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_A 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 0.000 176.221 176.117 0.174 0.000 1.063 5 I CA 0.000 61.327 61.300 0.045 0.000 1.566 5 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 6 S N 3.677 119.431 115.700 0.090 0.000 2.589 6 S HA 0.119 4.589 4.470 -0.000 0.000 0.265 6 S C 0.688 175.431 174.600 0.239 0.000 1.342 6 S CA 0.141 58.421 58.200 0.134 0.000 1.005 6 S CB 0.820 64.049 63.200 0.049 0.000 0.909 6 S HN 0.709 nan 8.310 nan 0.000 0.555 7 D N 1.194 121.732 120.400 0.230 0.000 2.312 7 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 7 D C -0.167 176.227 176.300 0.157 0.000 0.964 7 D CA 0.978 55.144 54.000 0.275 0.000 0.877 7 D CB -0.072 40.817 40.800 0.149 0.000 0.924 7 D HN 0.435 nan 8.370 nan 0.000 0.515 8 N N 0.123 118.877 118.700 0.090 0.000 2.480 8 N HA 0.237 4.977 4.740 -0.000 0.000 0.289 8 N C -0.647 174.873 175.510 0.016 0.000 1.073 8 N CA -0.327 52.751 53.050 0.047 0.000 0.885 8 N CB 3.029 41.538 38.487 0.036 0.000 1.421 8 N HN -0.166 nan 8.380 nan 0.000 0.503 9 V N -0.123 119.789 119.914 -0.005 0.000 3.074 9 V HA 0.703 4.822 4.120 -0.000 0.000 0.314 9 V C -0.284 175.781 176.094 -0.049 0.000 1.117 9 V CA -0.959 61.319 62.300 -0.037 0.000 1.014 9 V CB 2.578 34.364 31.823 -0.062 0.000 1.057 9 V HN 0.383 nan 8.190 nan 0.000 0.438 10 R N 1.075 121.532 120.500 -0.072 0.000 2.674 10 R HA 0.759 5.099 4.340 -0.000 0.000 0.266 10 R C -0.979 175.241 176.300 -0.133 0.000 1.016 10 R CA -0.791 55.258 56.100 -0.084 0.000 1.062 10 R CB 1.734 31.989 30.300 -0.075 0.000 1.142 10 R HN 0.853 nan 8.270 nan 0.000 0.517 11 I N 1.022 121.499 120.570 -0.155 0.000 2.582 11 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 11 I C -0.501 175.468 176.117 -0.246 0.000 1.066 11 I CA -0.996 60.148 61.300 -0.261 0.000 1.053 11 I CB 2.280 40.134 38.000 -0.243 0.000 1.241 11 I HN 0.155 nan 8.210 nan 0.000 0.421 12 K N 6.659 126.868 120.400 -0.318 0.000 2.471 12 K HA 0.678 4.997 4.320 -0.000 0.000 0.252 12 K C -2.015 174.382 176.600 -0.337 0.000 0.938 12 K CA -0.385 55.729 56.287 -0.287 0.000 0.796 12 K CB 1.745 34.125 32.500 -0.199 0.000 1.161 12 K HN 0.631 nan 8.250 nan 0.000 0.425 13 L N 4.736 125.748 121.223 -0.351 0.000 2.381 13 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 13 L C -1.522 175.121 176.870 -0.377 0.000 0.997 13 L CA -0.632 54.099 54.840 -0.183 0.000 0.818 13 L CB 1.075 43.167 42.059 0.054 0.000 1.310 13 L HN 0.769 nan 8.230 nan 0.000 0.416 17 G N 1.067 109.354 108.800 -0.856 0.000 2.608 17 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 17 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 17 G C -1.404 173.061 174.900 -0.726 0.000 1.425 17 G CA -0.408 44.227 45.100 -0.774 0.000 0.787 17 G HN 0.303 nan 8.290 nan 0.000 0.484 18 T N 0.010 114.490 114.554 -0.122 0.000 3.011 18 