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_E 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 0.000 176.247 176.117 0.217 0.000 1.063 5 I CA 0.000 61.357 61.300 0.095 0.000 1.566 5 I CB 0.000 38.024 38.000 0.039 0.000 1.214 6 S N 2.915 118.688 115.700 0.122 0.000 2.593 6 S HA 0.119 4.589 4.470 0.000 0.000 0.269 6 S C 0.809 175.565 174.600 0.261 0.000 1.334 6 S CA 0.445 58.736 58.200 0.151 0.000 1.015 6 S CB 0.846 64.082 63.200 0.061 0.000 0.912 6 S HN 0.725 nan 8.310 nan 0.000 0.541 7 D N 1.711 122.247 120.400 0.228 0.000 2.371 7 D HA 0.000 4.641 4.640 0.000 0.000 0.221 7 D C -0.396 176.007 176.300 0.172 0.000 0.986 7 D CA 0.627 54.791 54.000 0.273 0.000 0.899 7 D CB -0.603 40.268 40.800 0.119 0.000 0.902 7 D HN 0.413 nan 8.370 nan 0.000 0.530 8 N N -0.605 118.160 118.700 0.107 0.000 2.500 8 N HA 0.445 5.185 4.740 0.000 0.000 0.291 8 N C -1.170 174.361 175.510 0.035 0.000 1.092 8 N CA -0.781 52.308 53.050 0.064 0.000 0.890 8 N CB 2.933 41.447 38.487 0.045 0.000 1.466 8 N HN 0.038 nan 8.380 nan 0.000 0.507 9 V N -0.625 119.300 119.914 0.020 0.000 3.102 9 V HA 0.692 4.812 4.120 0.000 0.000 0.312 9 V C -0.331 175.746 176.094 -0.028 0.000 1.135 9 V CA -1.014 61.278 62.300 -0.014 0.000 1.022 9 V CB 2.131 33.936 31.823 -0.031 0.000 1.056 9 V HN 0.466 nan 8.190 nan 0.000 0.436 10 R N 1.173 121.641 120.500 -0.054 0.000 2.674 10 R HA 0.818 5.158 4.340 0.000 0.000 0.266 10 R C -1.086 175.146 176.300 -0.113 0.000 1.016 10 R CA -0.743 55.316 56.100 -0.067 0.000 1.062 10 R CB 1.914 32.177 30.300 -0.062 0.000 1.142 10 R HN 0.743 nan 8.270 nan 0.000 0.517 11 I N 1.130 121.619 120.570 -0.136 0.000 2.582 11 I HA 0.361 4.531 4.170 0.000 0.000 0.292 11 I C -0.747 175.237 176.117 -0.222 0.000 1.066 11 I CA -0.774 60.384 61.300 -0.236 0.000 1.053 11 I CB 2.193 40.065 38.000 -0.214 0.000 1.241 11 I HN 0.323 nan 8.210 nan 0.000 0.421 12 K N 6.718 126.948 120.400 -0.283 0.000 2.507 12 K HA 0.645 4.965 4.320 0.000 0.000 0.252 12 K C -1.431 175.010 176.600 -0.265 0.000 0.943 12 K CA -0.590 55.555 56.287 -0.237 0.000 0.808 12 K CB 3.059 35.480 32.500 -0.131 0.000 1.142 12 K HN 0.460 nan 8.250 nan 0.000 0.426 13 L N 3.390 124.435 121.223 -0.296 0.000 2.362 13 L HA 0.595 4.935 4.340 0.000 0.000 0.271 13 L C -1.605 175.065 176.870 -0.334 0.000 1.002 13 L CA -0.591 54.168 54.840 -0.134 0.000 0.818 13 L CB 1.033 43.127 42.059 0.058 0.000 1.298 13 L HN 0.599 nan 8.230 nan 0.000 0.420 17 G N 1.208 109.557 108.800 -0.752 0.000 2.608 17 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 17 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 17 G C -1.369 173.104 174.900 -0.712 0.000 1.425 17 G CA -0.421 44.248 45.100 -0.718 0.000 0.787 17 G HN 0.281 nan 8.290 nan 0.000 0.484 18 T N 0.097 114.542 114.554 -0.182 0.000 2.937 18 T HA 0.572 4.922 4.350 0.000 0.000 0.297 18 T C -1.002 173.812 174.700 0.190 0.000 0.991 18 T CA -0.321 61.826 62.100 0.077 0.000 0.990 18 T CB 1.658 70.581 68.868 0.090 0.000 0.991 18 T HN 0.537 nan 8.240 nan 0.000 0.440 19 V N 4.114 124.218 119.914 0.316 0.000 2.483 19 V HA 0.461 4.581 4.120 0.000 0.000 0.297 19 V C 0.592 176.779 176.094 0.155 0.000 1.027 19 V CA -0.914 61.470 62.300 0.139 0.000 0.855 19 V CB 1.437 33.117 31.823 -0.238 0.000 0.995 19 V HN 1.100 nan 8.190 nan 0.000 0.424 20 N N 4.721 123.515 118.700 0.156 0.000 2.727 20 N HA -0.256 4.485 4.740 0.000 0.000 0.249 20 N C 0.895 176.516 175.510 0.184 0.000 1.048 20 N CA 0.925 54.075 53.050 0.167 0.000 0.714 20 N CB -0.661 37.912 38.487 0.144 0.000 0.959 20 N HN 1.027 nan 8.380 nan 0.000 0.544 21 N N -0.862 117.943 118.700 0.175 0.000 2.909 21 N HA -0.260 4.480 4.740 0.000 0.000 0.242 21 N C -0.778 174.860 175.510 0.214 0.000 0.975 21 N CA 0.742 53.888 53.050 0.159 0.000 0.921 21 N CB -0.704 37.858 38.487 0.124 0.000 1.112 21 N HN 0.521 nan 8.380 nan 0.000 0.581 22 H N 0.708 119.906 119.070 0.214 0.000 2.581 22 H HA 0.178 4.734 4.556 0.001 0.000 0.308 22 H C -0.776 174.773 175.328 0.368 0.000 1.040 22 H CA -0.138 56.077 56.048 0.278 0.000 1.231 22 H CB 0.549 30.502 29.762 0.319 0.000 1.396 22 H HN 0.294 nan 8.280 nan 0.000 0.467 23 H N 5.904 124.890 119.070 -0.140 0.000 2.582 23 H HA 0.339 4.895 4.556 0.001 0.000 0.345 23 H C -0.958 174.383 175.328 0.021 0.000 1.104 23 H CA -0.038 55.954 56.048 -0.093 0.000 1.390 23 H CB 0.137 29.822 29.762 -0.129 0.000 1.461 23 H HN 0.523 nan 8.280 nan 0.000 0.551 27 E N 0.284 120.535 120.200 0.085 0.000 2.356 27 E HA 0.768 5.118 4.350 0.000 0.000 0.275 27 E C -0.921 175.661 176.600 -0.030 0.000 0.904 27 E CA -0.445 55.933 56.400 -0.037 0.000 0.757 27 E CB 2.447 32.104 29.700 -0.072 0.000 1.232 27 E HN 0.981 nan 8.360 nan 0.000 0.442 28 A N 2.219 124.978 122.820 -0.102 0.000 2.594 28 A HA 0.632 4.953 4.320 0.000 0.000 0.295 28 A C -1.422 176.097 177.584 -0.109 0.000 1.071 28 A CA -0.685 51.322 52.037 -0.050 0.000 0.685 28 A CB 1.684 20.707 19.000 0.038 0.000 1.285 28 A HN 0.553 nan 8.150 nan 0.000 0.405 29 E N -0.057 120.099 120.200 -0.073 0.000 2.272 29 E HA 0.633 4.983 4.350 0.000 0.000 0.269 29 E C -0.039 176.525 176.600 -0.060 0.000 0.877 29 E CA -0.613 55.736 56.400 -0.085 0.000 0.755 29 E CB 2.502 32.159 29.700 -0.072 0.000 1.192 29 E HN 1.051 nan 8.360 nan 0.000 0.422 30 G N 1.571 110.329 108.800 -0.070 0.000 2.731 30 G HA2 0.585 4.545 3.960 0.000 0.000 0.309 30 G HA3 0.585 4.545 3.960 0.000 0.000 0.309 30 G C -1.475 173.391 174.900 -0.057 0.000 1.273 30 G CA -0.671 44.394 45.100 -0.058 0.000 0.798 30 G HN 0.560 nan 8.290 nan 0.000 0.509 31 E N -1.932 118.240 120.200 -0.047 0.000 2.430 31 E HA 0.705 5.055 4.350 0.000 0.000 0.279 31 E C -0.550 176.043 176.600 -0.011 0.000 1.003 31 E CA -0.960 55.422 56.400 -0.030 0.000 0.801 31 E CB 1.985 31.673 29.700 -0.020 0.000 1.313 31 E HN 1.462 nan 8.360 nan 0.000 0.459 32 G N 0.474 109.279 108.800 0.009 0.000 2.576 32 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 32 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 32 G C -1.727 173.202 174.900 0.050 0.000 1.442 32 G CA -1.038 44.081 45.100 0.033 0.000 0.792 32 G HN 0.316 nan 8.290 nan 0.000 0.491 33 K N 1.769 122.209 120.400 0.067 0.000 2.527 33 K HA 0.305 4.625 4.320 0.000 0.000 0.240 33 K C -2.029 174.626 176.600 0.090 0.000 0.989 33 K CA -1.694 54.650 56.287 0.095 0.000 0.985 33 K CB 2.888 35.449 32.500 0.101 0.000 1.221 33 K HN 0.075 nan 8.250 nan 0.000 0.458 34 P HA -0.210 nan 4.420 nan 0.000 0.216 34 P C 0.403 177.603 177.300 -0.166 0.000 1.154 34 P CA 1.513 64.563 63.100 -0.084 0.000 0.865 34 P CB 0.082 31.657 31.700 -0.208 0.000 0.789 35 Y N -1.207 119.153 120.300 0.099 0.000 2.517 35 Y HA 0.024 4.574 4.550 0.000 0.000 0.281 35 Y C 2.175 178.120 175.900 0.076 0.000 1.125 35 Y CA 0.515 58.672 58.100 0.094 0.000 1.283 35 Y CB -0.402 38.104 38.460 0.078 0.000 1.042 35 Y HN -0.037 nan 8.280 nan 0.000 0.547 36 E N -0.728 119.583 120.200 0.184 0.000 2.400 36 E HA 0.121 4.471 4.350 0.000 0.000 0.195 36 E C 1.788 178.439 