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_B 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 0.000 176.208 176.117 0.152 0.000 1.063 5 I CA 0.000 61.321 61.300 0.035 0.000 1.566 5 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 6 S N 3.812 119.553 115.700 0.069 0.000 2.576 6 S HA 0.058 4.530 4.470 0.003 0.000 0.272 6 S C 0.355 175.072 174.600 0.196 0.000 1.352 6 S CA -0.127 58.136 58.200 0.105 0.000 1.021 6 S CB 0.825 64.046 63.200 0.035 0.000 0.887 6 S HN 0.682 nan 8.310 nan 0.000 0.542 7 D N 0.981 121.490 120.400 0.181 0.000 2.264 7 D HA 0.018 4.660 4.640 0.003 0.000 0.208 7 D C -0.148 176.244 176.300 0.154 0.000 0.966 7 D CA 1.142 55.275 54.000 0.223 0.000 0.864 7 D CB -0.054 40.809 40.800 0.105 0.000 0.933 7 D HN 0.402 nan 8.370 nan 0.000 0.499 8 N N -0.945 117.808 118.700 0.088 0.000 2.260 8 N HA 0.490 5.232 4.740 0.003 0.000 0.293 8 N C -1.306 174.216 175.510 0.021 0.000 1.058 8 N CA -0.761 52.320 53.050 0.052 0.000 0.824 8 N CB 2.914 41.423 38.487 0.037 0.000 1.551 8 N HN -0.164 nan 8.380 nan 0.000 0.475 9 V N -1.149 118.767 119.914 0.002 0.000 3.130 9 V HA 0.677 4.799 4.120 0.003 0.000 0.310 9 V C -0.473 175.596 176.094 -0.041 0.000 1.158 9 V CA -1.058 61.224 62.300 -0.031 0.000 1.029 9 V CB 2.060 33.850 31.823 -0.055 0.000 1.057 9 V HN 0.520 nan 8.190 nan 0.000 0.436 10 R N 0.890 121.351 120.500 -0.065 0.000 2.674 10 R HA 0.832 5.174 4.340 0.003 0.000 0.266 10 R C -1.098 175.130 176.300 -0.121 0.000 1.016 10 R CA -0.738 55.317 56.100 -0.075 0.000 1.062 10 R CB 1.843 32.102 30.300 -0.069 0.000 1.142 10 R HN 0.734 nan 8.270 nan 0.000 0.517 11 I N 1.035 121.521 120.570 -0.139 0.000 2.582 11 I HA 0.343 4.515 4.170 0.003 0.000 0.292 11 I C -0.825 175.158 176.117 -0.223 0.000 1.066 11 I CA -0.979 60.180 61.300 -0.236 0.000 1.053 11 I CB 2.194 40.081 38.000 -0.188 0.000 1.241 11 I HN 0.279 nan 8.210 nan 0.000 0.421 12 K N 6.698 126.919 120.400 -0.299 0.000 2.443 12 K HA 0.712 5.034 4.320 0.003 0.000 0.252 12 K C -2.046 174.376 176.600 -0.297 0.000 0.933 12 K CA -0.432 55.698 56.287 -0.261 0.000 0.792 12 K CB 1.897 34.290 32.500 -0.179 0.000 1.185 12 K HN 0.627 nan 8.250 nan 0.000 0.425 13 L N 4.560 125.593 121.223 -0.317 0.000 2.401 13 L HA 0.645 4.987 4.340 0.003 0.000 0.266 13 L C -1.590 175.071 176.870 -0.348 0.000 0.991 13 L CA -0.606 54.142 54.840 -0.152 0.000 0.818 13 L CB 1.134 43.238 42.059 0.075 0.000 1.321 13 L HN 0.771 nan 8.230 nan 0.000 0.413 17 G N 1.083 109.403 108.800 -0.800 0.000 2.608 17 G HA2 0.654 4.616 3.960 0.003 0.000 0.291 17 G HA3 0.654 4.616 3.960 0.003 0.000 0.291 17 G C -1.375 173.031 174.900 -0.823 0.000 1.425 17 G CA -0.440 44.191 45.100 -0.783 0.000 0.787 17 G HN 0.340 nan 8.290 nan 0.000 0.484 18 T N -0.019 114.389 114.554 -0.244 0.000 3.011 18 T HA 0.567 4.919 4.350 0.003 0.000 0.303 18 T C -1.054 173.759 174.700 0.189 0.000 0.997 18 T CA -0.333 61.794 62.100 0.044 0.000 1.007 18 T CB 1.705 70.624 68.868 0.085 0.000 1.017 18 T HN 0.581 nan 8.240 nan 0.000 0.443 19 V N 3.971 124.081 119.914 0.326 0.000 2.483 19 V HA 0.466 4.588 4.120 0.003 0.000 0.297 19 V C 0.599 176.777 176.094 0.139 0.000 1.027 19 V CA -0.926 61.455 62.300 0.135 0.000 0.855 19 V CB 1.427 33.090 31.823 -0.268 0.000 0.995 19 V HN 1.102 nan 8.190 nan 0.000 0.424 20 N N 4.701 123.490 118.700 0.148 0.000 2.727 20 N HA -0.257 4.485 4.740 0.003 0.000 0.249 20 N C 0.904 176.521 175.510 0.179 0.000 1.048 20 N CA 0.934 54.080 53.050 0.160 0.000 0.714 20 N CB -0.646 37.922 38.487 0.134 0.000 0.959 20 N HN 1.032 nan 8.380 nan 0.000 0.544 21 N N -0.854 117.949 118.700 0.171 0.000 2.909 21 N HA -0.261 4.481 4.740 0.003 0.000 0.242 21 N C -0.697 174.939 175.510 0.209 0.000 0.975 21 N CA 0.753 53.896 53.050 0.155 0.000 0.921 21 N CB -0.729 37.830 38.487 0.120 0.000 1.112 21 N HN 0.533 nan 8.380 nan 0.000 0.581 22 H N 0.658 119.862 119.070 0.224 0.000 2.556 22 H HA 0.173 4.731 4.556 0.003 0.000 0.310 22 H C -0.759 174.800 175.328 0.386 0.000 1.057 22 H CA -0.110 56.115 56.048 0.296 0.000 1.264 22 H CB 0.581 30.554 29.762 0.352 0.000 1.404 22 H HN 0.291 nan 8.280 nan 0.000 0.462 23 H N 5.860 124.783 119.070 -0.246 0.000 2.525 23 H HA 0.347 4.906 4.556 0.004 0.000 0.339 23 H C -0.983 174.304 175.328 -0.068 0.000 1.109 23 H CA -0.092 55.858 56.048 -0.163 0.000 1.352 23 H CB 0.185 29.850 29.762 -0.161 0.000 1.461 23 H HN 0.529 nan 8.280 nan 0.000 0.533 27 E N 0.300 120.558 120.200 0.097 0.000 2.356 27 E HA 0.767 5.119 4.350 0.003 0.000 0.275 27 E C -0.891 175.695 176.600 -0.022 0.000 0.904 27 E CA -0.452 55.932 56.400 -0.026 0.000 0.757 27 E CB 2.478 32.149 29.700 -0.049 0.000 1.232 27 E HN 0.975 nan 8.360 nan 0.000 0.442 28 A N 2.220 124.983 122.820 -0.096 0.000 2.572 28 A HA 0.631 4.953 4.320 0.003 0.000 0.295 28 A C -1.402 176.120 177.584 -0.102 0.000 1.072 28 A CA -0.695 51.316 52.037 -0.043 0.000 0.691 28 A CB 1.690 20.714 19.000 0.041 0.000 1.291 28 A HN 0.552 nan 8.150 nan 0.000 0.404 29 E N 0.025 120.185 120.200 -0.067 0.000 2.272 29 E HA 0.619 4.971 4.350 0.003 0.000 0.269 29 E C -0.060 176.506 176.600 -0.056 0.000 0.877 29 E CA -0.637 55.715 56.400 -0.080 0.000 0.755 29 E CB 2.477 32.137 29.700 -0.068 0.000 1.192 29 E HN 1.021 nan 8.360 nan 0.000 0.422 30 G N 1.642 110.401 108.800 -0.067 0.000 2.815 30 G HA2 0.615 4.577 3.960 0.003 0.000 0.305 30 G HA3 0.615 4.577 3.960 0.003 0.000 0.305 30 G C -1.481 173.385 174.900 -0.057 0.000 1.277 30 G CA -0.677 44.389 45.100 -0.056 0.000 0.795 30 G HN 0.553 nan 8.290 nan 0.000 0.528 31 E N -1.782 118.388 120.200 -0.049 0.000 2.390 31 E HA 0.639 4.991 4.350 0.003 0.000 0.280 31 E C -0.657 175.933 176.600 -0.017 0.000 0.992 31 E CA -0.985 55.395 56.400 -0.034 0.000 0.790 31 E CB 1.770 31.455 29.700 -0.025 0.000 1.248 31 E HN 1.329 nan 8.360 nan 0.000 0.447 32 G N 0.755 109.556 108.800 0.001 0.000 2.649 32 G HA2 0.514 4.476 3.960 0.003 0.000 0.290 32 G HA3 0.514 4.476 3.960 0.003 0.000 0.290 32 G C -1.608 173.314 174.900 0.037 0.000 1.426 32 G CA -1.034 44.080 45.100 0.024 0.000 0.794 32 G HN 0.300 nan 8.290 nan 0.000 0.483 33 K N 1.627 122.060 120.400 0.054 0.000 2.530 33 K HA 0.288 4.610 4.320 0.003 0.000 0.230 33 K C -2.018 174.625 176.600 0.072 0.000 1.002 33 K CA -1.650 54.685 56.287 0.079 0.000 1.014 33 K CB 2.857 35.411 32.500 0.090 0.000 1.286 33 K HN 0.074 nan 8.250 nan 0.000 0.480 34 P HA -0.213 nan 4.420 nan 0.000 0.218 34 P C 0.457 177.652 177.300 -0.174 0.000 1.154 34 P CA 1.534 64.568 63.100 -0.109 0.000 0.872 34 P CB 0.083 31.632 31.700 -0.251 0.000 0.790 35 Y N -1.600 118.753 120.300 0.089 0.000 2.475 35 Y HA 0.006 4.558 4.550 0.003 0.000 0.289 35 Y C 2.312 178.256 175.900 0.073 0.000 1.121 35 Y CA 0.573 58.725 58.100 0.087 0.000 1.257 35 Y CB -0.405 38.097 38.460 0.070 0.000 1.026 35 Y HN -0.043 nan 8.280 nan 0.000 0.555 36 E N 0.182 120.491 120.200 0.182 0.000 2.447 36 E HA 0.122 4.474 4.350 0.003 0.000 0.195 36 E C 1.749 178.399 176.600 0.084 0.000 