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 18 T C -1.014 173.843 174.700 0.263 0.000 0.997 18 T CA -0.346 61.851 62.100 0.162 0.000 1.007 18 T CB 1.707 70.665 68.868 0.150 0.000 1.017 18 T HN 0.589 nan 8.240 nan 0.000 0.443 19 V N 3.915 124.053 119.914 0.372 0.000 2.483 19 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 19 V C 0.149 176.337 176.094 0.158 0.000 1.027 19 V CA -1.014 61.368 62.300 0.138 0.000 0.855 19 V CB 1.453 33.071 31.823 -0.341 0.000 0.995 19 V HN 0.993 nan 8.190 nan 0.000 0.424 20 N N 4.179 122.979 118.700 0.166 0.000 2.727 20 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 20 N C 0.823 176.449 175.510 0.192 0.000 1.048 20 N CA 1.264 54.420 53.050 0.176 0.000 0.714 20 N CB -1.187 37.393 38.487 0.155 0.000 0.959 20 N HN 0.991 nan 8.380 nan 0.000 0.544 21 N N -1.280 117.531 118.700 0.185 0.000 2.800 21 N HA -0.298 4.441 4.740 -0.000 0.000 0.250 21 N C -1.111 174.529 175.510 0.216 0.000 1.078 21 N CA 0.815 53.964 53.050 0.165 0.000 0.804 21 N CB -0.819 37.742 38.487 0.122 0.000 1.135 21 N HN 0.635 nan 8.380 nan 0.000 0.565 22 H N 0.687 119.901 119.070 0.241 0.000 2.541 22 H HA 0.199 4.755 4.556 -0.000 0.000 0.316 22 H C -0.827 174.754 175.328 0.421 0.000 1.043 22 H CA -0.168 56.064 56.048 0.306 0.000 1.232 22 H CB 0.604 30.572 29.762 0.343 0.000 1.406 22 H HN 0.295 nan 8.280 nan 0.000 0.469 23 H N 5.870 124.869 119.070 -0.117 0.000 2.525 23 H HA 0.347 4.903 4.556 -0.000 0.000 0.339 23 H C -0.928 174.478 175.328 0.129 0.000 1.109 23 H CA -0.027 56.007 56.048 -0.023 0.000 1.352 23 H CB 0.141 29.843 29.762 -0.100 0.000 1.461 23 H HN 0.522 nan 8.280 nan 0.000 0.533 27 E N 0.483 120.748 120.200 0.108 0.000 2.366 27 E HA 0.785 5.134 4.350 -0.000 0.000 0.278 27 E C -1.162 175.429 176.600 -0.014 0.000 0.923 27 E CA -0.269 56.126 56.400 -0.009 0.000 0.761 27 E CB 2.146 31.836 29.700 -0.016 0.000 1.231 27 E HN 1.115 nan 8.360 nan 0.000 0.443 28 A N 3.020 125.784 122.820 -0.094 0.000 2.587 28 A HA 0.657 4.977 4.320 -0.000 0.000 0.293 28 A C -1.431 176.087 177.584 -0.111 0.000 1.087 28 A CA -0.678 51.331 52.037 -0.048 0.000 0.692 28 A CB 1.777 20.796 19.000 0.033 0.000 1.291 28 A HN 0.589 nan 8.150 nan 0.000 0.407 29 E N -0.144 120.012 120.200 -0.073 0.000 2.272 29 E HA 0.624 4.974 4.350 -0.000 0.000 0.269 29 E C -0.064 176.498 176.600 -0.065 0.000 0.877 29 E CA -0.599 55.749 56.400 -0.087 0.000 0.755 29 E CB 2.484 32.142 29.700 -0.070 0.000 1.192 29 E HN 1.043 nan 8.360 nan 0.000 0.422 30 G N 1.627 110.380 108.800 -0.079 0.000 2.706 30 G HA2 0.603 4.563 3.960 -0.000 0.000 0.307 30 G HA3 0.603 4.563 3.960 -0.000 0.000 0.307 30 G C -1.516 173.342 174.900 -0.070 0.000 1.307 30 G CA -0.706 44.353 45.100 -0.067 0.000 0.790 30 G HN 0.549 nan 8.290 nan 0.000 0.503 31 E N -1.818 118.345 120.200 -0.062 0.000 2.412 31 E HA 0.679 5.029 4.350 -0.000 0.000 0.279 31 E C -0.578 176.002 176.600 -0.033 