176.600 0.084 0.000 1.012 36 E CA 0.799 57.273 56.400 0.122 0.000 0.875 36 E CB 0.097 29.861 29.700 0.107 0.000 0.859 36 E HN 0.435 nan 8.360 nan 0.000 0.498 37 G N 2.281 111.126 108.800 0.076 0.000 2.148 37 G HA2 -0.270 3.691 3.960 0.000 0.000 0.254 37 G HA3 -0.270 3.691 3.960 0.000 0.000 0.254 37 G C 0.493 175.431 174.900 0.062 0.000 0.981 37 G CA 0.867 46.001 45.100 0.056 0.000 0.670 37 G HN 0.352 nan 8.290 nan 0.000 0.528 38 T N -2.017 112.579 114.554 0.071 0.000 2.895 38 T HA 0.793 5.143 4.350 0.000 0.000 0.283 38 T C -0.369 174.372 174.700 0.069 0.000 1.014 38 T CA 0.306 62.451 62.100 0.076 0.000 1.037 38 T CB 2.439 71.356 68.868 0.081 0.000 1.006 38 T HN 1.366 nan 8.240 nan 0.000 0.468 42 N N 2.449 121.157 118.700 0.014 0.000 2.546 42 N HA 0.351 5.091 4.740 0.000 0.000 0.238 42 N C -0.928 174.608 175.510 0.044 0.000 0.984 42 N CA -0.224 52.841 53.050 0.025 0.000 0.935 42 N CB 0.730 39.216 38.487 -0.002 0.000 1.122 42 N HN 0.222 nan 8.380 nan 0.000 0.510 43 I N 2.142 122.769 120.570 0.095 0.000 2.315 43 I HA 0.231 4.401 4.170 0.000 0.000 0.291 43 I C 0.246 176.427 176.117 0.108 0.000 1.006 43 I CA -0.418 60.961 61.300 0.132 0.000 1.265 43 I CB 0.827 38.982 38.000 0.258 0.000 1.387 43 I HN 0.164 nan 8.210 nan 0.000 0.475 44 K N 6.081 126.533 120.400 0.087 0.000 2.244 44 K HA 0.410 4.731 4.320 0.000 0.000 0.260 44 K C -1.054 175.613 176.600 0.113 0.000 0.951 44 K CA -0.698 55.628 56.287 0.065 0.000 0.826 44 K CB 2.094 34.605 32.500 0.019 0.000 1.108 44 K HN 0.324 nan 8.250 nan 0.000 0.433 45 V N 4.953 124.940 119.914 0.122 0.000 2.370 45 V HA 0.014 4.134 4.120 0.000 0.000 0.257 45 V C 1.682 177.837 176.094 0.102 0.000 1.064 45 V CA 0.112 62.501 62.300 0.148 0.000 0.975 45 V CB 0.133 32.039 31.823 0.138 0.000 1.067 45 V HN 0.922 nan 8.190 nan 0.000 0.485 46 T N 1.299 115.919 114.554 0.108 0.000 3.023 46 T HA 0.028 4.378 4.350 0.000 0.000 0.266 46 T C 0.614 175.361 174.700 0.078 0.000 1.093 46 T CA 0.473 62.621 62.100 0.080 0.000 1.129 46 T CB 0.261 69.177 68.868 0.080 0.000 0.899 46 T HN 0.511 nan 8.240 nan 0.000 0.491 47 K N -0.476 119.982 120.400 0.096 0.000 2.535 47 K HA 0.479 4.799 4.320 0.000 0.000 0.251 47 K C 0.248 176.916 176.600 0.114 0.000 0.942 47 K CA -0.094 56.241 56.287 0.080 0.000 0.798 47 K CB 1.237 33.769 32.500 0.053 0.000 1.267 47 K HN 0.197 nan 8.250 nan 0.000 0.434 48 G N 1.760 110.630 108.800 0.116 0.000 2.141 48 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 48 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 48 G C 0.160 175.186 174.900 0.210 0.000 0.982 48 G CA -0.122 45.102 45.100 0.207 0.000 0.662 48 G HN 0.889 nan 8.290 nan 0.000 0.527 49 G N -0.191 108.669 108.800 0.100 0.000 2.410 49 G HA2 0.703 4.663 3.960 0.000 0.000 0.330 49 G HA3 0.703 4.663 3.960 0.000 0.000 0.330 49 G C -1.990 172.915 174.900 0.009 0.000 1.142 49 G CA -1.072 44.044 45.100 0.027 0.000 0.902 49 G HN 0.185 nan 8.290 nan 0.000 0.491 50 P HA 0.199 nan 4.420 nan 0.000 0.271 50 P C 0.040 177.243 177.300 -0.162 0.000 1.216 50 P CA -0.278 62.780 63.100 -0.070 0.000 0.771 50 P CB 0.727 32.386 31.700 -0.068 0.000 0.864 51 L N 5.583 126.632 121.223 -0.291 0.000 2.461 51 L HA 0.113 4.454 4.340 0.000 0.000 0.272 51 L C -0.960 175.517 176.870 -0.655 0.000 1.197 51 L CA -1.148 53.286 54.840 -0.677 0.000 0.836 51 L CB 0.128 41.492 42.059 -1.158 0.000 1.105 51 L HN 0.393 nan 8.230 nan 0.000 0.477 52 P HA 0.023 nan 4.420 nan 0.000 0.256 52 P C -0.750 176.422 177.300 -0.214 0.000 1.335 52 P CA 0.410 63.283 63.100 -0.378 0.000 0.808 52 P CB -0.209 31.300 31.700 -0.318 0.000 1.305 53 F N -3.510 116.298 119.950 -0.236 0.000 2.711 53 F HA 0.604 5.131 4.527 0.000 0.000 0.313 53 F C -0.313 175.374 175.800 -0.189 0.000 1.141 53 F CA -2.029 55.834 58.000 -0.230 0.000 0.941 53 F CB 0.374 39.171 39.000 -0.338 0.000 1.349 53 F HN -0.392 nan 8.300 nan 0.000 0.464 54 S N 1.056 116.832 115.700 0.127 0.000 2.537 54 S HA 0.096 4.566 4.470 0.000 0.000 0.286 54 S C 0.653 175.316 174.600 0.105 0.000 1.299 54 S CA -0.367 57.870 58.200 0.062 0.000 1.067 54 S CB -0.166 63.034 63.200 0.000 0.000 0.864 54 S HN 0.672 nan 8.310 nan 0.000 0.494 55 F N 4.338 124.193 119.950 -0.158 0.000 2.408 55 F HA -0.060 4.467 4.527 0.000 0.000 0.300 55 F C 1.622 177.336 175.800 -0.142 0.000 1.090 55 F CA 1.437 59.248 58.000 -0.314 0.000 1.427 55 F CB -0.148 38.298 39.000 -0.924 0.000 1.070 55 F HN 0.662 nan 8.300 nan 0.000 0.549 56 D N 1.075 121.456 120.400 -0.031 0.000 2.172 56 D HA -0.256 4.384 4.640 0.000 0.000 0.196 56 D C 2.313 178.744 176.300 0.218 0.000 0.999 56 D CA 2.094 56.115 54.000 0.034 0.000 0.856 56 D CB -0.584 40.108 40.800 -0.179 0.000 0.934 56 D HN 0.591 nan 8.370 nan 0.000 0.453 57 I N -2.189 118.433 120.570 0.087 0.000 2.916 57 I HA -0.095 4.075 4.170 0.000 0.000 0.267 57 I C 1.862 178.009 176.117 0.050 0.000 1.263 57 I CA 0.781 62.207 61.300 0.210 0.000 1.471 57 I CB -0.245 37.740 38.000 -0.024 0.000 1.089 57 I HN -0.080 nan 8.210 nan 0.000 0.468 58 L N 0.422 121.496 121.223 -0.248 0.000 2.354 58 L HA 0.024 4.364 4.340 0.000 0.000 0.212 58 L C 2.524 179.197 176.870 -0.328 0.000 1.091 58 L CA 0.532 55.152 54.840 -0.366 0.000 0.828 58 L CB -0.726 40.885 42.059 -0.747 0.000 0.973 58 L HN 0.183 nan 8.230 nan 0.000 0.461 59 T N 1.427 115.782 114.554 -0.331 0.000 2.592 59 T HA -0.148 4.202 4.350 0.000 0.000 0.267 59 T C -0.541 174.137 174.700 -0.037 0.000 1.060 59 T CA 2.104 64.160 62.100 -0.074 0.000 1.167 59 T CB -1.175 67.805 68.868 0.185 0.000 0.863 59 T HN 0.287 nan 8.240 nan 0.000 0.431 60 P HA 0.018 nan 4.420 nan 0.000 0.234 60 P C 0.673 177.931 177.300 -0.070 0.000 1.167 60 P CA 0.828 63.808 63.100 -0.201 0.000 0.763 60 P CB -0.083 31.368 31.700 -0.414 0.000 0.835 61 N N -0.965 117.765 118.700 0.050 0.000 2.373 61 N HA 0.017 4.758 4.740 0.000 0.000 0.181 61 N C 0.842 176.491 175.510 0.231 0.000 1.082 61 N CA 0.154 53.344 53.050 0.234 0.000 0.885 61 N CB -0.088 38.514 38.487 0.191 0.000 0.977 61 N HN 0.205 nan 8.380 nan 0.000 0.462 67 V N 0.356 120.101 119.914 -0.282 0.000 3.305 67 V HA 0.300 4.421 4.120 0.000 0.000 0.269 67 V C 2.122 177.916 176.094 -0.499 0.000 1.157 67 V CA 1.564 63.500 62.300 -0.607 0.000 1.157 67 V CB -0.906 30.076 31.823 -1.401 0.000 0.772 67 V HN 0.720 nan 8.190 nan 0.000 0.498 68 A N 0.498 123.319 122.820 0.001 0.000 2.119 68 A HA 0.335 4.655 4.320 0.000 0.000 0.216 68 A C 1.243 178.912 177.584 0.142 0.000 1.152 68 A CA 0.574 52.754 52.037 0.238 0.000 0.708 68 A CB -0.440 18.948 19.000 0.647 0.000 0.805 68 A HN 0.604 nan 8.150 nan 0.000 0.460 69 I N 1.477 122.104 120.570 0.095 0.000 2.282 69 I HA 0.287 4.458 4.170 0.000 0.000 0.290 69 I C -0.712 175.433 176.117 0.047 0.000 1.090 69 I CA 0.174 61.515 61.300 0.067 0.000 1.231 69 I CB 0.683 38.739 38.000 0.093 0.000 1.434 69 I HN -0.042 nan 8.210 nan 0.000 0.487 70 T N 4.192 118.781 114.554 0.058 0.000 3.047 70 T HA 0.145 4.495 4.350 0.000 0.000 0.340 70 T C -0.620 174.133 174.700 0.088 