1.028 36 E CA 0.647 57.119 56.400 0.121 0.000 0.876 36 E CB -0.122 29.640 29.700 0.104 0.000 0.885 36 E HN 0.324 nan 8.360 nan 0.000 0.500 37 G N 0.717 109.562 108.800 0.075 0.000 2.153 37 G HA2 -0.284 3.679 3.960 0.003 0.000 0.252 37 G HA3 -0.284 3.679 3.960 0.003 0.000 0.252 37 G C 0.333 175.270 174.900 0.061 0.000 0.994 37 G CA 0.834 45.969 45.100 0.057 0.000 0.698 37 G HN 0.548 nan 8.290 nan 0.000 0.521 38 T N -2.314 112.281 114.554 0.068 0.000 2.888 38 T HA 0.797 5.149 4.350 0.003 0.000 0.284 38 T C -0.422 174.318 174.700 0.066 0.000 1.017 38 T CA 0.253 62.398 62.100 0.075 0.000 1.022 38 T CB 2.522 71.439 68.868 0.082 0.000 1.013 38 T HN 1.313 nan 8.240 nan 0.000 0.465 42 N N 2.804 121.511 118.700 0.013 0.000 2.546 42 N HA 0.376 5.118 4.740 0.003 0.000 0.238 42 N C -0.961 174.575 175.510 0.043 0.000 0.984 42 N CA -0.167 52.897 53.050 0.024 0.000 0.935 42 N CB 0.684 39.169 38.487 -0.002 0.000 1.122 42 N HN 0.366 nan 8.380 nan 0.000 0.510 43 I N 1.565 122.190 120.570 0.091 0.000 2.315 43 I HA 0.216 4.388 4.170 0.003 0.000 0.291 43 I C 0.437 176.622 176.117 0.115 0.000 1.006 43 I CA -0.717 60.664 61.300 0.136 0.000 1.265 43 I CB 0.932 39.087 38.000 0.258 0.000 1.387 43 I HN 0.051 nan 8.210 nan 0.000 0.475 44 K N 5.996 126.453 120.400 0.094 0.000 2.206 44 K HA 0.440 4.762 4.320 0.003 0.000 0.264 44 K C -1.086 175.591 176.600 0.128 0.000 0.967 44 K CA -0.522 55.807 56.287 0.070 0.000 0.844 44 K CB 1.565 34.081 32.500 0.026 0.000 1.099 44 K HN 0.373 nan 8.250 nan 0.000 0.441 45 V N 5.548 125.544 119.914 0.138 0.000 2.356 45 V HA 0.058 4.180 4.120 0.003 0.000 0.258 45 V C 1.254 177.419 176.094 0.118 0.000 1.065 45 V CA 0.249 62.652 62.300 0.172 0.000 0.935 45 V CB 0.082 32.008 31.823 0.172 0.000 1.061 45 V HN 1.073 nan 8.190 nan 0.000 0.484 46 T N 1.364 115.992 114.554 0.123 0.000 3.023 46 T HA 0.047 4.399 4.350 0.003 0.000 0.266 46 T C 0.605 175.360 174.700 0.091 0.000 1.093 46 T CA 0.459 62.615 62.100 0.092 0.000 1.129 46 T CB 0.283 69.206 68.868 0.092 0.000 0.899 46 T HN 0.503 nan 8.240 nan 0.000 0.491 47 K N -0.494 119.973 120.400 0.112 0.000 2.525 47 K HA 0.483 4.805 4.320 0.003 0.000 0.254 47 K C 0.332 177.017 176.600 0.140 0.000 0.934 47 K CA -0.127 56.221 56.287 0.101 0.000 0.802 47 K CB 1.305 33.850 32.500 0.076 0.000 1.295 47 K HN 0.182 nan 8.250 nan 0.000 0.433 48 G N 1.590 110.476 108.800 0.143 0.000 2.143 48 G HA2 -0.200 3.762 3.960 0.003 0.000 0.249 48 G HA3 -0.200 3.762 3.960 0.003 0.000 0.249 48 G C 0.174 175.232 174.900 0.262 0.000 0.981 48 G CA -0.005 45.239 45.100 0.239 0.000 0.665 48 G HN 0.883 nan 8.290 nan 0.000 0.528 49 G N -0.229 108.651 108.800 0.133 0.000 2.434 49 G HA2 0.715 4.677 3.960 0.003 0.000 0.330 49 G HA3 0.715 4.677 3.960 0.003 0.000 0.330 49 G C -1.974 172.939 174.900 0.022 0.000 1.155 49 G CA -1.033 44.097 45.100 0.051 0.000 0.917 49 G HN 0.198 nan 8.290 nan 0.000 0.493 50 P HA 0.232 nan 4.420 nan 0.000 0.271 50 P C -0.059 177.144 177.300 -0.161 0.000 1.216 50 P CA -0.356 62.704 63.100 -0.067 0.000 0.776 50 P CB 0.768 32.427 31.700 -0.069 0.000 0.881 51 L N 4.850 125.897 121.223 -0.294 0.000 2.439 51 L HA 0.167 4.509 4.340 0.003 0.000 0.269 51 L C -1.087 175.398 176.870 -0.641 0.000 1.179 51 L CA -1.288 53.143 54.840 -0.682 0.000 0.828 51 L CB 0.196 41.548 42.059 -1.177 0.000 1.106 51 L HN 0.377 nan 8.230 nan 0.000 0.467 52 P HA 0.014 nan 4.420 nan 0.000 0.256 52 P C -0.761 176.437 177.300 -0.170 0.000 1.335 52 P CA 0.434 63.330 63.100 -0.341 0.000 0.808 52 P CB -0.266 31.274 31.700 -0.266 0.000 1.305 53 F N -3.683 116.128 119.950 -0.232 0.000 2.711 53 F HA 0.603 5.132 4.527 0.003 0.000 0.313 53 F C -0.360 175.325 175.800 -0.193 0.000 1.141 53 F CA -1.967 55.895 58.000 -0.229 0.000 0.941 53 F CB 0.370 39.170 39.000 -0.334 0.000 1.349 53 F HN -0.399 nan 8.300 nan 0.000 0.464 54 S N 1.010 116.775 115.700 0.109 0.000 2.533 54 S HA 0.110 4.582 4.470 0.003 0.000 0.282 54 S C 0.628 175.269 174.600 0.069 0.000 1.304 54 S CA -0.378 57.846 58.200 0.040 0.000 1.063 54 S CB -0.158 63.034 63.200 -0.013 0.000 0.881 54 S HN 0.667 nan 8.310 nan 0.000 0.493 55 F N 4.286 124.122 119.950 -0.189 0.000 2.408 55 F HA -0.060 4.469 4.527 0.003 0.000 0.300 55 F C 1.615 177.317 175.800 -0.163 0.000 1.090 55 F CA 1.425 59.218 58.000 -0.346 0.000 1.427 55 F CB -0.115 38.317 39.000 -0.947 0.000 1.070 55 F HN 0.651 nan 8.300 nan 0.000 0.549 56 D N 1.046 121.428 120.400 -0.029 0.000 2.172 56 D HA -0.252 4.390 4.640 0.003 0.000 0.196 56 D C 2.311 178.740 176.300 0.214 0.000 0.999 56 D CA 2.043 56.065 54.000 0.036 0.000 0.856 56 D CB -0.583 40.104 40.800 -0.189 0.000 0.934 56 D HN 0.592 nan 8.370 nan 0.000 0.453 57 I N -2.225 118.396 120.570 0.085 0.000 2.756 57 I HA -0.109 4.063 4.170 0.003 0.000 0.262 57 I C 1.864 178.021 176.117 0.067 0.000 1.225 57 I CA 0.841 62.270 61.300 0.215 0.000 1.472 57 I CB -0.266 37.722 38.000 -0.021 0.000 1.094 57 I HN -0.081 nan 8.210 nan 0.000 0.454 58 L N 0.430 121.508 121.223 -0.242 0.000 2.354 58 L HA 0.025 4.367 4.340 0.003 0.000 0.212 58 L C 2.524 179.208 176.870 -0.311 0.000 1.091 58 L CA 0.528 55.149 54.840 -0.365 0.000 0.828 58 L CB -0.766 40.828 42.059 -0.775 0.000 0.973 58 L HN 0.183 nan 8.230 nan 0.000 0.461 59 T N 1.405 115.791 114.554 -0.281 0.000 2.620 59 T HA -0.140 4.212 4.350 0.003 0.000 0.267 59 T C -0.538 174.149 174.700 -0.022 0.000 1.044 59 T CA 2.048 64.131 62.100 -0.028 0.000 1.161 59 T CB -1.111 67.894 68.868 0.229 0.000 0.862 59 T HN 0.294 nan 8.240 nan 0.000 0.438 60 P HA 0.035 nan 4.420 nan 0.000 0.234 60 P C 0.674 177.925 177.300 -0.081 0.000 1.167 60 P CA 0.786 63.760 63.100 -0.211 0.000 0.763 60 P CB -0.059 31.382 31.700 -0.432 0.000 0.835 61 N N -0.895 117.833 118.700 0.047 0.000 2.392 61 N HA 0.013 4.755 4.740 0.003 0.000 0.177 61 N C 0.897 176.543 175.510 0.226 0.000 1.066 61 N CA 0.167 53.358 53.050 0.236 0.000 0.895 61 N CB -0.133 38.469 38.487 0.191 0.000 0.988 61 N HN 0.201 nan 8.380 nan 0.000 0.457 67 V N 0.223 119.977 119.914 -0.266 0.000 3.444 67 V HA 0.345 4.468 4.120 0.003 0.000 0.271 67 V C 2.063 177.859 176.094 -0.496 0.000 1.188 67 V CA 1.477 63.422 62.300 -0.592 0.000 1.168 67 V CB -0.801 30.208 31.823 -1.357 0.000 0.810 67 V HN 0.706 nan 8.190 nan 0.000 0.500 68 A N 0.381 123.213 122.820 0.019 0.000 2.167 68 A HA 0.376 4.698 4.320 0.003 0.000 0.214 68 A C 1.179 178.846 177.584 0.138 0.000 1.151 68 A CA 0.489 52.676 52.037 0.249 0.000 0.735 68 A CB -0.422 18.981 19.000 0.673 0.000 0.802 68 A HN 0.600 nan 8.150 nan 0.000 0.467 69 I N 1.386 122.007 120.570 0.085 0.000 2.310 69 I HA 0.296 4.468 4.170 0.003 0.000 0.287 69 I C -0.764 175.381 176.117 0.047 0.000 1.073 69 I CA 0.137 61.472 61.300 0.059 0.000 1.216 69 I CB 0.984 39.034 38.000 0.082 0.000 1.415 69 I HN -0.051 nan 8.210 nan 0.000 0.480 70 T N 4.260 118.853 114.554 0.066 0.000 3.012 70 T HA 0.173 4.525 4.350 0.003 0.000 0.330 70 T C -0.606 174.158 174.700 0.107 0.000 1.321 70 T CA -0.878 61.268 62.100 0.078 0.000 1.067 70 T CB 2.303 71.239 68.868 0.112 0.000 1.235 70 T HN 0.382 nan 8.240 nan 0.000 0.479 71 K N 2.626 123.050 120.400 0.039 0.000 2.250 71 K HA 0.266 4.588 4.320 0.003 0.000 0.285 71 K C -1.152 175.448 176.600 -0.000 0.000 1.097 71 K CA -0.336 55.987 56.287 0.061 0.000 0.913 71 K CB 0.128 32.646 32.500 0.031 0.000 1.179 71 K HN 0.550 nan 8.250 nan 0.000 0.462 72 Y N 3.268 123.574 120.300 0.009 0.000 2.504 72 Y HA 0.027 4.579 4.550 0.003 0.000 0.351 72 Y C 0.958 176.837 175.900 -0.035 0.000 0.988 72 Y CA 0.185 58.264 58.100 -0.034 0.000 1.239 72 Y CB 0.794 39.232 38.460 -0.037 0.000 1.128 72 Y HN 0.604 nan 8.280 nan 0.000 0.525 73 T N -1.229 113.281 114.554 -0.074 0.000 2.884 73 T HA 0.353 4.705 4.350 0.003 0.000 0.277 73 T C 0.711 175.377 174.700 -0.056 0.000 0.976 73 T CA -0.277 61.801 62.100 -0.037 0.000 0.956 73 T CB 1.144 69.980 68.868 -0.054 0.000 1.113 73 T HN 0.568 nan 8.240 nan 0.000 0.554 74 S N -0.501 115.202 115.700 0.005 0.000 3.473 74 S HA -0.143 4.329 4.470 0.003 0.000 0.339 74 S C 1.381 176.033 174.600 0.087 0.000 1.148 74 S CA 1.381 59.619 58.200 0.064 0.000 0.969 74 S CB -2.105 61.155 63.200 0.101 0.000 0.936 74 S HN 2.311 nan 8.310 nan 0.000 0.530 75 G N -0.041 108.795 108.800 0.061 0.000 2.155 75 G HA2 -0.329 3.633 3.960 0.003 0.000 0.257 75 G HA3 -0.329 3.633 3.960 0.003 0.000 0.257 75 G C 0.076 175.006 174.900 0.051 0.000 0.983 75 G CA 0.318 45.459 45.100 0.069 0.000 0.676 75 G HN 0.799 nan 8.290 nan 0.000 0.528 76 I N 2.996 123.562 120.570 -0.005 0.000 2.587 76 I HA 0.161 4.333 4.170 0.003 0.000 0.284 76 I C -1.161 174.942 176.117 -0.024 0.000 1.134 76 I CA -1.661 59.597 61.300 -0.070 0.000 1.410 76 I CB 0.513 38.325 38.000 -0.314 0.000 1.392 76 I HN -0.033 nan 8.210 nan 0.000 0.545 77 P HA -0.090 nan 4.420 nan 0.000 0.264 77 P C -0.685 176.385 177.300 -0.384 0.000 1.183 77 P CA 0.074 63.086 63.100 -0.148 0.000 0.763 77 P CB 0.600 32.247 31.700 -0.089 0.000 0.807 78 D N 2.331 122.431 120.400 -0.500 0.000 2.456 78 D HA 0.027 4.669 4.640 0.003 0.000 0.219 78 D C 0.909 176.885 176.300 -0.540 0.000 1.126 78 D CA -0.614 52.861 54.000 -0.875 0.000 0.890 78 D CB -0.109 40.301 40.800 -0.650 0.000 1.025 78 D HN 0.328 nan 8.370 nan 0.000 0.511 79 Y N 3.617 123.462 120.300 -0.758 0.000 2.207 79 Y HA -0.277 4.275 4.550 0.003 0.000 0.287 79 Y C 1.172 176.547 175.900 -0.875 0.000 1.156 79 Y CA 1.758 59.381 58.100 -0.794 0.000 1.182 79 Y CB 0.004 37.866 38.460 -0.997 0.000 0.979 79 Y HN 0.356 nan 8.280 nan 0.000 0.521 80 F N 0.025 119.685 119.950 -0.484 0.000 2.098 80 F HA -0.093 4.436 4.527 0.003 0.000 0.294 80 F C 2.280 177.806 175.800 -0.456 0.000 1.107 80 F CA 1.391 59.004 58.000 -0.644 0.000 1.234 80 F CB -0.540 38.102 39.000 -0.597 0.000 1.002 80 F HN -0.228 nan 8.300 nan 0.000 0.472 81 K N 0.232 120.580 120.400 -0.087 0.000 2.148 81 K HA -0.168 4.154 4.320 0.003 0.000 0.204 81 K C 1.929 178.511 176.600 -0.030 0.000 1.050 81 K CA 1.195 57.518 56.287 0.060 0.000 0.942 81 K CB -0.331 32.196 32.500 0.046 0.000 0.724 81 K HN 0.402 nan 8.250 nan 0.000 0.446 82 Q N 0.099 119.788 119.800 -0.185 0.000 2.291 82 Q HA -0.046 4.296 4.340 0.003 0.000 0.205 82 Q C 1.705 177.571 176.000 -0.223 0.000 0.970 82 Q CA 0.905 56.605 55.803 -0.172 0.000 0.876 82 Q CB 0.157 28.761 28.738 -0.223 0.000 0.935 82 Q HN 0.164 nan 8.270 nan 0.000 0.455 83 S N 0.057 115.521 115.700 -0.393 0.000 2.515 83 S HA 0.018 4.490 4.470 0.003 0.000 0.231 83 S C 0.246 174.673 174.600 -0.287 0.000 0.987 83 S CA 0.321 58.284 58.200 -0.395 0.000 0.936 83 S CB -0.003 62.934 63.200 -0.439 0.000 0.766 83 S HN 0.190 nan 8.310 nan 0.000 0.528 84 F N 2.145 122.127 119.950 0.054 0.000 2.382 84 F HA 0.252 4.781 4.527 0.003 0.000 0.331 84 F C -0.950 174.866 175.800 0.027 0.000 1.121 84 F CA -2.237 55.796 58.000 0.055 0.000 1.183 84 F CB 0.436 39.478 39.000 0.070 0.000 1.207 84 F HN -0.075 nan 8.300 nan 0.000 0.555 85 P HA -0.056 nan 4.420 nan 0.000 0.233 85 P C 0.601 178.038 177.300 0.228 0.000 1.167 85 P CA 0.943 64.198 63.100 0.258 0.000 0.770 85 P CB 0.249 32.027 31.700 0.130 0.000 0.837 86 E N 0.548 120.829 120.200 0.134 0.000 2.085 86 E HA 0.074 4.426 4.350 0.003 0.000 0.194 86 E C 1.449 178.100 176.600 0.085 0.000 0.994 86 E CA 1.564 58.010 56.400 0.077 0.000 0.801 86 E CB -0.824 28.889 29.700 0.021 0.000 0.743 86 E HN 0.378 nan 8.360 nan 0.000 0.453 87 G N -0.871 107.963 108.800 0.057 0.000 2.587 87 G HA2 -0.004 3.958 3.960 0.003 0.000 0.212 87 G HA3 -0.004 3.958 3.960 0.003 0.000 0.212 87 G C -0.467 174.434 174.900 0.002 0.000 1.327 87 G CA -0.452 44.633 45.100 -0.025 0.000 0.898 87 G HN 0.440 nan 8.290 nan 0.000 0.551 88 F N -2.786 117.179 119.950 0.024 0.000 2.817 88 F HA 0.874 5.403 4.527 0.003 0.000 0.317 88 F C -0.080 175.813 175.800 0.155 0.000 1.168 88 F CA -0.215 57.825 58.000 0.066 0.000 0.911 88 F CB 1.154 40.198 39.000 0.074 0.000 1.337 88 F HN 1.455 nan 8.300 nan 0.000 0.464 89 T N -1.518 113.302 114.554 0.443 0.000 2.901 89 T HA 0.801 5.153 4.350 0.003 0.000 0.293 89 T C -1.633 173.390 174.700 0.538 0.000 1.084 89 T CA -0.611 61.662 62.100 0.288 0.000 1.008 89 T CB 2.494 71.427 68.868 0.107 0.000 1.170 89 T HN 1.420 nan 8.240 nan 0.000 0.509 90 W N 0.642 122.084 121.300 0.236 0.000 3.167 90 W HA 0.704 5.366 4.660 0.004 0.000 0.324 90 W C -1.456 175.065 176.519 0.002 0.000 1.230 90 W CA -0.971 56.453 57.345 0.131 0.000 1.184 90 W CB 1.032 30.608 29.460 0.194 0.000 1.414 90 W HN 1.054 nan 8.180 nan 0.000 0.551 91 E N 2.208 122.557 120.200 0.248 0.000 2.317 91 E HA 0.801 5.153 4.350 0.003 0.000 0.270 91 E C -1.428 175.266 176.600 0.156 0.000 0.885 91 E CA -1.140 55.327 56.400 0.112 0.000 0.760 91 E CB 3.662 33.378 29.700 0.026 0.000 1.227 91 E HN 0.565 nan 8.360 nan 0.000 0.434 92 R N 1.098 121.687 120.500 0.148 0.000 2.663 92 R HA 0.398 4.740 4.340 0.003 0.000 0.267 92 R C -1.678 174.666 176.300 0.072 0.000 1.038 92 R CA -0.394 55.765 56.100 0.098 0.000 0.886 92 R CB 2.607 33.015 30.300 0.181 0.000 1.249 92 R HN 0.664 nan 8.270 nan 0.000 0.463 93 T N 1.803 116.371 114.554 0.023 0.000 2.848 93 T HA 0.410 4.762 4.350 0.003 0.000 0.285 93 T C -1.124 173.576 174.700 -0.000 0.000 0.995 93 T CA -0.362 61.767 62.100 0.049 0.000 0.970 93 T CB 1.815 70.719 68.868 0.061 0.000 0.976 93 T HN 0.478 nan 8.240 nan 0.000 0.441 94 T N 3.452 118.027 114.554 0.036 0.000 2.779 94 T HA 0.584 4.936 4.350 0.003 0.000 0.280 94 T C -0.409 174.230 174.700 -0.102 0.000 0.987 94 T CA -0.463 61.600 62.100 -0.061 0.000 0.966 94 T CB 0.411 69.267 68.868 -0.019 0.000 0.933 94 T HN 0.308 nan 8.240 nan 0.000 0.442 95 I N 3.764 124.190 120.570 -0.241 0.000 2.355 95 I HA 0.350 4.522 4.170 0.003 0.000 0.288 95 I C -0.559 175.337 176.117 -0.368 0.000 0.999 95 I CA -0.668 60.398 61.300 -0.390 0.000 1.163 95 I CB 0.540 38.357 38.000 -0.305 0.000 1.316 95 I HN 0.541 nan 8.210 nan 0.000 0.454 96 Y N 3.888 123.979 120.300 -0.347 0.000 2.301 96 Y HA 