0.000 0.984 31 E CA -1.036 55.336 56.400 -0.047 0.000 0.788 31 E CB 1.978 31.658 29.700 -0.034 0.000 1.277 31 E HN 1.328 nan 8.360 nan 0.000 0.455 32 G N 0.685 109.476 108.800 -0.015 0.000 2.623 32 G HA2 0.489 4.449 3.960 -0.000 0.000 0.290 32 G HA3 0.489 4.449 3.960 -0.000 0.000 0.290 32 G C -1.617 173.295 174.900 0.019 0.000 1.437 32 G CA -1.036 44.068 45.100 0.006 0.000 0.798 32 G HN 0.297 nan 8.290 nan 0.000 0.488 33 K N 1.729 122.150 120.400 0.034 0.000 2.530 33 K HA 0.285 4.605 4.320 -0.000 0.000 0.230 33 K C -1.990 174.630 176.600 0.034 0.000 1.002 33 K CA -1.670 54.652 56.287 0.058 0.000 1.014 33 K CB 2.818 35.364 32.500 0.076 0.000 1.286 33 K HN 0.079 nan 8.250 nan 0.000 0.480 34 P HA -0.204 nan 4.420 nan 0.000 0.216 34 P C 0.418 177.550 177.300 -0.281 0.000 1.154 34 P CA 1.508 64.487 63.100 -0.200 0.000 0.865 34 P CB 0.087 31.563 31.700 -0.373 0.000 0.789 35 Y N -1.386 118.965 120.300 0.086 0.000 2.517 35 Y HA 0.053 4.603 4.550 -0.000 0.000 0.281 35 Y C 2.392 178.334 175.900 0.070 0.000 1.125 35 Y CA 0.526 58.677 58.100 0.085 0.000 1.283 35 Y CB -0.470 38.031 38.460 0.069 0.000 1.042 35 Y HN 0.055 nan 8.280 nan 0.000 0.547 36 E N -0.039 120.259 120.200 0.163 0.000 2.400 36 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 36 E C 1.544 178.187 176.600 0.072 0.000 1.012 36 E CA 0.660 57.127 56.400 0.110 0.000 0.875 36 E CB -0.007 29.750 29.700 0.096 0.000 0.859 36 E HN 0.417 nan 8.360 nan 0.000 0.498 37 G N 1.462 110.297 108.800 0.058 0.000 2.143 37 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 37 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 37 G C 0.285 175.214 174.900 0.048 0.000 0.991 37 G CA 0.725 45.850 45.100 0.041 0.000 0.689 37 G HN 0.448 nan 8.290 nan 0.000 0.522 38 T N -2.144 112.443 114.554 0.054 0.000 2.888 38 T HA 0.799 5.149 4.350 -0.000 0.000 0.284 38 T C -0.399 174.331 174.700 0.050 0.000 1.017 38 T CA 0.290 62.427 62.100 0.063 0.000 1.022 38 T CB 2.484 71.396 68.868 0.073 0.000 1.013 38 T HN 1.340 nan 8.240 nan 0.000 0.465 42 N N 2.283 120.991 118.700 0.014 0.000 2.546 42 N HA 0.348 5.088 4.740 -0.000 0.000 0.238 42 N C -0.945 174.591 175.510 0.044 0.000 0.984 42 N CA -0.225 52.841 53.050 0.026 0.000 0.935 42 N CB 0.743 39.231 38.487 0.001 0.000 1.122 42 N HN 0.237 nan 8.380 nan 0.000 0.510 43 I N 2.093 122.717 120.570 0.090 0.000 2.315 43 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 43 I C 0.122 176.309 176.117 0.115 0.000 1.006 43 I CA -0.631 60.748 61.300 0.130 0.000 1.265 43 I CB 1.033 39.176 38.000 0.238 0.000 1.387 43 I HN 0.229 nan 8.210 nan 0.000 0.475 44 K N 5.803 126.263 120.400 0.100 0.000 2.235 44 K HA 0.428 4.748 4.320 -0.000 0.000 0.266 44 K C -1.053 175.630 176.600 0.139 0.000 0.980 44 K CA -0.510 55.826 56.287 0.082 0.000 0.849 44 K CB 1.525 34.048 32.500 0.038 0.000 1.098 44 K HN 0.369 nan 8.250 nan 0.000 0.445 45 V N 5.362 