0.000 1.421 70 T CA -0.909 61.229 62.100 0.063 0.000 1.090 70 T CB 2.112 71.030 68.868 0.084 0.000 1.292 70 T HN 0.425 nan 8.240 nan 0.000 0.480 71 K N 2.664 123.081 120.400 0.029 0.000 2.262 71 K HA 0.300 4.620 4.320 0.000 0.000 0.288 71 K C -1.168 175.424 176.600 -0.014 0.000 1.090 71 K CA -0.319 55.999 56.287 0.053 0.000 0.918 71 K CB 0.077 32.596 32.500 0.033 0.000 1.139 71 K HN 0.525 nan 8.250 nan 0.000 0.462 72 Y N 3.409 123.714 120.300 0.009 0.000 2.452 72 Y HA 0.062 4.612 4.550 0.001 0.000 0.348 72 Y C 0.856 176.740 175.900 -0.026 0.000 0.985 72 Y CA 0.255 58.337 58.100 -0.030 0.000 1.214 72 Y CB 0.884 39.322 38.460 -0.037 0.000 1.136 72 Y HN 0.666 nan 8.280 nan 0.000 0.523 73 T N -1.340 113.180 114.554 -0.057 0.000 2.922 73 T HA 0.418 4.768 4.350 0.000 0.000 0.281 73 T C 0.563 175.248 174.700 -0.025 0.000 1.005 73 T CA -0.328 61.763 62.100 -0.014 0.000 0.982 73 T CB 1.255 70.105 68.868 -0.030 0.000 1.158 73 T HN 0.545 nan 8.240 nan 0.000 0.566 74 S N -0.611 115.111 115.700 0.037 0.000 3.521 74 S HA -0.130 4.340 4.470 0.000 0.000 0.328 74 S C 1.403 176.079 174.600 0.127 0.000 1.165 74 S CA 1.367 59.631 58.200 0.108 0.000 0.941 74 S CB -2.107 61.200 63.200 0.178 0.000 0.951 74 S HN 2.344 nan 8.310 nan 0.000 0.539 75 G N 0.015 108.866 108.800 0.085 0.000 2.168 75 G HA2 -0.335 3.626 3.960 0.000 0.000 0.263 75 G HA3 -0.335 3.626 3.960 0.000 0.000 0.263 75 G C 0.088 175.025 174.900 0.062 0.000 0.977 75 G CA 0.341 45.490 45.100 0.082 0.000 0.659 75 G HN 0.815 nan 8.290 nan 0.000 0.533 76 I N 3.207 123.787 120.570 0.016 0.000 2.587 76 I HA 0.160 4.330 4.170 0.000 0.000 0.284 76 I C -1.161 174.933 176.117 -0.038 0.000 1.134 76 I CA -1.592 59.669 61.300 -0.064 0.000 1.410 76 I CB 0.489 38.307 38.000 -0.302 0.000 1.392 76 I HN -0.026 nan 8.210 nan 0.000 0.545 77 P HA -0.091 nan 4.420 nan 0.000 0.262 77 P C -0.646 176.404 177.300 -0.416 0.000 1.182 77 P CA 0.044 63.044 63.100 -0.168 0.000 0.761 77 P CB 0.600 32.236 31.700 -0.107 0.000 0.795 78 D N 2.558 122.635 120.400 -0.539 0.000 2.441 78 D HA 0.007 4.648 4.640 0.000 0.000 0.221 78 D C 0.946 176.887 176.300 -0.599 0.000 1.156 78 D CA -0.552 52.879 54.000 -0.948 0.000 0.896 78 D CB -0.196 40.209 40.800 -0.657 0.000 1.028 78 D HN 0.329 nan 8.370 nan 0.000 0.509 79 Y N 3.568 123.375 120.300 -0.821 0.000 2.256 79 Y HA -0.275 4.276 4.550 0.000 0.000 0.288 79 Y C 1.098 176.433 175.900 -0.941 0.000 1.155 79 Y CA 1.746 59.340 58.100 -0.844 0.000 1.203 79 Y CB -0.003 37.835 38.460 -1.036 0.000 0.980 79 Y HN 0.359 nan 8.280 nan 0.000 0.530 80 F N -0.180 119.470 119.950 -0.499 0.000 2.149 80 F HA -0.045 4.482 4.527 0.001 0.000 0.294 80 F C 2.247 177.731 175.800 -0.527 0.000 1.095 80 F CA 1.204 58.805 58.000 -0.664 0.000 1.276 80 F CB -0.512 38.123 39.000 -0.608 0.000 1.023 80 F HN -0.256 nan 8.300 nan 0.000 0.480 81 K N 0.265 120.574 120.400 -0.151 0.000 2.148 81 K HA -0.165 4.156 4.320 0.000 0.000 0.204 81 K C 1.951 178.500 176.600 -0.085 0.000 1.050 81 K CA 1.149 57.426 56.287 -0.016 0.000 0.942 81 K CB -0.311 32.204 32.500 0.025 0.000 0.724 81 K HN 0.397 nan 8.250 nan 0.000 0.446 82 Q N 0.144 119.812 119.800 -0.220 0.000 2.224 82 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 82 Q C 1.895 177.755 176.000 -0.233 0.000 0.970 82 Q CA 1.057 56.743 55.803 -0.196 0.000 0.865 82 Q CB 0.098 28.682 28.738 -0.257 0.000 0.922 82 Q HN 0.180 nan 8.270 nan 0.000 0.445 83 S N 0.151 115.612 115.700 -0.398 0.000 2.474 83 S HA -0.028 4.442 4.470 0.000 0.000 0.235 83 S C 0.348 174.828 174.600 -0.200 0.000 0.997 83 S CA 0.494 58.480 58.200 -0.358 0.000 0.949 83 S CB -0.080 62.895 63.200 -0.375 0.000 0.766 83 S HN 0.203 nan 8.310 nan 0.000 0.517 84 F N 2.096 122.086 119.950 0.067 0.000 2.410 84 F HA 0.214 4.741 4.527 0.000 0.000 0.334 84 F C -0.839 174.980 175.800 0.031 0.000 1.134 84 F CA -2.234 55.804 58.000 0.064 0.000 1.227 84 F CB 0.433 39.481 39.000 0.081 0.000 1.194 84 F HN -0.044 nan 8.300 nan 0.000 0.571 85 P HA -0.066 nan 4.420 nan 0.000 0.231 85 P C 0.635 178.075 177.300 0.234 0.000 1.168 85 P CA 0.983 64.233 63.100 0.250 0.000 0.779 85 P CB 0.218 31.992 31.700 0.123 0.000 0.844 86 E N 0.544 120.835 120.200 0.153 0.000 2.130 86 E HA 0.045 4.395 4.350 0.000 0.000 0.196 86 E C 1.414 178.088 176.600 0.124 0.000 0.998 86 E CA 1.526 57.986 56.400 0.100 0.000 0.806 86 E CB -0.836 28.890 29.700 0.044 0.000 0.738 86 E HN 0.402 nan 8.360 nan 0.000 0.459 87 G N -0.771 108.128 108.800 0.165 0.000 2.660 87 G HA2 0.017 3.978 3.960 0.000 0.000 0.247 87 G HA3 0.017 3.978 3.960 0.000 0.000 0.247 87 G C -0.500 174.452 174.900 0.086 0.000 1.328 87 G CA -0.500 44.668 45.100 0.114 0.000 0.884 87 G HN 0.433 nan 8.290 nan 0.000 0.531 88 F N -2.751 117.241 119.950 0.070 0.000 2.817 88 F HA 0.895 5.422 4.527 0.000 0.000 0.317 88 F C -0.070 175.827 175.800 0.161 0.000 1.168 88 F CA -0.218 57.834 58.000 0.087 0.000 0.911 88 F CB 1.190 40.240 39.000 0.084 0.000 1.337 88 F HN 1.481 nan 8.300 nan 0.000 0.464 89 T N -1.562 113.285 114.554 0.487 0.000 2.887 89 T HA 0.813 5.163 4.350 0.000 0.000 0.292 89 T C -1.639 173.390 174.700 0.548 0.000 1.087 89 T CA -0.605 61.682 62.100 0.312 0.000 1.009 89 T CB 2.501 71.438 68.868 0.114 0.000 1.203 89 T HN 1.453 nan 8.240 nan 0.000 0.518 90 W N 0.510 121.952 121.300 0.237 0.000 3.213 90 W HA 0.687 5.348 4.660 0.001 0.000 0.318 90 W C -1.534 174.990 176.519 0.009 0.000 1.248 90 W CA -0.958 56.468 57.345 0.135 0.000 1.187 90 W CB 0.967 30.553 29.460 0.212 0.000 1.403 90 W HN 1.057 nan 8.180 nan 0.000 0.556 91 E N 2.232 122.597 120.200 0.274 0.000 2.317 91 E HA 0.807 5.157 4.350 0.000 0.000 0.270 91 E C -1.402 175.301 176.600 0.171 0.000 0.885 91 E CA -1.150 55.329 56.400 0.132 0.000 0.760 91 E CB 3.673 33.393 29.700 0.035 0.000 1.227 91 E HN 0.562 nan 8.360 nan 0.000 0.434 92 R N 1.058 121.654 120.500 0.160 0.000 2.663 92 R HA 0.392 4.732 4.340 0.000 0.000 0.267 92 R C -1.685 174.661 176.300 0.077 0.000 1.038 92 R CA -0.394 55.767 56.100 0.102 0.000 0.886 92 R CB 2.587 32.991 30.300 0.174 0.000 1.249 92 R HN 0.661 nan 8.270 nan 0.000 0.463 93 T N 1.852 116.421 114.554 0.025 0.000 2.848 93 T HA 0.405 4.756 4.350 0.000 0.000 0.285 93 T C -1.120 173.579 174.700 -0.002 0.000 0.995 93 T CA -0.377 61.751 62.100 0.048 0.000 0.970 93 T CB 1.797 70.699 68.868 0.058 0.000 0.976 93 T HN 0.483 nan 8.240 nan 0.000 0.441 94 T N 3.572 118.144 114.554 0.029 0.000 2.770 94 T HA 0.570 4.921 4.350 0.000 0.000 0.283 94 T C -0.335 174.292 174.700 -0.122 0.000 0.988 94 T CA -0.477 61.581 62.100 -0.070 0.000 0.957 94 T CB 0.366 69.216 68.868 -0.029 0.000 0.930 94 T HN 0.306 nan 8.240 nan 0.000 0.443 95 I N 3.729 124.142 120.570 -0.262 0.000 2.330 95 I HA 0.352 4.522 4.170 0.000 0.000 0.289 95 I C -0.509 175.371 176.117 -0.395 0.000 1.001 95 I CA -0.677 60.374 61.300 -0.415 0.000 1.193 95 I CB 0.506 38.291 38.000 -0.358 0.000 1.345 95 I HN 0.539 nan 8.210 nan 0.000 0.461 96 Y N 3.858 123.942 120.300 -0.359 