0.147 4.699 4.550 0.003 0.000 0.325 96 Y C 1.715 177.506 175.900 -0.183 0.000 1.203 96 Y CA -0.406 57.581 58.100 -0.189 0.000 1.255 96 Y CB 0.911 39.251 38.460 -0.201 0.000 1.232 96 Y HN 0.693 nan 8.280 nan 0.000 0.501 97 E N -0.260 119.969 120.200 0.048 0.000 2.265 97 E HA -0.197 4.155 4.350 0.003 0.000 0.196 97 E C 0.062 176.669 176.600 0.011 0.000 0.996 97 E CA 1.478 57.889 56.400 0.017 0.000 0.832 97 E CB -0.171 29.551 29.700 0.038 0.000 0.756 97 E HN 0.713 nan 8.360 nan 0.000 0.491 98 D N -0.337 120.076 120.400 0.022 0.000 2.491 98 D HA 0.162 4.805 4.640 0.003 0.000 0.228 98 D C 1.117 177.386 176.300 -0.052 0.000 1.183 98 D CA 0.110 54.106 54.000 -0.006 0.000 0.827 98 D CB 0.398 41.202 40.800 0.008 0.000 0.989 98 D HN 0.316 nan 8.370 nan 0.000 0.494 99 G N -0.775 107.972 108.800 -0.088 0.000 2.175 99 G HA2 -0.148 3.814 3.960 0.003 0.000 0.244 99 G HA3 -0.148 3.814 3.960 0.003 0.000 0.244 99 G C 0.483 175.274 174.900 -0.181 0.000 0.982 99 G CA -0.029 45.018 45.100 -0.089 0.000 0.641 99 G HN 0.834 nan 8.290 nan 0.000 0.527 100 A N -0.401 122.186 122.820 -0.389 0.000 2.340 100 A HA 0.781 5.103 4.320 0.003 0.000 0.268 100 A C -0.525 176.714 177.584 -0.575 0.000 1.100 100 A CA -0.081 51.526 52.037 -0.718 0.000 0.803 100 A CB 0.554 18.460 19.000 -1.822 0.000 1.043 100 A HN 0.778 nan 8.150 nan 0.000 0.488 101 Y N -0.097 120.014 120.300 -0.315 0.000 2.442 101 Y HA 0.611 5.164 4.550 0.004 0.000 0.344 101 Y C -0.389 175.556 175.900 0.076 0.000 0.976 101 Y CA -0.551 57.524 58.100 -0.042 0.000 1.040 101 Y CB 2.292 40.737 38.460 -0.025 0.000 1.228 101 Y HN 0.658 nan 8.280 nan 0.000 0.451 102 L N 2.669 124.081 121.223 0.315 0.000 2.441 102 L HA 0.656 4.998 4.340 0.003 0.000 0.270 102 L C -1.168 175.835 176.870 0.222 0.000 0.973 102 L CA -0.133 54.897 54.840 0.317 0.000 0.842 102 L CB 1.614 43.928 42.059 0.425 0.000 1.239 102 L HN 0.652 nan 8.230 nan 0.000 0.406 103 T N 2.254 116.910 114.554 0.170 0.000 2.823 103 T HA 0.619 4.971 4.350 0.003 0.000 0.279 103 T C -0.543 174.207 174.700 0.083 0.000 0.998 103 T CA -0.352 61.816 62.100 0.113 0.000 0.994 103 T CB 1.629 70.544 68.868 0.078 0.000 0.960 103 T HN 0.562 nan 8.240 nan 0.000 0.448 104 T N 2.950 117.544 114.554 0.067 0.000 2.876 104 T HA 0.600 4.952 4.350 0.003 0.000 0.289 104 T C -0.912 173.717 174.700 -0.118 0.000 1.014 104 T CA -0.836 61.259 62.100 -0.008 0.000 0.986 104 T CB 1.936 70.834 68.868 0.051 0.000 1.021 104 T HN 0.479 nan 8.240 nan 0.000 0.458 105 Q N 2.159 121.828 119.800 -0.218 0.000 2.321 105 Q HA 0.559 4.901 4.340 0.003 0.000 0.270 105 Q C -1.374 174.356 176.000 -0.450 0.000 1.032 105 Q CA -0.592 55.050 55.803 -0.268 0.000 0.784 105 Q CB 1.591 30.242 28.738 -0.144 0.000 1.264 105 Q HN 0.542 nan 8.270 nan 0.000 0.448 106 Q N 2.461 121.856 119.800 -0.675 0.000 2.389 106 Q HA 0.460 4.802 4.340 0.003 0.000 0.277 106 Q C -1.601 174.124 176.000 -0.459 0.000 1.082 106 Q CA -0.576 54.765 55.803 -0.770 0.000 0.810 106 Q CB 2.271 29.991 28.738 -1.696 0.000 1.374 106 Q HN 0.782 nan 8.270 nan 0.000 0.422 107 E N 0.950 120.998 120.200 -0.254 0.000 2.210 107 E HA 0.502 4.854 4.350 0.003 0.000 0.266 107 E C -1.657 174.900 176.600 -0.073 0.000 0.883 107 E CA -0.228 56.096 56.400 -0.126 0.000 0.761 107 E CB 1.816 31.476 29.700 -0.068 0.000 1.156 107 E HN 0.424 nan 8.360 nan 0.000 0.412 108 T N 5.121 119.576 114.554 -0.165 0.000 2.812 108 T HA 0.517 4.869 4.350 0.003 0.000 0.282 108 T C -0.998 173.630 174.700 -0.120 0.000 0.990 108 T CA -0.909 61.106 62.100 -0.143 0.000 0.960 108 T CB 0.663 69.151 68.868 -0.633 0.000 0.948 108 T HN 0.497 nan 8.240 nan 0.000 0.438 109 K N 2.666 123.098 120.400 0.053 0.000 2.443 109 K HA 0.677 4.999 4.320 0.003 0.000 0.251 109 K C -1.438 175.203 176.600 0.067 0.000 0.972 109 K CA -1.110 55.226 56.287 0.083 0.000 0.833 109 K CB 2.122 34.647 32.500 0.042 0.000 1.317 109 K HN 0.389 nan 8.250 nan 0.000 0.441 110 L N 2.412 123.656 121.223 0.037 0.000 2.316 110 L HA 0.320 4.662 4.340 0.003 0.000 0.280 110 L C -1.421 175.398 176.870 -0.084 0.000 1.006 110 L CA -0.650 54.100 54.840 -0.150 0.000 0.836 110 L CB 1.293 43.080 42.059 -0.454 0.000 1.221 110 L HN 0.726 nan 8.230 nan 0.000 0.418 111 D N 4.612 124.964 120.400 -0.079 0.000 2.472 111 D HA 0.477 5.119 4.640 0.003 0.000 0.234 111 D C 0.782 177.046 176.300 -0.060 0.000 1.088 111 D CA 0.563 54.533 54.000 -0.049 0.000 0.882 111 D CB 1.655 42.438 40.800 -0.029 0.000 1.037 111 D HN 0.812 nan 8.370 nan 0.000 0.520 112 G N 4.037 112.804 108.800 -0.055 0.000 2.565 112 G HA2 -0.377 3.585 3.960 0.003 0.000 0.295 112 G HA3 -0.377 3.585 3.960 0.003 0.000 0.295 112 G C 0.749 175.605 174.900 -0.073 0.000 1.165 112 G CA 0.465 45.534 45.100 -0.051 0.000 0.977 112 G HN 0.554 nan 8.290 nan 0.000 0.546 113 N N 0.471 119.133 118.700 -0.063 0.000 2.268 113 N HA 0.296 5.038 4.740 0.003 0.000 0.204 113 N C 0.134 175.591 175.510 -0.088 0.000 1.124 113 N CA 0.798 53.806 53.050 -0.069 0.000 0.838 113 N CB -0.074 38.387 38.487 -0.043 0.000 0.994 113 N HN 0.853 nan 8.380 nan 0.000 0.489 114 C N 1.137 120.375 119.300 -0.102 0.000 2.369 114 C HA 0.549 5.011 4.460 0.003 0.000 0.322 114 C C -0.212 174.682 174.990 -0.160 0.000 1.258 114 C CA -1.179 57.766 59.018 -0.121 0.000 1.487 114 C CB -0.547 27.137 27.740 -0.094 0.000 2.165 114 C HN 0.408 nan 8.230 nan 0.000 0.483 115 L N 6.290 127.386 121.223 -0.211 0.000 2.319 115 L HA 0.489 4.831 4.340 0.003 0.000 0.280 115 L C -0.260 176.371 176.870 -0.399 0.000 1.099 115 L CA -0.141 54.545 54.840 -0.256 0.000 0.828 115 L CB 1.156 43.075 42.059 -0.233 0.000 1.150 115 L HN 0.412 nan 8.230 nan 0.000 0.442 116 V N 4.344 124.122 119.914 -0.226 0.000 2.409 116 V HA 0.361 4.483 4.120 0.003 0.000 0.291 116 V C -0.584 175.542 176.094 0.054 0.000 1.020 116 V CA -0.589 61.631 62.300 -0.134 0.000 0.848 116 V CB 1.105 32.939 31.823 0.018 0.000 0.990 116 V HN 0.440 nan 8.190 nan 0.000 0.430 117 Y N 3.241 123.590 120.300 0.083 0.000 2.352 117 Y HA 0.503 5.055 4.550 0.003 0.000 0.339 117 Y C 0.507 176.476 175.900 0.116 0.000 0.992 117 Y CA -0.981 57.162 58.100 0.072 0.000 1.100 117 Y CB 1.754 40.264 38.460 0.085 0.000 1.192 117 Y HN 0.519 nan 8.280 nan 0.000 0.458 118 N N 4.967 123.793 118.700 0.209 0.000 2.442 118 N HA 0.479 5.221 4.740 0.003 0.000 0.274 118 N C -1.311 174.209 175.510 0.018 0.000 1.002 118 N CA -0.344 52.788 53.050 0.137 0.000 0.910 118 N CB 2.105 40.628 38.487 0.060 0.000 1.244 118 N HN 0.583 nan 8.380 nan 0.000 0.492 119 I N 1.765 122.354 120.570 0.032 0.000 2.509 119 I HA 0.381 4.553 4.170 0.003 0.000 0.293 119 I C -0.205 175.887 176.117 -0.042 0.000 1.020 119 I CA -0.780 60.484 61.300 -0.059 0.000 1.088 119 I CB 1.731 39.723 38.000 -0.014 0.000 1.267 119 I HN -0.025 nan 8.210 nan 0.000 0.430 120 K N 6.667 127.013 120.400 -0.090 0.000 2.345 120 K HA 0.702 5.024 4.320 0.003 0.000 0.255 120 K C -1.065 175.505 176.600 -0.051 0.000 0.934 120 K CA -0.499 55.749 56.287 -0.065 0.000 0.801 