125.367 119.914 0.152 0.000 2.387 45 V HA 0.062 4.182 4.120 -0.000 0.000 0.260 45 V C 1.159 177.330 176.094 0.129 0.000 1.054 45 V CA 0.231 62.643 62.300 0.187 0.000 0.967 45 V CB 0.319 32.254 31.823 0.187 0.000 1.036 45 V HN 1.066 nan 8.190 nan 0.000 0.481 46 T N 1.344 115.978 114.554 0.133 0.000 3.067 46 T HA 0.140 4.490 4.350 -0.000 0.000 0.257 46 T C 0.522 175.279 174.700 0.095 0.000 1.105 46 T CA 0.203 62.362 62.100 0.099 0.000 1.104 46 T CB 0.282 69.208 68.868 0.097 0.000 0.925 46 T HN 0.500 nan 8.240 nan 0.000 0.498 47 K N -0.471 120.000 120.400 0.118 0.000 2.543 47 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 47 K C 0.274 176.968 176.600 0.157 0.000 0.934 47 K CA -0.080 56.271 56.287 0.107 0.000 0.810 47 K CB 1.279 33.824 32.500 0.075 0.000 1.315 47 K HN 0.164 nan 8.250 nan 0.000 0.433 48 G N 1.560 110.457 108.800 0.162 0.000 2.157 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 48 G C 0.207 175.270 174.900 0.271 0.000 0.979 48 G CA -0.038 45.231 45.100 0.280 0.000 0.650 48 G HN 0.877 nan 8.290 nan 0.000 0.529 49 G N -0.071 108.811 108.800 0.136 0.000 2.437 49 G HA2 0.686 4.646 3.960 -0.000 0.000 0.319 49 G HA3 0.686 4.646 3.960 -0.000 0.000 0.319 49 G C -1.764 173.151 174.900 0.026 0.000 1.158 49 G CA -0.905 44.225 45.100 0.050 0.000 0.899 49 G HN 0.215 nan 8.290 nan 0.000 0.502 50 P HA 0.208 nan 4.420 nan 0.000 0.271 50 P C -0.074 177.124 177.300 -0.171 0.000 1.216 50 P CA -0.310 62.750 63.100 -0.068 0.000 0.776 50 P CB 0.723 32.383 31.700 -0.068 0.000 0.881 51 L N 5.105 126.148 121.223 -0.300 0.000 2.426 51 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 51 L C -1.030 175.441 176.870 -0.665 0.000 1.169 51 L CA -1.298 53.110 54.840 -0.721 0.000 0.836 51 L CB 0.308 41.671 42.059 -1.159 0.000 1.112 51 L HN 0.381 nan 8.230 nan 0.000 0.465 52 P HA -0.016 nan 4.420 nan 0.000 0.253 52 P C -0.667 176.503 177.300 -0.217 0.000 1.281 52 P CA 0.520 63.391 63.100 -0.381 0.000 0.792 52 P CB -0.199 31.327 31.700 -0.289 0.000 1.193 53 F N -3.314 116.484 119.950 -0.253 0.000 2.662 53 F HA 0.629 5.156 4.527 -0.000 0.000 0.312 53 F C -0.184 175.490 175.800 -0.210 0.000 1.113 53 F CA -2.080 55.769 58.000 -0.251 0.000 0.951 53 F CB 0.389 39.167 39.000 -0.370 0.000 1.344 53 F HN -0.397 nan 8.300 nan 0.000 0.462 54 S N 1.061 116.820 115.700 0.098 0.000 2.537 54 S HA 0.079 4.549 4.470 -0.000 0.000 0.286 54 S C 0.656 175.306 174.600 0.082 0.000 1.299 54 S CA -0.349 57.877 58.200 0.044 0.000 1.067 54 S CB -0.125 63.065 63.200 -0.016 0.000 0.864 54 S HN 0.670 nan 8.310 nan 0.000 0.494 55 F N 4.056 123.910 119.950 -0.159 0.000 2.408 55 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 55 F C 1.626 177.340 175.800 -0.144 0.000 1.090 55 F CA 1.396 59.209 58.000 -0.313 0.000 1.427 55 F CB -0.135 38.313 39.000 -0.919 0.000 1.070 55 F HN 0.657 nan 8.300 nan 0.000 0.549 56 D N 1.000 121.387 