0.000 2.301 96 Y HA 0.158 4.708 4.550 0.000 0.000 0.325 96 Y C 1.696 177.482 175.900 -0.190 0.000 1.203 96 Y CA -0.441 57.540 58.100 -0.198 0.000 1.255 96 Y CB 0.930 39.262 38.460 -0.213 0.000 1.232 96 Y HN 0.694 nan 8.280 nan 0.000 0.501 97 E N -0.259 119.966 120.200 0.041 0.000 2.333 97 E HA -0.187 4.163 4.350 0.000 0.000 0.198 97 E C 0.002 176.607 176.600 0.009 0.000 1.007 97 E CA 1.423 57.830 56.400 0.013 0.000 0.845 97 E CB -0.163 29.557 29.700 0.033 0.000 0.766 97 E HN 0.717 nan 8.360 nan 0.000 0.507 98 D N -0.315 120.096 120.400 0.018 0.000 2.491 98 D HA 0.161 4.802 4.640 0.000 0.000 0.228 98 D C 1.122 177.394 176.300 -0.047 0.000 1.183 98 D CA 0.124 54.120 54.000 -0.006 0.000 0.827 98 D CB 0.430 41.232 40.800 0.004 0.000 0.989 98 D HN 0.313 nan 8.370 nan 0.000 0.494 99 G N -0.725 108.026 108.800 -0.081 0.000 2.175 99 G HA2 -0.131 3.829 3.960 0.000 0.000 0.244 99 G HA3 -0.131 3.829 3.960 0.000 0.000 0.244 99 G C 0.457 175.268 174.900 -0.149 0.000 0.982 99 G CA -0.055 45.004 45.100 -0.069 0.000 0.641 99 G HN 0.819 nan 8.290 nan 0.000 0.527 100 A N -0.337 122.261 122.820 -0.371 0.000 2.340 100 A HA 0.787 5.107 4.320 0.000 0.000 0.268 100 A C -0.549 176.710 177.584 -0.541 0.000 1.100 100 A CA -0.131 51.493 52.037 -0.688 0.000 0.803 100 A CB 0.561 18.470 19.000 -1.818 0.000 1.043 100 A HN 0.760 nan 8.150 nan 0.000 0.488 101 Y N 0.069 120.197 120.300 -0.288 0.000 2.425 101 Y HA 0.608 5.158 4.550 0.001 0.000 0.344 101 Y C -0.367 175.591 175.900 0.098 0.000 0.969 101 Y CA -0.606 57.477 58.100 -0.029 0.000 1.052 101 Y CB 2.251 40.701 38.460 -0.016 0.000 1.215 101 Y HN 0.651 nan 8.280 nan 0.000 0.451 102 L N 2.812 124.226 121.223 0.318 0.000 2.441 102 L HA 0.641 4.982 4.340 0.000 0.000 0.270 102 L C -1.120 175.882 176.870 0.219 0.000 0.973 102 L CA -0.141 54.891 54.840 0.319 0.000 0.842 102 L CB 1.491 43.803 42.059 0.421 0.000 1.239 102 L HN 0.651 nan 8.230 nan 0.000 0.406 103 T N 2.229 116.885 114.554 0.169 0.000 2.824 103 T HA 0.619 4.969 4.350 0.000 0.000 0.280 103 T C -0.527 174.225 174.700 0.087 0.000 0.995 103 T CA -0.335 61.833 62.100 0.114 0.000 1.009 103 T CB 1.606 70.522 68.868 0.081 0.000 0.955 103 T HN 0.566 nan 8.240 nan 0.000 0.452 104 T N 2.962 117.558 114.554 0.070 0.000 2.886 104 T HA 0.564 4.914 4.350 0.000 0.000 0.292 104 T C -0.962 173.673 174.700 -0.109 0.000 1.012 104 T CA -0.819 61.281 62.100 0.001 0.000 0.982 104 T CB 1.935 70.844 68.868 0.068 0.000 1.018 104 T HN 0.465 nan 8.240 nan 0.000 0.451 105 Q N 2.309 121.988 119.800 -0.202 0.000 2.330 105 Q HA 0.564 4.904 4.340 0.000 0.000 0.269 105 Q C -1.312 174.426 176.000 -0.436 0.000 1.022 105 Q CA -0.574 55.074 55.803 -0.258 0.000 0.796 105 Q CB 1.536 30.191 28.738 -0.138 0.000 1.271 105 Q HN 0.554 nan 8.270 nan 0.000 0.450 106 Q N 2.607 122.005 119.800 -0.670 0.000 2.359 106 Q HA 0.404 4.744 4.340 0.000 0.000 0.274 106 Q C -1.628 174.090 176.000 -0.470 0.000 1.074 106 Q CA -0.452 54.892 55.803 -0.765 0.000 0.810 106 Q CB 2.184 29.929 28.738 -1.655 0.000 1.342 106 Q HN 0.911 nan 8.270 nan 0.000 0.427 107 E N 1.514 121.558 120.200 -0.261 0.000 2.210 107 E HA 0.516 4.866 4.350 0.000 0.000 0.266 107 E C -1.441 175.110 176.600 -0.083 0.000 0.883 107 E CA -0.367 55.954 56.400 -0.131 0.000 0.761 107 E CB 1.714 31.371 29.700 -0.072 0.000 1.156 107 E HN 0.457 nan 8.360 nan 0.000 0.412 108 T N 4.298 118.755 114.554 -0.162 0.000 2.809 108 T HA 0.358 4.709 4.350 0.000 0.000 0.284 108 T C -0.904 173.735 174.700 -0.102 0.000 0.992 108 T CA -0.648 61.365 62.100 -0.144 0.000 0.957 108 T CB 1.164 69.665 68.868 -0.612 0.000 0.942 108 T HN 0.367 nan 8.240 nan 0.000 0.439 109 K N 2.818 123.253 120.400 0.060 0.000 2.375 109 K HA 0.689 5.009 4.320 0.000 0.000 0.249 109 K C -1.626 174.997 176.600 0.038 0.000 0.942 109 K CA -1.000 55.328 56.287 0.068 0.000 0.806 109 K CB 1.590 34.110 32.500 0.034 0.000 1.227 109 K HN 0.342 nan 8.250 nan 0.000 0.430 110 L N 3.505 124.718 121.223 -0.017 0.000 2.295 110 L HA 0.383 4.723 4.340 0.000 0.000 0.281 110 L C -1.445 175.350 176.870 -0.126 0.000 1.018 110 L CA -0.108 54.599 54.840 -0.222 0.000 0.841 110 L CB 1.186 42.832 42.059 -0.688 0.000 1.218 110 L HN 0.597 nan 8.230 nan 0.000 0.424 111 D N 4.440 124.781 120.400 -0.099 0.000 2.460 111 D HA 0.584 5.225 4.640 0.000 0.000 0.232 111 D C 0.766 177.025 176.300 -0.069 0.000 1.079 111 D CA 0.966 54.929 54.000 -0.061 0.000 0.864 111 D CB 0.990 41.768 40.800 -0.037 0.000 1.048 111 D HN 0.862 nan 8.370 nan 0.000 0.523 112 G N 4.573 113.334 108.800 -0.065 0.000 2.543 112 G HA2 -0.323 3.637 3.960 0.000 0.000 0.286 112 G HA3 -0.323 3.637 3.960 0.000 0.000 0.286 112 G C 0.534 175.386 174.900 -0.079 0.000 1.153 112 G CA 0.335 45.402 45.100 -0.056 0.000 0.968 112 G HN 0.693 nan 8.290 nan 0.000 0.544 113 N N 0.605 119.265 118.700 -0.066 0.000 2.389 113 N HA 0.304 5.044 4.740 0.000 0.000 0.260 113 N C -0.214 175.246 175.510 -0.083 0.000 1.191 113 N CA 0.683 53.690 53.050 -0.071 0.000 0.885 113 N CB 0.209 38.673 38.487 -0.038 0.000 1.162 113 N HN 0.898 nan 8.380 nan 0.000 0.512 114 C N 1.417 120.657 119.300 -0.099 0.000 2.322 114 C HA 0.546 5.006 4.460 0.000 0.000 0.324 114 C C -0.122 174.784 174.990 -0.140 0.000 1.249 114 C CA -0.885 58.070 59.018 -0.106 0.000 1.453 114 C CB -0.544 27.150 27.740 -0.077 0.000 2.145 114 C HN 0.405 nan 8.230 nan 0.000 0.466 115 L N 6.571 127.685 121.223 -0.181 0.000 2.281 115 L HA 0.499 4.839 4.340 0.000 0.000 0.285 115 L C -0.233 176.434 176.870 -0.338 0.000 1.074 115 L CA -0.190 54.520 54.840 -0.216 0.000 0.817 115 L CB 1.287 43.229 42.059 -0.194 0.000 1.168 115 L HN 0.437 nan 8.230 nan 0.000 0.434 116 V N 4.421 124.239 119.914 -0.159 0.000 2.384 116 V HA 0.364 4.484 4.120 0.000 0.000 0.287 116 V C -0.518 175.658 176.094 0.138 0.000 1.020 116 V CA -0.569 61.690 62.300 -0.068 0.000 0.850 116 V CB 1.061 32.912 31.823 0.047 0.000 0.987 116 V HN 0.444 nan 8.190 nan 0.000 0.436 117 Y N 3.178 123.540 120.300 0.103 0.000 2.352 117 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 117 Y C 0.460 176.437 175.900 0.129 0.000 0.992 117 Y CA -1.059 57.092 58.100 0.085 0.000 1.100 117 Y CB 1.900 40.418 38.460 0.097 0.000 1.192 117 Y HN 0.516 nan 8.280 nan 0.000 0.458 118 N N 4.746 123.570 118.700 0.206 0.000 2.442 118 N HA 0.461 5.202 4.740 0.000 0.000 0.274 118 N C -1.337 174.180 175.510 0.012 0.000 1.002 118 N CA -0.333 52.792 53.050 0.125 0.000 0.910 118 N CB 2.087 40.598 38.487 0.040 0.000 1.244 118 N HN 0.580 nan 8.380 nan 0.000 0.492 119 I N 1.508 122.098 120.570 0.033 0.000 2.474 119 I HA 0.386 4.556 4.170 0.000 0.000 0.294 119 I C -0.003 176.092 176.117 -0.037 0.000 1.005 119 I CA -0.628 60.640 61.300 -0.053 0.000 1.113 119 I CB 1.877 39.877 38.000 -0.000 0.000 1.289 119 I HN 0.043 nan 8.210 nan 0.000 0.436 120 K N 6.636 126.985 120.400 -0.085 0.000 2.345 120 K HA 0.730 5.050 4.320 0.000 0.000 0.255 120 K C -1.237 175.336 176.600 -0.045 0.000 0.934 120 K CA -0.608 55.643 56.287 -0.059 