120 K CB 2.666 35.126 32.500 -0.067 0.000 1.137 120 K HN 0.533 nan 8.250 nan 0.000 0.424 121 I N 3.176 123.728 120.570 -0.030 0.000 2.647 121 I HA 0.432 4.604 4.170 0.003 0.000 0.295 121 I C -0.863 175.271 176.117 0.027 0.000 1.078 121 I CA -0.921 60.396 61.300 0.028 0.000 1.048 121 I CB 2.003 40.076 38.000 0.122 0.000 1.239 121 I HN 0.244 nan 8.210 nan 0.000 0.421 122 L N 4.818 126.083 121.223 0.071 0.000 2.441 122 L HA 0.668 5.010 4.340 0.003 0.000 0.270 122 L C -0.243 176.715 176.870 0.146 0.000 0.973 122 L CA -0.436 54.454 54.840 0.084 0.000 0.842 122 L CB 2.022 44.113 42.059 0.054 0.000 1.239 122 L HN 0.701 nan 8.230 nan 0.000 0.406 123 G N 1.671 110.581 108.800 0.182 0.000 2.495 123 G HA2 0.709 4.671 3.960 0.003 0.000 0.318 123 G HA3 0.709 4.671 3.960 0.003 0.000 0.318 123 G C -0.866 174.209 174.900 0.291 0.000 1.257 123 G CA -0.518 44.760 45.100 0.296 0.000 0.962 123 G HN 0.803 nan 8.290 nan 0.000 0.483 124 C N -0.292 119.190 119.300 0.303 0.000 3.291 124 C HA 0.714 5.176 4.460 0.003 0.000 0.316 124 C C 0.593 175.648 174.990 0.108 0.000 1.391 124 C CA -0.950 58.194 59.018 0.210 0.000 1.394 124 C CB 0.609 28.422 27.740 0.121 0.000 1.744 124 C HN 1.034 nan 8.230 nan 0.000 0.461 125 N N -0.927 117.835 118.700 0.102 0.000 2.741 125 N HA -0.183 4.559 4.740 0.003 0.000 0.250 125 N C -1.019 174.456 175.510 -0.058 0.000 1.115 125 N CA 0.708 53.778 53.050 0.034 0.000 0.724 125 N CB -1.164 37.353 38.487 0.049 0.000 1.090 125 N HN 0.694 nan 8.380 nan 0.000 0.558 126 F N 1.974 121.908 119.950 -0.028 0.000 2.472 126 F HA 0.220 4.749 4.527 0.003 0.000 0.364 126 F C -1.354 174.419 175.800 -0.045 0.000 1.090 126 F CA -1.767 56.182 58.000 -0.085 0.000 1.188 126 F CB 0.350 39.250 39.000 -0.167 0.000 1.105 126 F HN -0.096 nan 8.300 nan 0.000 0.536 127 P HA -0.002 nan 4.420 nan 0.000 0.267 127 P C -2.024 175.324 177.300 0.079 0.000 1.205 127 P CA -1.116 62.024 63.100 0.066 0.000 0.765 127 P CB 0.564 32.285 31.700 0.035 0.000 0.828 128 P HA -0.142 nan 4.420 nan 0.000 0.219 128 P C 0.552 177.877 177.300 0.041 0.000 1.146 128 P CA 1.486 64.620 63.100 0.056 0.000 0.808 128 P CB 0.104 31.834 31.700 0.050 0.000 0.779 129 N N -0.570 118.151 118.700 0.034 0.000 2.235 129 N HA 0.146 4.888 4.740 0.003 0.000 0.209 129 N C 1.027 176.550 175.510 0.022 0.000 1.122 129 N CA -0.402 52.662 53.050 0.024 0.000 0.845 129 N CB 0.382 38.881 38.487 0.020 0.000 1.004 129 N HN 0.111 nan 8.380 nan 0.000 0.499 130 G N 1.705 110.524 108.800 0.031 0.000 2.599 130 G HA2 0.100 4.062 3.960 0.003 0.000 0.264 130 G HA3 0.100 4.062 3.960 0.003 0.000 0.264 130 G C -1.194 173.716 174.900 0.017 0.000 1.200 130 G CA -0.875 44.242 45.100 0.028 0.000 0.896 130 G HN -0.078 nan 8.290 nan 0.000 0.536 131 P HA -0.093 nan 4.420 nan 0.000 0.218 131 P C 1.197 178.481 177.300 -0.027 0.000 1.148 131 P CA 0.507 63.597 63.100 -0.015 0.000 0.822 131 P CB 0.052 31.737 31.700 -0.025 0.000 0.784 135 K N 1.037 121.428 120.400 -0.015 0.000 3.150 135 K HA -0.228 4.094 4.320 0.003 0.000 0.267 135 K C 0.368 176.951 176.600 -0.027 0.000 1.028 135 K CA 1.056 57.330 56.287 -0.021 0.000 0.753 135 K CB -0.966 31.522 32.500 -0.020 0.000 1.288 135 K HN 0.209 nan 8.250 nan 0.000 0.473 136 K N 0.015 120.393 120.400 -0.036 0.000 2.367 136 K HA -0.008 4.314 4.320 0.003 0.000 0.194 136 K C 0.867 177.428 176.600 -0.065 0.000 1.027 136 K CA 0.726 56.987 56.287 -0.043 0.000 1.075 136 K CB 0.456 32.933 32.500 -0.038 0.000 0.845 136 K HN 0.467 nan 8.250 nan 0.000 0.529 137 T N -0.801 113.704 114.554 -0.082 0.000 2.899 137 T HA 0.076 4.428 4.350 0.003 0.000 0.295 137 T C 0.276 174.912 174.700 -0.106 0.000 1.033 137 T CA -0.613 61.411 62.100 -0.127 0.000 1.084 137 T CB 1.577 70.329 68.868 -0.193 0.000 0.979 137 T HN 0.056 nan 8.240 nan 0.000 0.532 138 Q N 0.832 120.558 119.800 -0.123 0.000 2.506 138 Q HA 0.460 4.802 4.340 0.003 0.000 0.380 138 Q C 0.319 176.276 176.000 -0.070 0.000 0.867 138 Q CA -0.105 55.655 55.803 -0.073 0.000 1.093 138 Q CB -0.388 28.317 28.738 -0.055 0.000 1.388 138 Q HN 1.367 nan 8.270 nan 0.000 0.400 139 G N 0.421 109.142 108.800 -0.131 0.000 2.712 139 G HA2 -0.252 3.710 3.960 0.003 0.000 0.683 139 G HA3 -0.252 3.710 3.960 0.003 0.000 0.683 139 G C -1.244 173.540 174.900 -0.193 0.000 1.320 139 G CA -0.648 44.392 45.100 -0.100 0.000 0.847 139 G HN 0.302 nan 8.290 nan 0.000 0.553 140 W N 0.067 121.421 121.300 0.090 0.000 2.516 140 W HA 0.650 5.312 4.660 0.003 0.000 0.343 140 W C 0.508 177.083 176.519 0.094 0.000 1.094 140 W CA -0.421 56.981 57.345 0.094 0.000 1.250 140 W CB 1.373 30.879 29.460 0.077 0.000 1.308 140 W HN 0.805 nan 8.180 nan 0.000 0.588 141 E N 3.347 123.774 120.200 0.377 0.000 2.345 141 E HA 0.292 4.644 4.350 0.003 0.000 0.259 141 E C -1.959 174.768 176.600 0.212 0.000 1.117 141 E CA -1.708 54.836 56.400 0.241 0.000 0.913 141 E CB 0.365 30.176 29.700 0.185 0.000 1.057 141 E HN -0.016 nan 8.360 nan 0.000 0.432 142 P HA 0.060 nan 4.420 nan 0.000 0.271 142 P C -0.571 176.774 177.300 0.074 0.000 1.233 142 P CA -0.339 62.820 63.100 0.099 0.000 0.789 142 P CB 0.359 32.096 31.700 0.063 0.000 0.951 143 C N -0.826 118.506 119.300 0.053 0.000 3.171 143 C HA 0.719 5.181 4.460 0.003 0.000 0.308 143 C C -0.502 174.496 174.990 0.013 0.000 1.334 143 C CA -0.853 58.185 59.018 0.033 0.000 1.473 143 C CB 1.222 28.976 27.740 0.022 0.000 1.866 143 C HN 0.760 nan 8.230 nan 0.000 0.465 144 C N 2.258 121.565 119.300 0.011 0.000 2.316 144 C HA 0.665 5.127 4.460 0.003 0.000 0.324 144 C C 0.065 175.101 174.990 0.077 0.000 1.226 144 C CA 0.175 59.199 59.018 0.010 0.000 1.450 144 C CB -0.596 27.129 27.740 -0.026 0.000 2.123 144 C HN 1.085 nan 8.230 nan 0.000 0.454 148 Y N -1.778 118.261 120.300 -0.434 0.000 2.581 148 Y HA 0.613 5.165 4.550 0.003 0.000 0.337 148 Y C -0.391 175.426 175.900 -0.139 0.000 1.108 148 Y CA -1.202 56.761 58.100 -0.228 0.000 1.033 148 Y CB 1.243 39.676 38.460 -0.044 0.000 1.318 148 Y HN 0.514 nan 8.280 nan 0.000 0.459 149 T N 0.437 115.002 114.554 0.018 0.000 2.913 149 T HA 0.708 5.061 4.350 0.003 0.000 0.287 149 T C -0.520 174.216 174.700 0.059 0.000 1.008 149 T CA -0.706 61.358 62.100 -0.060 0.000 1.067 149 T CB 1.720 70.564 68.868 -0.041 0.000 0.996 149 T HN 1.000 nan 8.240 nan 0.000 0.513 150 R N 1.187 121.683 120.500 -0.007 0.000 2.563 150 R HA 0.262 4.604 4.340 0.003 0.000 0.262 150 R C -1.278 175.026 176.300 0.005 0.000 1.128 150 R CA -0.399 55.728 56.100 0.045 0.000 0.969 150 R CB 0.952 31.316 30.300 0.107 0.000 1.251 150 R HN 0.828 nan 8.270 nan 0.000 0.442 151 D N 3.132 123.543 120.400 0.018 0.000 2.751 151 D HA -0.196 4.446 4.640 0.003 0.000 0.233 151 D C 0.678 176.983 176.300 0.007 0.000 1.149 151 D CA 2.050 56.058 54.000 0.013 0.000 0.682 151 D CB -0.923 39.885 40.800 0.013 0.000 1.068 151 D HN 1.088 nan 8.370 nan 0.000 0.429 152 G N -1.991 106.810 108.800 0.003 0.000 2.162 152 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 152 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 