120.400 -0.022 0.000 2.190 56 D HA -0.248 4.392 4.640 -0.000 0.000 0.200 56 D C 2.285 178.714 176.300 0.213 0.000 0.992 56 D CA 2.021 56.050 54.000 0.049 0.000 0.854 56 D CB -0.574 40.118 40.800 -0.179 0.000 0.936 56 D HN 0.589 nan 8.370 nan 0.000 0.462 57 I N -2.369 118.236 120.570 0.059 0.000 3.001 57 I HA -0.078 4.092 4.170 -0.000 0.000 0.268 57 I C 1.853 177.984 176.117 0.024 0.000 1.267 57 I CA 0.726 62.133 61.300 0.177 0.000 1.472 57 I CB -0.212 37.749 38.000 -0.065 0.000 1.089 57 I HN -0.089 nan 8.210 nan 0.000 0.468 58 L N 0.418 121.473 121.223 -0.280 0.000 2.354 58 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 58 L C 2.535 179.215 176.870 -0.316 0.000 1.091 58 L CA 0.597 55.204 54.840 -0.389 0.000 0.828 58 L CB -0.796 40.776 42.059 -0.812 0.000 0.973 58 L HN 0.189 nan 8.230 nan 0.000 0.461 59 T N 1.408 115.778 114.554 -0.308 0.000 2.594 59 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 59 T C -0.604 174.081 174.700 -0.026 0.000 1.070 59 T CA 2.147 64.224 62.100 -0.038 0.000 1.166 59 T CB -1.201 67.791 68.868 0.206 0.000 0.862 59 T HN 0.291 nan 8.240 nan 0.000 0.436 60 P HA 0.046 nan 4.420 nan 0.000 0.239 60 P C 0.600 177.853 177.300 -0.077 0.000 1.184 60 P CA 0.777 63.755 63.100 -0.203 0.000 0.760 60 P CB -0.052 31.399 31.700 -0.414 0.000 0.884 61 N N -0.995 117.733 118.700 0.046 0.000 2.325 61 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 61 N C 0.817 176.460 175.510 0.221 0.000 1.088 61 N CA 0.102 53.288 53.050 0.226 0.000 0.879 61 N CB -0.025 38.574 38.487 0.187 0.000 0.983 61 N HN 0.192 nan 8.380 nan 0.000 0.471 67 V N 0.330 120.083 119.914 -0.269 0.000 3.444 67 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 67 V C 2.044 177.848 176.094 -0.483 0.000 1.188 67 V CA 1.526 63.465 62.300 -0.601 0.000 1.168 67 V CB -0.905 30.068 31.823 -1.417 0.000 0.810 67 V HN 0.725 nan 8.190 nan 0.000 0.500 68 A N 0.367 123.210 122.820 0.037 0.000 2.123 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 68 A C 1.153 178.817 177.584 0.134 0.000 1.152 68 A CA 0.447 52.647 52.037 0.271 0.000 0.728 68 A CB -0.379 19.019 19.000 0.664 0.000 0.814 68 A HN 0.600 nan 8.150 nan 0.000 0.464 69 I N 1.296 121.913 120.570 0.078 0.000 2.310 69 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 69 I C -0.765 175.372 176.117 0.035 0.000 1.073 69 I CA 0.160 61.485 61.300 0.042 0.000 1.216 69 I CB 1.075 39.114 38.000 0.066 0.000 1.415 69 I HN -0.059 nan 8.210 nan 0.000 0.480 70 T N 4.449 119.033 114.554 0.051 0.000 3.159 70 T HA 0.136 4.486 4.350 -0.000 0.000 0.343 70 T C -0.630 174.129 174.700 0.099 0.000 1.364 70 T CA -0.890 61.250 62.100 0.066 0.000 1.102 70 T CB 2.067 70.996 68.868 0.101 0.000 1.263 70 T HN 0.422 nan 8.240 nan 0.000 0.477 71 K N 2.837 123.257 120.400 0.032 0.000 2.292 71 K HA 0.255 4.575 4.320 -0.000 0.000 0.290 71 K C -1.121 175.475 176.600 -0.007 0.000 1.083 