0.000 0.801 120 K CB 2.756 35.218 32.500 -0.064 0.000 1.137 120 K HN 0.477 nan 8.250 nan 0.000 0.424 121 I N 3.621 124.176 120.570 -0.025 0.000 2.647 121 I HA 0.419 4.589 4.170 0.000 0.000 0.295 121 I C -1.039 175.096 176.117 0.029 0.000 1.078 121 I CA -0.931 60.386 61.300 0.029 0.000 1.048 121 I CB 1.937 40.006 38.000 0.114 0.000 1.239 121 I HN 0.352 nan 8.210 nan 0.000 0.421 122 L N 4.834 126.099 121.223 0.071 0.000 2.441 122 L HA 0.634 4.974 4.340 0.000 0.000 0.270 122 L C -0.235 176.722 176.870 0.144 0.000 0.973 122 L CA -0.414 54.477 54.840 0.084 0.000 0.842 122 L CB 1.972 44.065 42.059 0.055 0.000 1.239 122 L HN 0.708 nan 8.230 nan 0.000 0.406 123 G N 1.729 110.636 108.800 0.178 0.000 2.482 123 G HA2 0.720 4.681 3.960 0.000 0.000 0.317 123 G HA3 0.720 4.681 3.960 0.000 0.000 0.317 123 G C -0.813 174.263 174.900 0.295 0.000 1.241 123 G CA -0.509 44.765 45.100 0.290 0.000 0.967 123 G HN 0.793 nan 8.290 nan 0.000 0.482 124 C N 0.183 119.689 119.300 0.343 0.000 3.318 124 C HA 0.727 5.188 4.460 0.000 0.000 0.322 124 C C 0.292 175.380 174.990 0.163 0.000 1.398 124 C CA -1.051 58.114 59.018 0.245 0.000 1.339 124 C CB 1.300 29.122 27.740 0.137 0.000 1.668 124 C HN 0.824 nan 8.230 nan 0.000 0.462 125 N N -0.937 117.843 118.700 0.134 0.000 2.714 125 N HA -0.182 4.558 4.740 0.000 0.000 0.250 125 N C -0.748 174.748 175.510 -0.024 0.000 1.117 125 N CA 1.186 54.273 53.050 0.062 0.000 0.719 125 N CB -1.609 36.918 38.487 0.067 0.000 1.081 125 N HN 0.799 nan 8.380 nan 0.000 0.557 126 F N 1.999 121.940 119.950 -0.015 0.000 2.504 126 F HA 0.210 4.738 4.527 0.000 0.000 0.369 126 F C -1.219 174.560 175.800 -0.036 0.000 1.082 126 F CA -1.603 56.353 58.000 -0.073 0.000 1.216 126 F CB 0.362 39.271 39.000 -0.152 0.000 1.108 126 F HN -0.092 nan 8.300 nan 0.000 0.554 127 P HA 0.013 nan 4.420 nan 0.000 0.267 127 P C -2.084 175.264 177.300 0.080 0.000 1.209 127 P CA -1.163 61.977 63.100 0.066 0.000 0.763 127 P CB 0.710 32.430 31.700 0.033 0.000 0.816 128 P HA -0.148 nan 4.420 nan 0.000 0.218 128 P C 0.501 177.827 177.300 0.043 0.000 1.148 128 P CA 1.384 64.519 63.100 0.060 0.000 0.822 128 P CB 0.174 31.906 31.700 0.053 0.000 0.784 129 N N -0.296 118.426 118.700 0.036 0.000 2.235 129 N HA 0.116 4.856 4.740 0.000 0.000 0.209 129 N C 1.096 176.620 175.510 0.023 0.000 1.122 129 N CA 0.162 53.227 53.050 0.025 0.000 0.845 129 N CB 0.373 38.872 38.487 0.021 0.000 1.004 129 N HN 0.137 nan 8.380 nan 0.000 0.499 130 G N 1.568 110.387 108.800 0.031 0.000 2.562 130 G HA2 0.217 4.178 3.960 0.000 0.000 0.275 130 G HA3 0.217 4.178 3.960 0.000 0.000 0.275 130 G C -1.155 173.756 174.900 0.018 0.000 1.196 130 G CA -0.937 44.179 45.100 0.027 0.000 0.908 130 G HN -0.087 nan 8.290 nan 0.000 0.524 131 P HA -0.102 nan 4.420 nan 0.000 0.216 131 P C 1.214 178.502 177.300 -0.021 0.000 1.150 131 P CA 0.557 63.649 63.100 -0.013 0.000 0.843 131 P CB 0.067 31.753 31.700 -0.023 0.000 0.787 135 K N 0.986 121.380 120.400 -0.010 0.000 3.148 135 K HA -0.224 4.096 4.320 0.000 0.000 0.267 135 K C 0.412 176.998 176.600 -0.023 0.000 0.996 135 K CA 0.996 57.273 56.287 -0.016 0.000 0.737 135 K CB -0.911 31.580 32.500 -0.015 0.000 1.308 135 K HN 0.191 nan 8.250 nan 0.000 0.470 136 K N 0.150 120.531 120.400 -0.032 0.000 2.367 136 K HA -0.007 4.314 4.320 0.000 0.000 0.194 136 K C 0.841 177.404 176.600 -0.061 0.000 1.027 136 K CA 0.693 56.957 56.287 -0.039 0.000 1.075 136 K CB 0.482 32.961 32.500 -0.034 0.000 0.845 136 K HN 0.465 nan 8.250 nan 0.000 0.529 137 T N -0.515 113.992 114.554 -0.078 0.000 2.899 137 T HA 0.154 4.504 4.350 0.000 0.000 0.295 137 T C 0.292 174.928 174.700 -0.106 0.000 1.033 137 T CA -0.554 61.471 62.100 -0.125 0.000 1.084 137 T CB 1.220 69.974 68.868 -0.190 0.000 0.979 137 T HN 0.048 nan 8.240 nan 0.000 0.532 138 Q N 1.159 120.884 119.800 -0.125 0.000 2.506 138 Q HA 0.493 4.833 4.340 0.000 0.000 0.380 138 Q C 0.510 176.467 176.000 -0.070 0.000 0.867 138 Q CA -0.640 55.119 55.803 -0.074 0.000 1.093 138 Q CB 0.801 29.505 28.738 -0.056 0.000 1.388 138 Q HN 1.305 nan 8.270 nan 0.000 0.400 139 G N 0.394 109.118 108.800 -0.127 0.000 2.707 139 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 139 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 139 G C -1.291 173.514 174.900 -0.157 0.000 1.315 139 G CA -1.071 43.978 45.100 -0.084 0.000 0.832 139 G HN 0.274 nan 8.290 nan 0.000 0.573 140 W N 0.441 121.796 121.300 0.091 0.000 2.449 140 W HA 0.634 5.294 4.660 0.000 0.000 0.331 140 W C 0.683 177.259 176.519 0.095 0.000 1.119 140 W CA -0.672 56.730 57.345 0.095 0.000 1.240 140 W CB 1.024 30.530 29.460 0.077 0.000 1.251 140 W HN 0.511 nan 8.180 nan 0.000 0.576 141 E N 3.027 123.456 120.200 0.382 0.000 2.349 141 E HA 0.197 4.547 4.350 0.000 0.000 0.262 141 E C -1.839 174.885 176.600 0.207 0.000 1.088 141 E CA -1.483 55.062 56.400 0.241 0.000 0.899 141 E CB -0.033 29.776 29.700 0.181 0.000 1.044 141 E HN 0.087 nan 8.360 nan 0.000 0.420 142 P HA 0.062 nan 4.420 nan 0.000 0.272 142 P C -0.164 177.176 177.300 0.067 0.000 1.240 142 P CA -0.237 62.920 63.100 0.094 0.000 0.791 142 P CB 0.554 32.290 31.700 0.060 0.000 0.978 143 C N -1.047 118.281 119.300 0.047 0.000 3.154 143 C HA 0.746 5.206 4.460 0.000 0.000 0.312 143 C C -0.472 174.520 174.990 0.003 0.000 1.349 143 C CA -0.841 58.193 59.018 0.025 0.000 1.518 143 C CB 1.240 28.989 27.740 0.015 0.000 1.934 143 C HN 0.757 nan 8.230 nan 0.000 0.462 144 C N 1.941 121.242 119.300 0.002 0.000 2.344 144 C HA 0.662 5.122 4.460 0.000 0.000 0.326 144 C C 0.019 175.048 174.990 0.065 0.000 1.201 144 C CA 0.164 59.181 59.018 -0.002 0.000 1.410 144 C CB -0.596 27.123 27.740 -0.035 0.000 2.070 144 C HN 1.087 nan 8.230 nan 0.000 0.445 148 Y N -1.946 118.110 120.300 -0.406 0.000 2.592 148 Y HA 0.582 5.133 4.550 0.000 0.000 0.334 148 Y C -0.423 175.398 175.900 -0.131 0.000 1.136 148 Y CA -1.206 56.771 58.100 -0.205 0.000 1.042 148 Y CB 1.209 39.653 38.460 -0.028 0.000 1.325 148 Y HN 0.545 nan 8.280 nan 0.000 0.457 149 T N 0.375 114.930 114.554 0.001 0.000 2.913 149 T HA 0.707 5.058 4.350 0.000 0.000 0.287 149 T C -0.523 174.202 174.700 0.042 0.000 1.008 149 T CA -0.705 61.349 62.100 -0.076 0.000 1.067 149 T CB 1.741 70.581 68.868 -0.047 0.000 0.996 149 T HN 0.994 nan 8.240 nan 0.000 0.513 150 R N 1.152 121.641 120.500 -0.017 0.000 2.560 150 R HA 0.251 4.591 4.340 0.000 0.000 0.267 150 R C -1.260 175.043 176.300 0.005 0.000 1.150 150 R CA -0.394 55.729 56.100 0.038 0.000 0.997 150 R CB 0.887 31.241 30.300 0.089 0.000 1.250 150 R HN 0.844 nan 8.270 nan 0.000 0.433 151 D N 3.297 123.708 120.400 0.019 0.000 2.701 151 D HA -0.205 4.435 4.640 0.000 0.000 0.235 151 D C 0.720 177.026 176.300 0.010 0.000 1.155 151 D CA 2.114 56.123 54.000 0.014 0.000 0.649 151 D CB -0.870 39.939 40.800 0.014 0.000 1.050 151 D HN 1.086 nan 8.370 nan 0.000 0.425 152 G N -2.287 106.518 108.800 0.009 0.000 2.176 152 G HA2 -0.250 3.711 3.960 0.000 0.000 0.253 152 G HA3 -0.250 3.711 3.960 