152 G C 0.490 175.394 174.900 0.007 0.000 0.976 152 G CA 1.236 46.341 45.100 0.009 0.000 0.655 152 G HN 1.219 nan 8.290 nan 0.000 0.533 153 V N -3.131 116.755 119.914 -0.047 0.000 3.164 153 V HA 0.926 5.048 4.120 0.003 0.000 0.313 153 V C -0.003 175.902 176.094 -0.317 0.000 1.188 153 V CA -1.491 60.747 62.300 -0.104 0.000 1.058 153 V CB 2.051 33.861 31.823 -0.022 0.000 1.110 153 V HN 0.769 nan 8.190 nan 0.000 0.453 154 L N 1.356 122.248 121.223 -0.552 0.000 2.282 154 L HA 0.770 5.112 4.340 0.003 0.000 0.288 154 L C -0.310 176.383 176.870 -0.296 0.000 1.033 154 L CA 0.213 54.698 54.840 -0.591 0.000 0.807 154 L CB 0.664 42.081 42.059 -1.069 0.000 1.209 154 L HN 0.988 nan 8.230 nan 0.000 0.423 155 C N 2.937 121.956 119.300 -0.469 0.000 2.397 155 C HA 0.966 5.428 4.460 0.003 0.000 0.343 155 C C 0.568 175.207 174.990 -0.585 0.000 1.188 155 C CA -0.526 58.156 59.018 -0.560 0.000 1.992 155 C CB 0.945 28.182 27.740 -0.838 0.000 2.358 155 C HN 0.988 nan 8.230 nan 0.000 0.518 156 G N 1.040 109.635 108.800 -0.342 0.000 2.667 156 G HA2 0.667 4.629 3.960 0.003 0.000 0.298 156 G HA3 0.667 4.629 3.960 0.003 0.000 0.298 156 G C -1.960 172.903 174.900 -0.062 0.000 1.377 156 G CA -0.219 44.792 45.100 -0.148 0.000 0.964 156 G HN 0.702 nan 8.290 nan 0.000 0.493 157 Q N -0.073 119.763 119.800 0.060 0.000 2.315 157 Q HA 0.679 5.021 4.340 0.003 0.000 0.273 157 Q C -1.315 174.761 176.000 0.126 0.000 1.053 157 Q CA -0.711 55.183 55.803 0.152 0.000 0.817 157 Q CB 3.028 31.944 28.738 0.297 0.000 1.326 157 Q HN 0.540 nan 8.270 nan 0.000 0.423 158 T N 1.350 115.982 114.554 0.130 0.000 2.923 158 T HA 0.514 4.866 4.350 0.003 0.000 0.311 158 T C -1.248 173.479 174.700 0.045 0.000 1.183 158 T CA -0.595 61.542 62.100 0.062 0.000 1.020 158 T CB 1.395 70.267 68.868 0.007 0.000 1.165 158 T HN 0.212 nan 8.240 nan 0.000 0.482 162 L N 2.463 123.732 121.223 0.077 0.000 2.312 162 L HA 0.398 4.740 4.340 0.003 0.000 0.281 162 L C 0.382 177.201 176.870 -0.085 0.000 1.070 162 L CA -0.431 54.232 54.840 -0.295 0.000 0.805 162 L CB 1.458 43.196 42.059 -0.535 0.000 1.174 162 L HN 0.707 nan 8.230 nan 0.000 0.434 163 K N 2.201 122.516 120.400 -0.142 0.000 2.276 163 K HA 0.367 4.689 4.320 0.003 0.000 0.283 163 K C -0.878 175.576 176.600 -0.242 0.000 1.044 163 K CA -0.575 55.550 56.287 -0.270 0.000 0.944 163 K CB 1.041 33.451 32.500 -0.151 0.000 1.012 163 K HN 0.520 nan 8.250 nan 0.000 0.472 164 C N 1.417 120.554 119.300 -0.272 0.000 2.399 164 C HA 0.378 4.840 4.460 0.003 0.000 0.348 164 C C 1.976 176.885 174.990 -0.134 0.000 1.183 164 C CA -0.570 58.349 59.018 -0.165 0.000 2.023 164 C CB 1.134 28.797 27.740 -0.128 0.000 2.361 164 C HN 1.008 nan 8.230 nan 0.000 0.521 165 A N 1.485 124.252 122.820 -0.088 0.000 1.940 165 A HA -0.185 4.137 4.320 0.003 0.000 0.219 165 A C 1.812 179.360 177.584 -0.060 0.000 1.176 165 A CA 2.280 54.278 52.037 -0.065 0.000 0.631 165 A CB -0.508 18.464 19.000 -0.046 0.000 0.814 165 A HN 0.969 nan 8.150 nan 0.000 0.446 166 D N -1.929 118.435 120.400 -0.059 0.000 2.371 166 D HA 0.136 4.778 4.640 0.003 0.000 0.221 166 D C 1.280 177.549 176.300 -0.052 0.000 0.986 166 D CA 1.196 55.169 54.000 -0.046 0.000 0.899 166 D CB -0.374 40.406 40.800 -0.034 0.000 0.902 166 D HN 0.833 nan 8.370 nan 0.000 0.530 167 G N 0.300 109.047 108.800 -0.088 0.000 2.213 167 G HA2 -0.242 3.720 3.960 0.003 0.000 0.226 167 G HA3 -0.242 3.720 3.960 0.003 0.000 0.226 167 G C 0.363 175.187 174.900 -0.128 0.000 0.992 167 G CA -0.135 44.910 45.100 -0.093 0.000 0.632 167 G HN 0.325 nan 8.290 nan 0.000 0.511 168 N N 0.435 119.064 118.700 -0.117 0.000 2.366 168 N HA 0.477 5.219 4.740 0.003 0.000 0.277 168 N C -0.339 175.028 175.510 -0.239 0.000 1.275 168 N CA 0.126 53.135 53.050 -0.068 0.000 0.964 168 N CB 0.264 38.743 38.487 -0.013 0.000 1.167 168 N HN 0.405 nan 8.380 nan 0.000 0.568 169 H N -0.073 119.000 119.070 0.005 0.000 2.821 169 H HA 0.355 4.913 4.556 0.003 0.000 0.373 169 H C -0.924 174.415 175.328 0.018 0.000 1.165 169 H CA -0.636 55.416 56.048 0.007 0.000 1.154 169 H CB 2.418 32.194 29.762 0.022 0.000 1.765 169 H HN 0.239 nan 8.280 nan 0.000 0.549 170 L N 2.534 123.837 121.223 0.134 0.000 2.298 170 L HA 0.292 4.634 4.340 0.003 0.000 0.284 170 L C 0.217 177.190 176.870 0.171 0.000 1.013 170 L CA -0.285 54.630 54.840 0.126 0.000 0.824 170 L CB 1.199 43.319 42.059 0.102 0.000 1.221 170 L HN 0.739 nan 8.230 nan 0.000 0.418 171 T N 1.670 116.310 114.554 0.144 0.000 2.934 171 T HA 0.787 5.139 4.350 0.003 0.000 0.283 171 T C 0.052 174.780 174.700 0.047 0.000 1.005 171 T CA -0.267 61.903 62.100 0.116 0.000 1.041 171 T CB 1.338 70.242 68.868 0.061 0.000 1.042 171 T HN 0.967 nan 8.240 nan 0.000 0.505 172 C N 0.599 119.884 119.300 -0.024 0.000 3.318 172 C HA 0.834 5.296 4.460 0.003 0.000 0.322 172 C C -1.201 173.738 174.990 -0.085 0.000 1.398 172 C CA -0.999 57.889 59.018 -0.216 0.000 1.339 172 C CB 0.718 28.026 27.740 -0.721 0.000 1.668 172 C HN 1.199 nan 8.230 nan 0.000 0.462 173 H N 0.783 119.718 119.070 -0.225 0.000 2.658 173 H HA 0.804 5.362 4.556 0.003 0.000 0.337 173 H C -1.624 173.617 175.328 -0.145 0.000 1.009 173 H CA -0.905 55.059 56.048 -0.140 0.000 1.231 173 H CB 1.106 30.812 29.762 -0.093 0.000 1.508 173 H HN 0.698 nan 8.280 nan 0.000 0.517 174 L N 5.637 126.925 121.223 0.108 0.000 2.295 174 L HA 0.514 4.856 4.340 0.003 0.000 0.285 174 L C 0.181 176.986 176.870 -0.109 0.000 1.035 174 L CA -0.177 54.617 54.840 -0.076 0.000 0.806 174 L CB 1.137 43.130 42.059 -0.109 0.000 1.214 174 L HN 0.556 nan 8.230 nan 0.000 0.426 175 R N 2.070 122.459 120.500 -0.186 0.000 2.435 175 R HA 0.647 4.989 4.340 0.003 0.000 0.308 175 R C -1.016 175.197 176.300 -0.145 0.000 0.975 175 R CA -0.519 55.481 56.100 -0.166 0.000 0.867 175 R CB 1.639 31.806 30.300 -0.221 0.000 1.171 175 R HN 0.539 nan 8.270 nan 0.000 0.470 176 T N 0.934 115.369 114.554 -0.197 0.000 2.887 176 T HA 0.442 4.794 4.350 0.003 0.000 0.288 176 T C -0.253 174.213 174.700 -0.389 0.000 1.021 176 T CA -0.576 61.328 62.100 -0.328 0.000 1.000 176 T CB 2.158 70.671 68.868 -0.593 0.000 1.034 176 T HN 0.275 nan 8.240 nan 0.000 0.467 177 T N 2.583 116.924 114.554 -0.355 0.000 2.840 177 T HA 0.469 4.821 4.350 0.003 0.000 0.287 177 T C -1.239 173.339 174.700 -0.204 0.000 0.991 177 T CA -0.490 61.462 62.100 -0.247 0.000 0.964 177 T CB 0.279 69.090 68.868 -0.095 0.000 0.954 177 T HN 0.433 nan 8.240 nan 0.000 0.438 178 Y N 2.309 122.640 120.300 0.051 0.000 2.330 178 Y HA 0.544 5.096 4.550 0.004 0.000 0.336 178 Y C 0.986 177.015 175.900 0.214 0.000 1.036 178 Y CA -1.035 57.189 58.100 0.207 0.000 1.125 178 Y CB 1.138 39.705 38.460 0.179 0.000 1.194 178 Y HN 0.295 nan 8.280 nan 0.000 0.469 179 R N 2.002 122.775 120.500 0.455 0.000 2.371 179 R HA 0.322 4.664 4.340 0.003 0.000 0.312 179 R C -0.481 176.008 176.300 0.315 0.000 0.980 179 R CA -0.583 55.720 56.100 0.338 0.000 0.867 179 R CB 1.707 32.134 30.300 0.213 0.000 