71 K CA -0.283 56.038 56.287 0.057 0.000 0.918 71 K CB 0.121 32.637 32.500 0.027 0.000 1.089 71 K HN 0.543 nan 8.250 nan 0.000 0.473 72 Y N 3.410 123.721 120.300 0.019 0.000 2.504 72 Y HA 0.035 4.585 4.550 -0.000 0.000 0.351 72 Y C 0.934 176.819 175.900 -0.025 0.000 0.988 72 Y CA 0.154 58.241 58.100 -0.022 0.000 1.239 72 Y CB 0.820 39.269 38.460 -0.019 0.000 1.128 72 Y HN 0.629 nan 8.280 nan 0.000 0.525 73 T N -1.218 113.292 114.554 -0.073 0.000 2.884 73 T HA 0.339 4.689 4.350 -0.000 0.000 0.277 73 T C 0.759 175.434 174.700 -0.042 0.000 0.976 73 T CA -0.271 61.811 62.100 -0.030 0.000 0.956 73 T CB 1.158 69.998 68.868 -0.047 0.000 1.113 73 T HN 0.550 nan 8.240 nan 0.000 0.554 74 S N -0.464 115.247 115.700 0.018 0.000 3.473 74 S HA -0.148 4.322 4.470 -0.000 0.000 0.339 74 S C 1.359 176.021 174.600 0.104 0.000 1.148 74 S CA 1.516 59.766 58.200 0.083 0.000 0.969 74 S CB -2.004 61.282 63.200 0.143 0.000 0.936 74 S HN 2.279 nan 8.310 nan 0.000 0.530 75 G N -0.093 108.750 108.800 0.071 0.000 2.155 75 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.257 75 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.257 75 G C 0.079 175.015 174.900 0.059 0.000 0.983 75 G CA 0.297 45.442 45.100 0.075 0.000 0.676 75 G HN 0.779 nan 8.290 nan 0.000 0.528 76 I N 3.044 123.621 120.570 0.013 0.000 2.587 76 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 76 I C -1.166 174.945 176.117 -0.010 0.000 1.134 76 I CA -1.617 59.651 61.300 -0.054 0.000 1.410 76 I CB 0.525 38.353 38.000 -0.288 0.000 1.392 76 I HN -0.030 nan 8.210 nan 0.000 0.545 77 P HA -0.090 nan 4.420 nan 0.000 0.262 77 P C -0.670 176.399 177.300 -0.384 0.000 1.182 77 P CA 0.066 63.077 63.100 -0.148 0.000 0.761 77 P CB 0.580 32.226 31.700 -0.090 0.000 0.795 78 D N 2.571 122.664 120.400 -0.511 0.000 2.456 78 D HA 0.015 4.655 4.640 -0.000 0.000 0.219 78 D C 0.942 176.921 176.300 -0.535 0.000 1.126 78 D CA -0.611 52.851 54.000 -0.897 0.000 0.890 78 D CB -0.171 40.237 40.800 -0.653 0.000 1.025 78 D HN 0.325 nan 8.370 nan 0.000 0.511 79 Y N 3.581 123.437 120.300 -0.741 0.000 2.193 79 Y HA -0.283 4.266 4.550 -0.000 0.000 0.285 79 Y C 1.119 176.502 175.900 -0.861 0.000 1.166 79 Y CA 1.776 59.410 58.100 -0.777 0.000 1.181 79 Y CB -0.016 37.863 38.460 -0.969 0.000 0.976 79 Y HN 0.353 nan 8.280 nan 0.000 0.520 80 F N -0.021 119.662 119.950 -0.445 0.000 2.118 80 F HA -0.078 4.449 4.527 -0.000 0.000 0.293 80 F C 2.261 177.836 175.800 -0.375 0.000 1.102 80 F CA 1.359 59.008 58.000 -0.585 0.000 1.247 80 F CB -0.540 38.133 39.000 -0.545 0.000 1.017 80 F HN -0.240 nan 8.300 nan 0.000 0.475 81 K N 0.248 120.642 120.400 -0.010 0.000 2.147 81 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 81 K C 1.921 178.541 176.600 0.033 0.000 1.049 81 K CA 1.178 57.552 56.287 0.145 0.000 0.936 81 K CB -0.345 32.234 32.500 0.132 0.000 0.722 81 K HN 0.406 nan 8.250 nan 