0.000 0.000 0.253 152 G C 0.458 175.373 174.900 0.026 0.000 0.979 152 G CA 1.031 46.143 45.100 0.020 0.000 0.641 152 G HN 1.200 nan 8.290 nan 0.000 0.530 153 V N -2.508 117.392 119.914 -0.024 0.000 3.158 153 V HA 0.930 5.050 4.120 0.000 0.000 0.315 153 V C 0.044 175.975 176.094 -0.271 0.000 1.148 153 V CA -1.399 60.860 62.300 -0.067 0.000 1.042 153 V CB 2.026 33.838 31.823 -0.019 0.000 1.101 153 V HN 0.812 nan 8.190 nan 0.000 0.448 154 L N 1.438 122.358 121.223 -0.504 0.000 2.295 154 L HA 0.769 5.109 4.340 0.000 0.000 0.285 154 L C -0.291 176.383 176.870 -0.328 0.000 1.035 154 L CA 0.243 54.720 54.840 -0.605 0.000 0.806 154 L CB 0.704 42.065 42.059 -1.164 0.000 1.214 154 L HN 0.992 nan 8.230 nan 0.000 0.426 155 C N 2.902 121.906 119.300 -0.494 0.000 2.397 155 C HA 0.967 5.428 4.460 0.000 0.000 0.343 155 C C 0.539 175.186 174.990 -0.572 0.000 1.188 155 C CA -0.542 58.126 59.018 -0.583 0.000 1.992 155 C CB 0.961 28.171 27.740 -0.884 0.000 2.358 155 C HN 0.992 nan 8.230 nan 0.000 0.518 156 G N 1.022 109.617 108.800 -0.342 0.000 2.682 156 G HA2 0.666 4.626 3.960 0.000 0.000 0.300 156 G HA3 0.666 4.626 3.960 0.000 0.000 0.300 156 G C -1.958 172.903 174.900 -0.065 0.000 1.391 156 G CA -0.218 44.796 45.100 -0.143 0.000 0.990 156 G HN 0.702 nan 8.290 nan 0.000 0.501 157 Q N -0.026 119.804 119.800 0.050 0.000 2.315 157 Q HA 0.687 5.027 4.340 0.000 0.000 0.273 157 Q C -1.304 174.753 176.000 0.096 0.000 1.053 157 Q CA -0.727 55.158 55.803 0.137 0.000 0.817 157 Q CB 3.047 31.948 28.738 0.272 0.000 1.326 157 Q HN 0.552 nan 8.270 nan 0.000 0.423 158 T N 1.467 116.074 114.554 0.088 0.000 2.923 158 T HA 0.560 4.910 4.350 0.000 0.000 0.311 158 T C -0.751 173.938 174.700 -0.018 0.000 1.183 158 T CA -0.596 61.516 62.100 0.020 0.000 1.020 158 T CB 1.218 70.079 68.868 -0.011 0.000 1.165 158 T HN 0.339 nan 8.240 nan 0.000 0.482 162 L N 2.402 123.668 121.223 0.071 0.000 2.305 162 L HA 0.378 4.718 4.340 0.000 0.000 0.281 162 L C 0.297 177.104 176.870 -0.105 0.000 1.085 162 L CA -0.486 54.157 54.840 -0.328 0.000 0.813 162 L CB 1.423 43.128 42.059 -0.591 0.000 1.157 162 L HN 0.744 nan 8.230 nan 0.000 0.436 163 K N 2.255 122.560 120.400 -0.158 0.000 2.249 163 K HA 0.324 4.644 4.320 0.000 0.000 0.280 163 K C -0.873 175.587 176.600 -0.233 0.000 1.033 163 K CA -0.458 55.671 56.287 -0.265 0.000 0.946 163 K CB 0.931 33.336 32.500 -0.159 0.000 1.005 163 K HN 0.492 nan 8.250 nan 0.000 0.469 164 C N 1.711 120.857 119.300 -0.256 0.000 2.397 164 C HA 0.402 4.862 4.460 0.000 0.000 0.343 164 C C 1.927 176.840 174.990 -0.129 0.000 1.188 164 C CA -0.623 58.301 59.018 -0.157 0.000 1.992 164 C CB 1.113 28.780 27.740 -0.121 0.000 2.358 164 C HN 1.008 nan 8.230 nan 0.000 0.518 165 A N 0.796 123.564 122.820 -0.086 0.000 1.940 165 A HA -0.206 4.114 4.320 0.000 0.000 0.219 165 A C 1.931 179.480 177.584 -0.058 0.000 1.176 165 A CA 2.238 54.237 52.037 -0.063 0.000 0.631 165 A CB -0.469 18.504 19.000 -0.044 0.000 0.814 165 A HN 0.969 nan 8.150 nan 0.000 0.446 166 D N -1.535 118.831 120.400 -0.057 0.000 2.371 166 D HA 0.109 4.749 4.640 0.000 0.000 0.221 166 D C 1.346 177.615 176.300 -0.052 0.000 0.986 166 D CA 1.239 55.213 54.000 -0.044 0.000 0.899 166 D CB -0.096 40.684 40.800 -0.033 0.000 0.902 166 D HN 0.576 nan 8.370 nan 0.000 0.530 167 G N 0.465 109.213 108.800 -0.087 0.000 2.213 167 G HA2 -0.235 3.726 3.960 0.000 0.000 0.226 167 G HA3 -0.235 3.726 3.960 0.000 0.000 0.226 167 G C 0.532 175.353 174.900 -0.132 0.000 0.992 167 G CA -0.075 44.967 45.100 -0.097 0.000 0.632 167 G HN 0.290 nan 8.290 nan 0.000 0.511 168 N N 0.582 119.217 118.700 -0.109 0.000 2.347 168 N HA 0.428 5.168 4.740 0.000 0.000 0.253 168 N C -0.331 175.060 175.510 -0.198 0.000 1.274 168 N CA 0.239 53.252 53.050 -0.062 0.000 0.941 168 N CB 0.214 38.692 38.487 -0.015 0.000 1.200 168 N HN 0.408 nan 8.380 nan 0.000 0.514 169 H N 0.174 119.246 119.070 0.003 0.000 2.768 169 H HA 0.339 4.895 4.556 0.000 0.000 0.371 169 H C -0.856 174.482 175.328 0.015 0.000 1.151 169 H CA -0.645 55.406 56.048 0.005 0.000 1.165 169 H CB 2.333 32.107 29.762 0.021 0.000 1.722 169 H HN 0.249 nan 8.280 nan 0.000 0.543 170 L N 2.771 124.072 121.223 0.130 0.000 2.305 170 L HA 0.289 4.629 4.340 0.000 0.000 0.284 170 L C 0.248 177.218 176.870 0.166 0.000 1.013 170 L CA -0.287 54.625 54.840 0.120 0.000 0.819 170 L CB 1.161 43.275 42.059 0.093 0.000 1.227 170 L HN 0.723 nan 8.230 nan 0.000 0.417 171 T N 1.741 116.379 114.554 0.140 0.000 2.943 171 T HA 0.789 5.140 4.350 0.000 0.000 0.284 171 T C 0.032 174.761 174.700 0.049 0.000 1.015 171 T CA -0.286 61.883 62.100 0.116 0.000 1.042 171 T CB 1.321 70.224 68.868 0.059 0.000 1.055 171 T HN 0.965 nan 8.240 nan 0.000 0.500 172 C N 0.640 119.926 119.300 -0.023 0.000 3.291 172 C HA 0.829 5.290 4.460 0.000 0.000 0.316 172 C C -1.175 173.757 174.990 -0.097 0.000 1.391 172 C CA -0.993 57.893 59.018 -0.219 0.000 1.394 172 C CB 0.787 28.098 27.740 -0.716 0.000 1.744 172 C HN 1.188 nan 8.230 nan 0.000 0.461 173 H N 0.888 119.817 119.070 -0.236 0.000 2.658 173 H HA 0.798 5.355 4.556 0.001 0.000 0.337 173 H C -1.644 173.588 175.328 -0.160 0.000 1.009 173 H CA -0.879 55.078 56.048 -0.151 0.000 1.231 173 H CB 1.165 30.865 29.762 -0.104 0.000 1.508 173 H HN 0.687 nan 8.280 nan 0.000 0.517 174 L N 5.595 126.911 121.223 0.154 0.000 2.295 174 L HA 0.512 4.852 4.340 0.000 0.000 0.285 174 L C 0.215 177.064 176.870 -0.035 0.000 1.035 174 L CA -0.208 54.611 54.840 -0.035 0.000 0.806 174 L CB 1.161 43.159 42.059 -0.102 0.000 1.214 174 L HN 0.543 nan 8.230 nan 0.000 0.426 175 R N 1.918 122.336 120.500 -0.136 0.000 2.435 175 R HA 0.657 4.997 4.340 0.000 0.000 0.308 175 R C -0.994 175.224 176.300 -0.136 0.000 0.975 175 R CA -0.504 55.516 56.100 -0.133 0.000 0.867 175 R CB 1.639 31.823 30.300 -0.194 0.000 1.171 175 R HN 0.547 nan 8.270 nan 0.000 0.470 176 T N 0.934 115.368 114.554 -0.200 0.000 2.885 176 T HA 0.449 4.799 4.350 0.000 0.000 0.285 176 T C -0.248 174.206 174.700 -0.410 0.000 1.019 176 T CA -0.585 61.310 62.100 -0.341 0.000 1.010 176 T CB 2.134 70.629 68.868 -0.622 0.000 1.022 176 T HN 0.277 nan 8.240 nan 0.000 0.466 177 T N 2.535 116.868 114.554 -0.368 0.000 2.840 177 T HA 0.478 4.828 4.350 0.000 0.000 0.287 177 T C -1.225 173.339 174.700 -0.226 0.000 0.991 177 T CA -0.485 61.457 62.100 -0.263 0.000 0.964 177 T CB 0.313 69.120 68.868 -0.100 0.000 0.954 177 T HN 0.434 nan 8.240 nan 0.000 0.438 178 Y N 2.180 122.497 120.300 0.029 0.000 2.330 178 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 178 Y C 0.987 177.002 175.900 0.191 0.000 1.036 178 Y CA -1.038 57.166 58.100 0.175 0.000 1.125 178 Y CB 1.213 39.737 38.460 0.107 0.000 1.194 178 Y HN 0.291 nan 8.280 nan 0.000 0.469 179 R N 2.000 122.769 120.500 0.448 0.000 2.358 179 R HA 0.305 4.645 4.340 0.000 0.000 0.309 179 R C -0.527 175.957 176.300 0.308 0.000 1.026 179 R CA -0.562 55.739 56.100 0.336 0.000 0.909 179 R CB 1.720 32.149 30.300 0.216 0.000 1.153 179 R HN 