1.163 179 R HN 0.607 nan 8.270 nan 0.000 0.492 180 S N 1.487 117.305 115.700 0.197 0.000 2.572 180 S HA 0.062 4.534 4.470 0.003 0.000 0.279 180 S C 0.797 175.407 174.600 0.017 0.000 1.341 180 S CA -0.142 58.013 58.200 -0.074 0.000 1.043 180 S CB 0.654 63.533 63.200 -0.534 0.000 0.887 180 S HN 0.581 nan 8.310 nan 0.000 0.516 181 K N 1.611 122.017 120.400 0.010 0.000 2.374 181 K HA 0.179 4.501 4.320 0.003 0.000 0.196 181 K C 0.256 176.847 176.600 -0.015 0.000 1.023 181 K CA -0.025 56.272 56.287 0.016 0.000 1.103 181 K CB 0.248 32.765 32.500 0.029 0.000 0.848 181 K HN 0.329 nan 8.250 nan 0.000 0.528 182 K N 1.467 121.830 120.400 -0.061 0.000 2.185 182 K HA 0.265 4.587 4.320 0.003 0.000 0.271 182 K C -0.255 176.317 176.600 -0.047 0.000 1.013 182 K CA -0.182 56.066 56.287 -0.065 0.000 0.943 182 K CB 1.376 33.804 32.500 -0.119 0.000 0.998 182 K HN 0.039 nan 8.250 nan 0.000 0.468 183 A N 2.107 124.910 122.820 -0.028 0.000 2.520 183 A HA 0.212 4.534 4.320 0.003 0.000 0.245 183 A C 1.359 178.933 177.584 -0.018 0.000 1.072 183 A CA 0.764 52.793 52.037 -0.014 0.000 0.761 183 A CB 0.196 19.192 19.000 -0.007 0.000 1.004 183 A HN 0.845 nan 8.150 nan 0.000 0.499 184 A N 2.969 125.788 122.820 -0.003 0.000 1.958 184 A HA -0.217 4.105 4.320 0.003 0.000 0.221 184 A C 1.934 179.518 177.584 0.000 0.000 1.178 184 A CA 2.108 54.149 52.037 0.007 0.000 0.642 184 A CB -0.482 18.530 19.000 0.019 0.000 0.816 184 A HN 0.886 nan 8.150 nan 0.000 0.453 185 K N -0.578 119.821 120.400 -0.001 0.000 2.360 185 K HA 0.026 4.348 4.320 0.003 0.000 0.201 185 K C 1.516 178.111 176.600 -0.007 0.000 1.046 185 K CA 0.863 57.150 56.287 -0.001 0.000 0.945 185 K CB -0.203 32.297 32.500 0.000 0.000 0.750 185 K HN 0.464 nan 8.250 nan 0.000 0.464 186 A N 0.607 123.417 122.820 -0.017 0.000 2.387 186 A HA 0.180 4.502 4.320 0.003 0.000 0.234 186 A C 0.015 177.575 177.584 -0.041 0.000 1.253 186 A CA -0.093 51.929 52.037 -0.024 0.000 0.894 186 A CB 0.354 19.339 19.000 -0.025 0.000 0.963 186 A HN -0.010 nan 8.150 nan 0.000 0.508 187 L N -0.239 120.960 121.223 -0.040 0.000 2.346 187 L HA 0.654 4.996 4.340 0.003 0.000 0.274 187 L C 0.513 177.369 176.870 -0.023 0.000 1.007 187 L CA -0.087 54.719 54.840 -0.056 0.000 0.818 187 L CB 0.762 42.773 42.059 -0.078 0.000 1.284 187 L HN 0.450 nan 8.230 nan 0.000 0.424 191 P HA 0.268 nan 4.420 nan 0.000 0.277 191 P C -0.290 177.223 177.300 0.355 0.000 1.276 191 P CA -0.453 62.792 63.100 0.243 0.000 0.788 191 P CB 0.666 32.518 31.700 0.254 0.000 1.114 192 F N 2.114 122.162 119.950 0.164 0.000 2.607 192 F HA 0.099 4.628 4.527 0.003 0.000 0.374 192 F C 0.917 176.807 175.800 0.150 0.000 1.104 192 F CA 0.932 58.984 58.000 0.086 0.000 1.296 192 F CB 0.205 39.196 39.000 -0.015 0.000 1.085 192 F HN 0.438 nan 8.300 nan 0.000 0.584 193 H N 3.356 122.079 119.070 -0.578 0.000 2.883 193 H HA 0.413 4.971 4.556 0.003 0.000 0.277 193 H C -1.933 172.879 175.328 -0.861 0.000 1.451 193 H CA -1.208 54.568 56.048 -0.453 0.000 1.157 193 H CB 0.654 30.261 29.762 -0.259 0.000 1.851 193 H HN 0.504 nan 8.280 nan 0.000 0.566 194 F N -0.082 119.807 119.950 -0.100 0.000 2.598 194 F HA 0.591 5.120 4.527 0.003 0.000 0.327 194 F C 0.381 176.071 175.800 -0.184 0.000 1.057 194 F CA -0.902 56.990 58.000 -0.179 0.000 0.957 194 F CB 2.342 41.304 39.000 -0.063 0.000 1.278 194 F HN 0.531 nan 8.300 nan 0.000 0.484 195 S N 0.813 116.488 115.700 -0.043 0.000 2.677 195 S HA 0.375 4.847 4.470 0.003 0.000 0.283 195 S C -1.742 172.592 174.600 -0.443 0.000 1.159 195 S CA -0.846 57.185 58.200 -0.282 0.000 1.001 195 S CB 0.552 63.563 63.200 -0.314 0.000 1.032 195 S HN 0.510 nan 8.310 nan 0.000 0.487 196 D N 3.321 123.470 120.400 -0.418 0.000 2.255 196 D HA 0.426 5.068 4.640 0.003 0.000 0.249 196 D C -0.352 175.633 176.300 -0.526 0.000 1.078 196 D CA 0.119 53.915 54.000 -0.341 0.000 0.896 196 D CB 0.698 41.393 40.800 -0.174 0.000 1.194 196 D HN 0.580 nan 8.370 nan 0.000 0.429 197 H N 1.044 120.084 119.070 -0.050 0.000 2.806 197 H HA 0.420 4.978 4.556 0.003 0.000 0.367 197 H C -0.512 174.802 175.328 -0.023 0.000 1.136 197 H CA -0.583 55.433 56.048 -0.054 0.000 1.178 197 H CB 2.210 31.915 29.762 -0.095 0.000 1.718 197 H HN 0.275 nan 8.280 nan 0.000 0.540 198 R N 2.883 123.460 120.500 0.129 0.000 2.734 198 R HA 0.223 4.565 4.340 0.003 0.000 0.268 198 R C -2.996 173.377 176.300 0.122 0.000 1.785 198 R CA -1.493 54.672 56.100 0.109 0.000 1.461 198 R CB 0.971 31.322 30.300 0.085 0.000 1.308 198 R HN 0.326 nan 8.270 nan 0.000 0.586 199 P HA 0.161 nan 4.420 nan 0.000 0.281 199 P C -1.179 176.244 177.300 0.204 0.000 1.252 199 P CA -0.035 63.152 63.100 0.143 0.000 0.778 199 P CB 1.452 33.203 31.700 0.084 0.000 0.895 200 E N 2.636 122.961 120.200 0.209 0.000 2.292 200 E HA 0.453 4.805 4.350 0.003 0.000 0.272 200 E C -0.560 176.175 176.600 0.226 0.000 0.881 200 E CA -0.828 55.694 56.400 0.203 0.000 0.754 200 E CB 2.187 31.976 29.700 0.148 0.000 1.201 200 E HN 0.418 nan 8.360 nan 0.000 0.425 201 I N 3.148 123.847 120.570 0.216 0.000 2.304 201 I HA 0.072 4.244 4.170 0.003 0.000 0.291 201 I C 1.188 177.400 176.117 0.159 0.000 1.018 201 I CA -0.316 61.122 61.300 0.230 0.000 1.260 201 I CB 1.158 39.319 38.000 0.268 0.000 1.390 201 I HN 0.456 nan 8.210 nan 0.000 0.475 202 V N 2.467 122.468 119.914 0.145 0.000 3.660 202 V HA 0.315 4.437 4.120 0.003 0.000 0.276 202 V C 0.459 176.580 176.094 0.045 0.000 1.317 202 V CA 0.389 62.723 62.300 0.058 0.000 1.097 202 V CB -0.371 31.429 31.823 -0.038 0.000 0.863 202 V HN 0.787 nan 8.190 nan 0.000 0.438 203 K N 0.095 120.533 120.400 0.063 0.000 2.569 203 K HA 0.628 4.950 4.320 0.003 0.000 0.259 203 K C -2.198 174.371 176.600 -0.053 0.000 0.932 203 K CA -0.498 55.792 56.287 0.004 0.000 0.833 203 K CB 2.913 35.410 32.500 -0.004 0.000 1.340 203 K HN -0.012 nan 8.250 nan 0.000 0.429 204 V N 2.964 122.800 119.914 -0.128 0.000 2.531 204 V HA 0.571 4.693 4.120 0.003 0.000 0.301 204 V C -0.505 175.409 176.094 -0.298 0.000 1.034 204 V CA -0.483 61.621 62.300 -0.327 0.000 0.865 204 V CB 1.404 33.067 31.823 -0.267 0.000 0.995 204 V HN 0.958 nan 8.190 nan 0.000 0.424 205 S N 2.053 117.524 115.700 -0.381 0.000 2.794 205 S HA 0.716 5.188 4.470 0.003 0.000 0.299 205 S C -0.383 174.052 174.600 -0.276 0.000 1.179 205 S CA -0.782 57.264 58.200 -0.257 0.000 0.838 205 S CB 1.756 64.850 63.200 -0.176 0.000 1.206 205 S HN 0.761 nan 8.310 nan 0.000 0.523 206 E N 0.924 121.015 120.200 -0.181 0.000 2.246 206 E HA -0.212 4.140 4.350 0.003 0.000 0.211 206 E C -0.469 176.038 176.600 -0.156 0.000 1.278 206 E CA 0.605 56.916 56.400 -0.149 0.000 0.694 206 E CB -1.772 27.843 29.700 -0.143 0.000 1.166 206 E HN 0.838 nan 8.360 nan 0.000 0.370 207 N N -0.476 118.140 118.700 -0.140 0.000 2.714 207 N HA -0.230 4.512 4.740 0.003 0.000 0.253 207 N C 0.467 175.887 175.510 -0.149 0.000 1.024 207 N CA 2.302 55.280 53.050 -0.119 0.000 0.726 207 N CB -1.246 37.193 38.487 -0.080 0.000 0.908 207 N HN 0.968 nan 8.380 