0.000 0.446 82 Q N 0.161 119.874 119.800 -0.146 0.000 2.291 82 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 82 Q C 1.766 177.642 176.000 -0.207 0.000 0.970 82 Q CA 0.943 56.653 55.803 -0.155 0.000 0.876 82 Q CB 0.136 28.740 28.738 -0.225 0.000 0.935 82 Q HN 0.176 nan 8.270 nan 0.000 0.455 83 S N 0.028 115.511 115.700 -0.362 0.000 2.481 83 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 83 S C 0.282 174.723 174.600 -0.266 0.000 0.996 83 S CA 0.345 58.324 58.200 -0.368 0.000 0.942 83 S CB -0.005 62.954 63.200 -0.401 0.000 0.768 83 S HN 0.189 nan 8.310 nan 0.000 0.520 84 F N 2.114 122.105 119.950 0.068 0.000 2.382 84 F HA 0.240 4.766 4.527 -0.000 0.000 0.331 84 F C -0.920 174.899 175.800 0.032 0.000 1.121 84 F CA -2.177 55.860 58.000 0.062 0.000 1.183 84 F CB 0.373 39.420 39.000 0.079 0.000 1.207 84 F HN -0.067 nan 8.300 nan 0.000 0.555 85 P HA -0.053 nan 4.420 nan 0.000 0.236 85 P C 0.553 177.992 177.300 0.232 0.000 1.177 85 P CA 0.965 64.222 63.100 0.262 0.000 0.773 85 P CB 0.239 32.019 31.700 0.133 0.000 0.878 86 E N 0.518 120.799 120.200 0.136 0.000 2.077 86 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 86 E C 1.455 178.106 176.600 0.085 0.000 0.989 86 E CA 1.508 57.956 56.400 0.079 0.000 0.800 86 E CB -0.787 28.928 29.700 0.026 0.000 0.746 86 E HN 0.372 nan 8.360 nan 0.000 0.452 87 G N -0.784 108.040 108.800 0.040 0.000 2.548 87 G HA2 0.024 3.984 3.960 -0.000 0.000 0.208 87 G HA3 0.024 3.984 3.960 -0.000 0.000 0.208 87 G C -0.563 174.324 174.900 -0.022 0.000 1.308 87 G CA -0.496 44.563 45.100 -0.068 0.000 0.924 87 G HN 0.426 nan 8.290 nan 0.000 0.540 88 F N -2.616 117.332 119.950 -0.002 0.000 2.817 88 F HA 0.885 5.412 4.527 -0.000 0.000 0.317 88 F C -0.095 175.793 175.800 0.145 0.000 1.168 88 F CA -0.183 57.849 58.000 0.053 0.000 0.911 88 F CB 1.198 40.235 39.000 0.061 0.000 1.337 88 F HN 1.476 nan 8.300 nan 0.000 0.464 89 T N -1.530 113.310 114.554 0.478 0.000 2.901 89 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 89 T C -1.661 173.361 174.700 0.535 0.000 1.084 89 T CA -0.612 61.671 62.100 0.305 0.000 1.008 89 T CB 2.501 71.431 68.868 0.104 0.000 1.170 89 T HN 1.439 nan 8.240 nan 0.000 0.509 90 W N 0.591 122.036 121.300 0.242 0.000 3.213 90 W HA 0.708 5.368 4.660 -0.000 0.000 0.318 90 W C -1.494 175.031 176.519 0.009 0.000 1.248 90 W CA -0.972 56.454 57.345 0.136 0.000 1.187 90 W CB 1.010 30.595 29.460 0.208 0.000 1.403 90 W HN 1.056 nan 8.180 nan 0.000 0.556 91 E N 2.138 122.490 120.200 0.253 0.000 2.317 91 E HA 0.798 5.147 4.350 -0.000 0.000 0.270 91 E C -1.432 175.267 176.600 0.165 0.000 0.885 91 E CA -1.139 55.329 56.400 0.112 0.000 0.760 91 E CB 3.672 33.386 29.700 0.024 0.000 1.227 91 E HN 0.560 nan 8.360 nan 0.000 0.434 92 R N 1.071 121.666 120.500 0.157 0.000 2.663 92 R HA 0.412 4.752 4.340 -0.000 0.000 0.267 92 R C -1.669 174.678 176.300 0.079 0.000 