 nan 8.240 nan 0.000 0.488 225 C N 3.430 122.729 119.300 -0.000 0.000 2.293 225 C HA 0.621 5.083 4.460 0.003 0.000 0.323 225 C C -2.252 172.746 174.990 0.013 0.000 1.240 225 C CA -1.839 57.181 59.018 0.003 0.000 1.497 225 C CB 0.443 28.183 27.740 0.002 0.000 2.171 225 C HN 0.418 nan 8.230 nan 0.000 0.465 226 P HA 0.149 nan 4.420 nan 0.000 0.267 226 P C -0.265 177.033 177.300 -0.003 0.000 1.200 226 P CA 0.275 63.376 63.100 0.002 0.000 0.772 226 P CB 0.535 32.233 31.700 -0.005 0.000 0.855 227 S N 1.063 116.755 115.700 -0.014 0.000 2.442 227 S HA 0.196 4.667 4.470 0.003 0.000 0.297 227 S C 0.838 175.396 174.600 -0.069 0.000 1.131 227 S CA -0.714 57.465 58.200 -0.035 0.000 1.092 227 S CB 0.397 63.575 63.200 -0.037 0.000 0.998 227 S HN 0.439 nan 8.310 nan 0.000 0.478 228 K N 3.927 124.282 120.400 -0.075 0.000 2.459 228 K HA 0.249 4.570 4.320 0.003 0.000 0.193 228 K C 0.693 177.214 176.600 -0.132 0.000 1.030 228 K CA 0.576 56.815 56.287 -0.080 0.000 1.026 228 K CB -0.002 32.464 32.500 -0.056 0.000 0.809 228 K HN 0.707 nan 8.250 nan 0.000 0.504 229 L N -0.697 120.389 121.223 -0.229 0.000 2.693 229 L HA 0.252 4.593 4.340 0.003 0.000 0.235 229 L C 0.864 177.419 176.870 -0.525 0.000 1.127 229 L CA 0.247 54.842 54.840 -0.409 0.000 0.914 229 L CB 0.785 42.481 42.059 -0.605 0.000 1.193 229 L HN 0.356 nan 8.230 nan 0.000 0.502 230 G N -0.107 108.513 108.800 -0.300 0.000 2.155 230 G HA2 -0.250 3.711 3.960 0.003 0.000 0.257 230 G HA3 -0.250 3.711 3.960 0.003 0.000 0.257 230 G C 0.176 175.015 174.900 -0.101 0.000 0.983 230 G CA 0.049 45.044 45.100 -0.174 0.000 0.676 230 G HN 0.390 nan 8.290 nan 0.000 0.528 231 H N 0.228 119.270 119.070 -0.046 0.000 2.508 231 H HA 0.372 4.929 4.556 0.002 0.000 0.358 231 H C 1.139 176.403 175.328 -0.107 0.000 1.212 231 H CA -0.291 55.714 56.048 -0.072 0.000 1.356 231 H CB 0.326 30.055 29.762 -0.056 0.000 1.525 231 H HN 0.454 nan 8.280 nan 0.000 0.578 232 N N 0.000 118.655 118.700 -0.075 0.000 1.763 232 N HA 0.000 4.742 4.740 0.003 0.000 0.220 232 N CA 0.000 52.865 53.050 -0.309 0.000 0.885 232 N CB 0.000 37.861 38.487 -1.044 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667