0.614 nan 8.270 nan 0.000 0.515 180 S N 1.393 117.198 115.700 0.176 0.000 2.572 180 S HA 0.056 4.526 4.470 0.000 0.000 0.279 180 S C 0.888 175.497 174.600 0.014 0.000 1.341 180 S CA -0.141 58.005 58.200 -0.091 0.000 1.043 180 S CB 0.673 63.543 63.200 -0.550 0.000 0.887 180 S HN 0.564 nan 8.310 nan 0.000 0.516 181 K N 1.749 122.160 120.400 0.020 0.000 2.444 181 K HA 0.142 4.462 4.320 0.000 0.000 0.193 181 K C 0.283 176.878 176.600 -0.008 0.000 1.024 181 K CA 0.300 56.603 56.287 0.027 0.000 1.077 181 K CB 0.182 32.709 32.500 0.045 0.000 0.833 181 K HN 0.433 nan 8.250 nan 0.000 0.517 182 K N 0.922 121.288 120.400 -0.057 0.000 2.098 182 K HA 0.338 4.658 4.320 0.000 0.000 0.261 182 K C -0.422 176.148 176.600 -0.049 0.000 0.987 182 K CA -0.502 55.747 56.287 -0.062 0.000 0.916 182 K CB 1.457 33.889 32.500 -0.113 0.000 1.039 182 K HN -0.013 nan 8.250 nan 0.000 0.455 183 A N 1.477 124.280 122.820 -0.028 0.000 2.407 183 A HA 0.304 4.624 4.320 0.000 0.000 0.248 183 A C 1.122 178.696 177.584 -0.017 0.000 1.082 183 A CA 0.417 52.447 52.037 -0.012 0.000 0.785 183 A CB 0.568 19.565 19.000 -0.005 0.000 1.020 183 A HN 0.916 nan 8.150 nan 0.000 0.489 184 A N 1.871 124.694 122.820 0.004 0.000 1.986 184 A HA -0.179 4.141 4.320 0.000 0.000 0.220 184 A C 1.905 179.489 177.584 0.001 0.000 1.171 184 A CA 2.026 54.072 52.037 0.014 0.000 0.640 184 A CB -0.517 18.503 19.000 0.032 0.000 0.811 184 A HN 0.888 nan 8.150 nan 0.000 0.451 185 K N -0.331 120.069 120.400 -0.000 0.000 2.211 185 K HA -0.031 4.289 4.320 0.000 0.000 0.204 185 K C 1.658 178.252 176.600 -0.010 0.000 1.047 185 K CA 1.100 57.386 56.287 -0.002 0.000 0.935 185 K CB -0.257 32.243 32.500 -0.000 0.000 0.728 185 K HN 0.437 nan 8.250 nan 0.000 0.452 186 A N 0.559 123.367 122.820 -0.020 0.000 2.307 186 A HA 0.184 4.505 4.320 0.000 0.000 0.218 186 A C -0.058 177.498 177.584 -0.046 0.000 1.228 186 A CA 0.030 52.051 52.037 -0.028 0.000 0.857 186 A CB 0.111 19.093 19.000 -0.029 0.000 0.897 186 A HN 0.001 nan 8.150 nan 0.000 0.495 187 L N -1.647 119.548 121.223 -0.047 0.000 2.341 187 L HA 0.693 5.033 4.340 0.000 0.000 0.267 187 L C 0.477 177.327 176.870 -0.035 0.000 1.009 187 L CA -0.162 54.639 54.840 -0.066 0.000 0.819 187 L CB 1.122 43.124 42.059 -0.094 0.000 1.323 187 L HN 0.356 nan 8.230 nan 0.000 0.425 191 P HA 0.294 nan 4.420 nan 0.000 0.279 191 P C -0.309 177.194 177.300 0.338 0.000 1.282 191 P CA -0.490 62.748 63.100 0.229 0.000 0.788 191 P CB 0.731 32.579 31.700 0.247 0.000 1.139 192 F N 2.160 122.208 119.950 0.163 0.000 2.607 192 F HA 0.094 4.621 4.527 0.000 0.000 0.374 192 F C 0.925 176.814 175.800 0.148 0.000 1.104 192 F CA 0.996 59.052 58.000 0.094 0.000 1.296 192 F CB 0.215 39.208 39.000 -0.013 0.000 1.085 192 F HN 0.445 nan 8.300 nan 0.000 0.584 193 H N 3.318 122.026 119.070 -0.603 0.000 2.883 193 H HA 0.419 4.975 4.556 0.000 0.000 0.277 193 H C -1.933 172.874 175.328 -0.869 0.000 1.451 193 H CA -1.204 54.554 56.048 -0.484 0.000 1.157 193 H CB 0.636 30.196 29.762 -0.335 0.000 1.851 193 H HN 0.501 nan 8.280 nan 0.000 0.566 194 F N -0.148 119.702 119.950 -0.165 0.000 2.618 194 F HA 0.606 5.133 4.527 0.001 0.000 0.332 194 F C 0.332 175.996 175.800 -0.227 0.000 1.061 194 F CA -0.915 56.946 58.000 -0.231 0.000 0.974 194 F CB 2.316 41.262 39.000 -0.090 0.000 1.310 194 F HN 0.538 nan 8.300 nan 0.000 0.491 195 S N 0.720 116.380 115.700 -0.067 0.000 2.668 195 S HA 0.367 4.838 4.470 0.000 0.000 0.277 195 S C -1.786 172.537 174.600 -0.461 0.000 1.170 195 S CA -0.838 57.183 58.200 -0.299 0.000 0.994 195 S CB 0.539 63.539 63.200 -0.334 0.000 1.051 195 S HN 0.511 nan 8.310 nan 0.000 0.484 196 D N 3.382 123.529 120.400 -0.422 0.000 2.255 196 D HA 0.399 5.039 4.640 0.000 0.000 0.249 196 D C -0.355 175.627 176.300 -0.530 0.000 1.078 196 D CA 0.145 53.936 54.000 -0.348 0.000 0.896 196 D CB 0.667 41.357 40.800 -0.182 0.000 1.194 196 D HN 0.578 nan 8.370 nan 0.000 0.429 197 H N 1.229 120.266 119.070 -0.055 0.000 2.679 197 H HA 0.391 4.947 4.556 0.000 0.000 0.360 197 H C -0.441 174.872 175.328 -0.026 0.000 1.105 197 H CA -0.552 55.462 56.048 -0.057 0.000 1.196 197 H CB 2.261 31.965 29.762 -0.097 0.000 1.636 197 H HN 0.250 nan 8.280 nan 0.000 0.531 198 R N 3.298 123.871 120.500 0.123 0.000 2.629 198 R HA 0.221 4.561 4.340 0.000 0.000 0.275 198 R C -3.020 173.352 176.300 0.120 0.000 1.719 198 R CA -1.600 54.563 56.100 0.105 0.000 1.472 198 R CB 1.148 31.497 30.300 0.081 0.000 1.237 198 R HN 0.350 nan 8.270 nan 0.000 0.589 199 P HA 0.166 nan 4.420 nan 0.000 0.282 199 P C -1.222 176.199 177.300 0.202 0.000 1.262 199 P CA -0.026 63.160 63.100 0.144 0.000 0.773 199 P CB 1.349 33.100 31.700 0.087 0.000 0.879 200 E N 2.853 123.179 120.200 0.210 0.000 2.290 200 E HA 0.406 4.756 4.350 0.000 0.000 0.274 200 E C -0.547 176.192 176.600 0.230 0.000 0.889 200 E CA -0.741 55.781 56.400 0.204 0.000 0.760 200 E CB 2.036 31.823 29.700 0.146 0.000 1.206 200 E HN 0.428 nan 8.360 nan 0.000 0.419 201 I N 3.511 124.218 120.570 0.227 0.000 2.312 201 I HA 0.042 4.212 4.170 0.000 0.000 0.291 201 I C 1.305 177.521 176.117 0.165 0.000 1.031 201 I CA -0.223 61.223 61.300 0.244 0.000 1.293 201 I CB 0.958 39.130 38.000 0.288 0.000 1.403 201 I HN 0.467 nan 8.210 nan 0.000 0.484 202 V N 2.564 122.566 119.914 0.147 0.000 3.590 202 V HA 0.282 4.402 4.120 0.000 0.000 0.265 202 V C 0.504 176.624 176.094 0.042 0.000 1.239 202 V CA 0.444 62.773 62.300 0.048 0.000 1.117 202 V CB -0.445 31.334 31.823 -0.073 0.000 0.818 202 V HN 0.788 nan 8.190 nan 0.000 0.451 203 K N -0.012 120.427 120.400 0.065 0.000 2.572 203 K HA 0.647 4.967 4.320 0.000 0.000 0.263 203 K C -2.202 174.367 176.600 -0.051 0.000 0.932 203 K CA -0.520 55.770 56.287 0.006 0.000 0.838 203 K CB 2.966 35.464 32.500 -0.002 0.000 1.366 203 K HN -0.021 nan 8.250 nan 0.000 0.425 204 V N 2.855 122.690 119.914 -0.133 0.000 2.577 204 V HA 0.569 4.690 4.120 0.000 0.000 0.303 204 V C -0.560 175.353 176.094 -0.302 0.000 1.042 204 V CA -0.461 61.638 62.300 -0.336 0.000 0.872 204 V CB 1.466 33.116 31.823 -0.288 0.000 0.998 204 V HN 0.977 nan 8.190 nan 0.000 0.423 205 S N 2.032 117.502 115.700 -0.383 0.000 2.794 205 S HA 0.671 5.141 4.470 0.000 0.000 0.299 205 S C -0.442 173.993 174.600 -0.275 0.000 1.179 205 S CA -0.667 57.379 58.200 -0.257 0.000 0.838 205 S CB 1.760 64.856 63.200 -0.174 0.000 1.206 205 S HN 0.807 nan 8.310 nan 0.000 0.523 206 E N 0.926 121.018 120.200 -0.180 0.000 2.252 206 E HA -0.238 4.112 4.350 0.000 0.000 0.218 206 E C -0.334 176.174 176.600 -0.155 0.000 1.253 206 E CA 0.640 56.951 56.400 -0.147 0.000 0.705 206 E CB -2.063 27.552 29.700 -0.141 0.000 1.172 206 E HN 0.890 nan 8.360 nan 0.000 0.369 207 N N -0.528 118.088 118.700 -0.141 0.000 2.725 207 N HA -0.239 4.501 4.740 0.000 0.000 0.251 207 N C 0.542 175.962 175.510 -0.150 0.000 1.031 207 N CA 2.398 55.376 53.050 -0.121 0.000 0.720 207 N CB -1.218 37.219 38.487 -0.082 0.000 0.930 207 N HN 1.014 nan 8.380 nan 0.000 0.543 208 G N -1.400 107.254 108.800 -0.243 0.000 2.221 208 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 208 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 208 G C 0.718 175.434 174.900 -0.308 0.000 1.041 208 G CA 1.238 46.156 45.100 -0.304 0.000 0.807 208 G HN 1.393 nan 8.290 nan 0.000 0.502 209 T N -3.660 110.670 114.554 -0.374 0.000 3.004 209 T HA 0.580 4.930 4.350 0.000 0.000 0.266 209 T C 0.363 174.900 174.700 -0.270 0.000 0.986 209 T CA 0.522 62.514 62.100 -0.181 0.000 0.902 209 T CB 0.671 69.488 68.868 -0.085 0.000 1.118 209 T HN 0.974 nan 8.240 nan 0.000 0.522 210 L N 1.758 122.624 121.223 -0.596 0.000 2.349 210 L HA 0.743 5.084 4.340 0.000 0.000 0.278 210 L C -2.049 174.382 176.870 -0.732 0.000 0.996 210 L CA -1.376 53.203 54.840 -0.436 0.000 0.825 210 L CB 1.137 43.045 42.059 -0.253 0.000 1.243 210 L HN 0.123 nan 8.230 nan 0.000 0.412 211 F N 2.917 122.696 119.950 -0.285 0.000 2.493 211 F HA 0.445 4.972 4.527 0.000 0.000 0.329 211 F C 0.238 175.984 175.800 -0.091 0.000 1.126 211 F CA -0.686 57.162 58.000 -0.253 0.000 0.937 211 F CB 1.676 40.352 39.000 -0.541 0.000 1.146 211 F HN 0.445 nan 8.300 nan 0.000 0.442 212 E N 3.457 123.731 120.200 0.125 0.000 2.089 212 E HA 0.185 4.535 4.350 0.000 0.000 0.284 212 E C -0.991 175.760 176.600 0.252 0.000 1.023 212 E CA -0.380 56.111 56.400 0.152 0.000 0.819 212 E CB 0.848 30.640 29.700 0.154 0.000 1.076 212 E HN 0.710 nan 8.360 nan 0.000 0.396 213 Q N 3.536 123.464 119.800 0.215 0.000 2.333 213 Q HA 0.274 4.615 4.340 0.000 0.000 0.267 213 Q C -1.454 174.640 176.000 0.156 0.000 1.012 213 Q CA -0.798 55.161 55.803 0.260 0.000 0.824 213 Q CB 1.052 29.947 28.738 0.261 0.000 1.290 213 Q HN 0.586 nan 8.270 nan 0.000 0.449 214 H N 1.387 120.529 119.070 0.120 0.000 2.621 214 H HA 0.566 5.123 4.556 0.001 0.000 0.360 214 H C -1.099 174.288 175.328 0.099 0.000 1.163 214 H CA -0.616 55.491 56.048 0.098 0.000 1.194 214 H CB 1.857 31.668 29.762 0.082 0.000 1.649 214 H HN 0.630 nan 8.280 nan 0.000 0.532 215 E N 0.678 120.990 120.200 0.185 0.000 2.363 215 E HA 0.483 4.833 4.350 0.000 0.000 0.281 215 E C -1.483 175.186 176.600 0.115 0.000 0.953 215 E CA -0.656 55.826 56.400 0.138 0.000 0.778 215 E CB 1.423 31.184 29.700 0.102 0.000 1.220 215 E HN 0.560 nan 8.360 nan 0.000 0.431 216 S N 1.314 117.076 115.700 0.103 0.000 2.521 216 S HA 0.668 5.138 4.470 0.000 0.000 0.295 216 S C -1.292 173.348 174.600 0.067 0.000 1.098 216 S CA -0.698 57.549 58.200 0.078 0.000 0.999 216 S CB 1.903 65.141 63.200 0.063 0.000 1.034 216 S HN 0.397 nan 8.310 nan 0.000 0.483 217 S N 1.523 117.248 115.700 0.041 0.000 2.547 217 S HA 0.714 5.184 4.470 0.000 0.000 0.281 217 S C -1.203 173.342 174.600 -0.092 0.000 1.118 217 S CA -0.654 57.534 58.200 -0.020 0.000 0.947 217 S CB 1.677 64.936 63.200 0.099 0.000 1.053 217 S HN 0.480 nan 8.310 nan 0.000 0.482 218 V N 1.949 121.748 119.914 -0.191 0.000 2.569 218 V HA 0.740 4.861 4.120 0.000 0.000 0.301 218 V C -0.195 175.726 176.094 -0.289 0.000 1.044 218 V CA -0.776 61.410 62.300 -0.190 0.000 0.874 218 V CB 1.588 33.337 31.823 -0.123 0.000 1.002 218 V HN 1.016 nan 8.190 nan 0.000 0.424 219 A N 6.031 128.595 122.820 -0.426 0.000 2.309 219 A HA 0.983 5.303 4.320 0.000 0.000 0.298 219 A C 0.090 177.450 177.584 -0.374 0.000 1.165 219 A CA -0.391 51.309 52.037 -0.561 0.000 0.821 219 A CB 0.694 18.788 19.000 -1.509 0.000 1.102 219 A HN 1.061 nan 8.150 nan 0.000 0.500 220 R N 0.613 120.992 120.500 -0.201 0.000 2.826 220 R HA 0.615 4.955 4.340 0.000 0.000 0.269 220 R C -1.690 174.611 176.300 0.002 0.000 1.031 220 R CA -0.836 55.181 56.100 -0.138 0.000 0.900 220 R CB 0.521 30.800 30.300 -0.036 0.000 1.318 220 R HN 0.451 nan 8.270 nan 0.000 0.447 221 Y N -0.480 119.950 120.300 0.217 0.000 2.618 221 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 221 Y C 0.158 176.214 175.900 0.261 0.000 1.168 221 Y CA -1.421 56.883 58.100 0.339 0.000 1.269 221 Y CB 1.218 39.809 38.460 0.219 0.000 1.388 221 Y HN 0.653 nan 8.280 nan 0.000 0.528 222 C N 2.805 122.385 119.300 0.466 0.000 2.540 222 C HA 0.165 4.625 4.460 0.000 0.000 0.377 222 C C 1.128 176.190 174.990 0.119 0.000 1.274 222 C CA -0.202 58.898 59.018 0.138 0.000 1.718 222 C CB -1.566 26.245 27.740 0.117 0.000 2.391 222 C HN 0.948 nan 8.230 nan 0.000 0.565 223 Q N 3.245 123.079 119.800 0.058 0.000 2.391 223 Q HA 0.001 4.341 4.340 0.000 0.000 0.211 223 Q C 1.491 177.502 176.000 0.019 0.000 0.908 223 Q CA 1.235 57.069 55.803 0.052 0.000 0.920 223 Q CB -0.395 28.371 28.738 0.046 0.000 1.056 223 Q HN 0.817 nan 8.270 nan 0.000 0.523 224 T N -1.626 112.925 114.554 -0.006 0.000 2.985 224 T HA 0.079 4.430 4.350 0.000 0.000 0.266 224 T C 0.872 175.567 174.700 -0.007 0.000 1.076 224 T CA 0.197 62.289 62.100 -0.013 0.000 1.135 224 T CB -0.262 68.587 68.868 -0.031 0.000 0.890 224 T HN 0.274 nan 8.240 nan 0.000 0.480 225 C N 3.537 122.836 119.300 -0.002 0.000 2.271 225 C HA 0.610 5.070 4.460 0.000 0.000 0.323 225 C C -2.296 172.702 174.990 0.014 0.000 1.245 225 C CA -1.864 57.155 59.018 0.002 0.000 1.548 225 C CB 0.334 28.074 27.740 -0.000 0.000 2.214 225 C HN 0.428 nan 8.230 nan 0.000 0.477 226 P HA 0.231 nan 4.420 nan 0.000 0.275 226 P C -0.126 177.174 177.300 0.001 0.000 1.228 226 P CA 0.146 63.249 63.100 0.005 0.000 0.786 226 P CB 0.664 32.363 31.700 -0.002 0.000 0.927 227 S N 1.388 117.085 115.700 -0.004 0.000 2.565 227 S HA 0.210 4.680 4.470 0.000 0.000 0.274 227 S C 0.866 175.438 174.600 -0.048 0.000 1.309 227 S CA -0.351 57.840 58.200 -0.016 0.000 1.043 227 S CB 0.469 63.660 63.200 -0.014 0.000 0.939 227 S HN 0.195 nan 8.310 nan 0.000 0.504 228 K N 2.980 123.346 120.400 -0.057 0.000 2.374 228 K HA 0.416 4.737 4.320 0.000 0.000 0.196 228 K C 0.476 177.007 176.600 -0.115 0.000 1.023 228 K CA 0.482 56.729 56.287 -0.067 0.000 1.103 228 K CB 0.038 32.511 32.500 -0.045 0.000 0.848 228 K HN 0.625 nan 8.250 nan 0.000 0.528 229 L N -1.599 119.504 121.223 -0.200 0.000 3.069 229 L HA 0.311 4.652 4.340 0.000 0.000 0.271 229 L C 0.735 177.313 176.870 -0.486 0.000 1.201 229 L CA 0.088 54.710 54.840 -0.363 0.000 1.015 229 L CB 0.780 42.530 42.059 -0.516 0.000 1.371 229 L HN 0.246 nan 8.230 nan 0.000 0.574 230 G N -0.246 108.385 108.800 -0.281 0.000 2.155 230 G HA2 -0.249 3.712 3.960 0.000 0.000 0.257 230 G HA3 -0.249 3.712 3.960 0.000 0.000 0.257 230 G C 0.223 175.043 174.900 -0.133 0.000 0.983 230 G CA 0.043 45.032 45.100 -0.185 0.000 0.676 230 G HN 0.389 nan 8.290 nan 0.000 0.528 231 H N 0.295 119.330 119.070 -0.058 0.000 2.546 231 H HA 0.336 4.893 4.556 0.000 0.000 0.365 231 H C 1.156 176.411 175.328 -0.123 0.000 1.220 231 H CA -0.151 55.847 56.048 -0.083 0.000 1.386 231 H CB 0.332 30.052 29.762 -0.069 0.000 1.510 231 H HN 0.465 nan 8.280 nan 0.000 0.591 232 N N 0.000 118.656 118.700 -0.073 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.859 53.050 -0.319 0.000 0.885 232 N CB 0.000 37.907 38.487 -0.966 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667