nan 0.000 0.542 208 G N -0.824 107.835 108.800 -0.233 0.000 2.273 208 G HA2 -0.299 3.663 3.960 0.003 0.000 0.280 208 G HA3 -0.299 3.663 3.960 0.003 0.000 0.280 208 G C 0.737 175.448 174.900 -0.315 0.000 1.047 208 G CA 1.357 46.281 45.100 -0.293 0.000 0.869 208 G HN 1.459 nan 8.290 nan 0.000 0.502 209 T N -3.786 110.529 114.554 -0.398 0.000 3.004 209 T HA 0.572 4.924 4.350 0.003 0.000 0.266 209 T C 0.294 174.806 174.700 -0.313 0.000 0.986 209 T CA 0.475 62.446 62.100 -0.215 0.000 0.902 209 T CB 0.633 69.448 68.868 -0.089 0.000 1.118 209 T HN 0.978 nan 8.240 nan 0.000 0.522 210 L N 1.741 122.581 121.223 -0.639 0.000 2.372 210 L HA 0.744 5.086 4.340 0.003 0.000 0.274 210 L C -2.065 174.357 176.870 -0.747 0.000 0.988 210 L CA -1.330 53.234 54.840 -0.459 0.000 0.833 210 L CB 1.165 43.066 42.059 -0.263 0.000 1.236 210 L HN 0.132 nan 8.230 nan 0.000 0.410 211 F N 2.994 122.771 119.950 -0.288 0.000 2.477 211 F HA 0.439 4.968 4.527 0.003 0.000 0.335 211 F C 0.303 176.042 175.800 -0.102 0.000 1.130 211 F CA -0.651 57.189 58.000 -0.266 0.000 0.948 211 F CB 1.662 40.323 39.000 -0.565 0.000 1.154 211 F HN 0.444 nan 8.300 nan 0.000 0.439 212 E N 3.690 123.956 120.200 0.110 0.000 2.089 212 E HA 0.167 4.519 4.350 0.003 0.000 0.284 212 E C -0.988 175.754 176.600 0.237 0.000 1.023 212 E CA -0.355 56.130 56.400 0.141 0.000 0.819 212 E CB 0.832 30.617 29.700 0.142 0.000 1.076 212 E HN 0.719 nan 8.360 nan 0.000 0.396 213 Q N 3.648 123.572 119.800 0.206 0.000 2.331 213 Q HA 0.271 4.613 4.340 0.003 0.000 0.267 213 Q C -1.456 174.640 176.000 0.159 0.000 1.006 213 Q CA -0.781 55.171 55.803 0.249 0.000 0.818 213 Q CB 1.074 29.961 28.738 0.248 0.000 1.276 213 Q HN 0.584 nan 8.270 nan 0.000 0.450 214 H N 1.358 120.497 119.070 0.115 0.000 2.616 214 H HA 0.584 5.142 4.556 0.003 0.000 0.353 214 H C -1.059 174.327 175.328 0.096 0.000 1.170 214 H CA -0.587 55.517 56.048 0.095 0.000 1.212 214 H CB 1.843 31.652 29.762 0.078 0.000 1.653 214 H HN 0.637 nan 8.280 nan 0.000 0.537 215 E N 0.490 120.801 120.200 0.184 0.000 2.375 215 E HA 0.466 4.818 4.350 0.003 0.000 0.280 215 E C -1.529 175.141 176.600 0.116 0.000 0.972 215 E CA -0.800 55.681 56.400 0.136 0.000 0.782 215 E CB 1.471 31.229 29.700 0.098 0.000 1.229 215 E HN 0.649 nan 8.360 nan 0.000 0.439 216 S N 1.335 117.098 115.700 0.104 0.000 2.536 216 S HA 0.811 5.283 4.470 0.003 0.000 0.287 216 S C -0.980 173.663 174.600 0.071 0.000 1.101 216 S CA -0.680 57.568 58.200 0.080 0.000 0.950 216 S CB 1.870 65.109 63.200 0.066 0.000 1.056 216 S HN 0.278 nan 8.310 nan 0.000 0.481 217 S N 1.077 116.804 115.700 0.044 0.000 2.541 217 S HA 0.764 5.236 4.470 0.003 0.000 0.280 217 S C -1.267 173.279 174.600 -0.090 0.000 1.112 217 S CA -0.679 57.510 58.200 -0.017 0.000 0.925 217 S CB 1.725 64.990 63.200 0.107 0.000 1.067 217 S HN 0.799 nan 8.310 nan 0.000 0.479 218 V N 1.881 121.680 119.914 -0.191 0.000 2.569 218 V HA 0.757 4.879 4.120 0.003 0.000 0.301 218 V C -0.220 175.697 176.094 -0.296 0.000 1.044 218 V CA -0.755 61.430 62.300 -0.192 0.000 0.874 218 V CB 1.604 33.353 31.823 -0.124 0.000 1.002 218 V HN 1.018 nan 8.190 nan 0.000 0.424 219 A N 5.915 128.470 122.820 -0.442 0.000 2.301 219 A HA 1.002 5.324 4.320 0.003 0.000 0.312 219 A C 0.038 177.381 177.584 -0.400 0.000 1.182 219 A CA -0.430 51.259 52.037 -0.580 0.000 0.826 219 A CB 0.788 18.870 19.000 -1.530 0.000 1.134 219 A HN 1.067 nan 8.150 nan 0.000 0.501 220 R N 0.481 120.847 120.500 -0.223 0.000 2.826 220 R HA 0.598 4.940 4.340 0.003 0.000 0.269 220 R C -1.688 174.611 176.300 -0.002 0.000 1.031 220 R CA -0.858 55.144 56.100 -0.164 0.000 0.900 220 R CB 0.469 30.741 30.300 -0.047 0.000 1.318 220 R HN 0.449 nan 8.270 nan 0.000 0.447 221 Y N -0.415 120.008 120.300 0.203 0.000 2.565 221 Y HA 0.509 5.061 4.550 0.003 0.000 0.325 221 Y C 0.264 176.330 175.900 0.276 0.000 1.221 221 Y CA -1.518 56.774 58.100 0.321 0.000 1.316 221 Y CB 1.091 39.676 38.460 0.209 0.000 1.404 221 Y HN 0.646 nan 8.280 nan 0.000 0.527 222 C N 2.580 122.168 119.300 0.480 0.000 2.555 222 C HA 0.197 4.659 4.460 0.003 0.000 0.385 222 C C 0.956 176.026 174.990 0.133 0.000 1.296 222 C CA -0.251 58.864 59.018 0.162 0.000 1.757 222 C CB -1.584 26.233 27.740 0.128 0.000 2.445 222 C HN 0.941 nan 8.230 nan 0.000 0.571 223 Q N 3.021 122.863 119.800 0.070 0.000 2.281 223 Q HA 0.043 4.385 4.340 0.003 0.000 0.215 223 Q C 1.300 177.314 176.000 0.024 0.000 0.867 223 Q CA 0.912 56.752 55.803 0.061 0.000 0.940 223 Q CB -0.199 28.575 28.738 0.060 0.000 1.111 223 Q HN 0.812 nan 8.270 nan 0.000 0.513 224 T N -2.076 112.478 114.554 -0.001 0.000 3.014 224 T HA 0.134 4.486 4.350 0.003 0.000 0.263 224 T C 0.775 175.471 174.700 -0.006 0.000 1.078 224 T CA 0.028 62.121 62.100 -0.011 0.000 1.135 224 T CB -0.135 68.715 68.868 -0.031 0.000 0.895 224 T HN 0.277 nan 8.240 nan 0.000 0.480 225 C N 3.426 122.726 119.300 -0.000 0.000 2.291 225 C HA 0.613 5.075 4.460 0.003 0.000 0.322 225 C C -2.243 172.756 174.990 0.016 0.000 1.205 225 C CA -1.850 57.170 59.018 0.004 0.000 1.495 225 C CB 0.346 28.086 27.740 -0.000 0.000 2.127 225 C HN 0.429 nan 8.230 nan 0.000 0.452 226 P HA 0.205 nan 4.420 nan 0.000 0.270 226 P C -0.176 177.127 177.300 0.004 0.000 1.223 226 P CA 0.142 63.247 63.100 0.008 0.000 0.785 226 P CB 0.577 32.277 31.700 -0.000 0.000 0.923 227 S N 1.131 116.829 115.700 -0.003 0.000 2.508 227 S HA 0.182 4.654 4.470 0.003 0.000 0.284 227 S C 0.785 175.359 174.600 -0.045 0.000 1.192 227 S CA -0.587 57.605 58.200 -0.013 0.000 1.070 227 S CB 0.372 63.565 63.200 -0.012 0.000 1.004 227 S HN 0.327 nan 8.310 nan 0.000 0.493 228 K N 3.742 124.112 120.400 -0.049 0.000 2.393 228 K HA 0.254 4.576 4.320 0.003 0.000 0.193 228 K C 0.648 177.185 176.600 -0.105 0.000 1.026 228 K CA 0.462 56.713 56.287 -0.059 0.000 1.064 228 K CB -0.120 32.358 32.500 -0.038 0.000 0.833 228 K HN 0.727 nan 8.250 nan 0.000 0.521 229 L N -0.717 120.399 121.223 -0.179 0.000 2.808 229 L HA 0.234 4.576 4.340 0.003 0.000 0.246 229 L C 0.843 177.419 176.870 -0.490 0.000 1.153 229 L CA 0.290 54.926 54.840 -0.340 0.000 0.956 229 L CB 0.616 42.409 42.059 -0.443 0.000 1.270 229 L HN 0.234 nan 8.230 nan 0.000 0.528 230 G N -0.140 108.483 108.800 -0.295 0.000 2.143 230 G HA2 -0.239 3.723 3.960 0.003 0.000 0.248 230 G HA3 -0.239 3.723 3.960 0.003 0.000 0.248 230 G C 0.173 174.965 174.900 -0.179 0.000 0.991 230 G CA -0.052 44.922 45.100 -0.209 0.000 0.689 230 G HN 0.379 nan 8.290 nan 0.000 0.522 231 H N 0.171 119.206 119.070 -0.058 0.000 2.508 231 H HA 0.430 4.988 4.556 0.003 0.000 0.358 231 H C 1.049 176.304 175.328 -0.122 0.000 1.212 231 H CA -0.189 55.809 56.048 -0.085 0.000 1.356 231 H CB 0.569 30.287 29.762 -0.073 0.000 1.525 231 H HN 0.381 nan 8.280 nan 0.000 0.578 232 N N 0.000 118.654 118.700 -0.077 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 -0.308 0.000 0.885 232 N CB 0.000 37.894 38.487 -0.988 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667