1.038 92 R CA -0.400 55.764 56.100 0.108 0.000 0.886 92 R CB 2.621 33.041 30.300 0.199 0.000 1.249 92 R HN 0.665 nan 8.270 nan 0.000 0.463 93 T N 1.815 116.386 114.554 0.030 0.000 2.881 93 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 93 T C -1.117 173.585 174.700 0.003 0.000 1.000 93 T CA -0.391 61.740 62.100 0.052 0.000 0.978 93 T CB 1.807 70.713 68.868 0.062 0.000 0.997 93 T HN 0.476 nan 8.240 nan 0.000 0.443 94 T N 3.536 118.110 114.554 0.032 0.000 2.779 94 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 94 T C -0.268 174.355 174.700 -0.127 0.000 0.987 94 T CA -0.459 61.600 62.100 -0.070 0.000 0.966 94 T CB 0.336 69.184 68.868 -0.034 0.000 0.933 94 T HN 0.328 nan 8.240 nan 0.000 0.442 95 I N 3.818 124.231 120.570 -0.261 0.000 2.328 95 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 95 I C -0.519 175.366 176.117 -0.386 0.000 1.012 95 I CA -0.661 60.390 61.300 -0.415 0.000 1.195 95 I CB 0.495 38.287 38.000 -0.347 0.000 1.350 95 I HN 0.544 nan 8.210 nan 0.000 0.464 96 Y N 3.897 123.989 120.300 -0.346 0.000 2.301 96 Y HA 0.137 4.686 4.550 -0.000 0.000 0.325 96 Y C 1.709 177.497 175.900 -0.187 0.000 1.203 96 Y CA -0.397 57.588 58.100 -0.192 0.000 1.255 96 Y CB 0.896 39.233 38.460 -0.204 0.000 1.232 96 Y HN 0.684 nan 8.280 nan 0.000 0.501 97 E N -0.312 119.917 120.200 0.049 0.000 2.265 97 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 97 E C 0.043 176.649 176.600 0.010 0.000 0.996 97 E CA 1.468 57.878 56.400 0.016 0.000 0.832 97 E CB -0.179 29.543 29.700 0.037 0.000 0.756 97 E HN 0.715 nan 8.360 nan 0.000 0.491 98 D N -0.333 120.078 120.400 0.018 0.000 2.460 98 D HA 0.171 4.811 4.640 -0.000 0.000 0.229 98 D C 1.109 177.380 176.300 -0.048 0.000 1.170 98 D CA 0.123 54.119 54.000 -0.007 0.000 0.827 98 D CB 0.438 41.239 40.800 0.002 0.000 0.973 98 D HN 0.318 nan 8.370 nan 0.000 0.496 99 G N -0.856 107.895 108.800 -0.081 0.000 2.175 99 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.244 99 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.244 99 G C 0.475 175.286 174.900 -0.150 0.000 0.982 99 G CA -0.066 44.992 45.100 -0.070 0.000 0.641 99 G HN 0.823 nan 8.290 nan 0.000 0.527 100 A N -0.383 122.218 122.820 -0.365 0.000 2.340 100 A HA 0.784 5.103 4.320 -0.000 0.000 0.268 100 A C -0.543 176.720 177.584 -0.535 0.000 1.100 100 A CA -0.057 51.571 52.037 -0.682 0.000 0.803 100 A CB 0.547 18.480 19.000 -1.778 0.000 1.043 100 A HN 0.804 nan 8.150 nan 0.000 0.488 101 Y N -0.123 119.992 120.300 -0.308 0.000 2.442 101 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 101 Y C -0.420 175.531 175.900 0.084 0.000 0.976 101 Y CA -0.551 57.525 58.100 -0.039 0.000 1.040 101 Y CB 2.283 40.729 38.460 -0.023 0.000 1.228 101 Y HN 0.670 nan 8.280 nan 0.000 0.451 102 L N 2.703 124.116 121.223 0.316 0.000 2.439 102 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 102 L C -1.166 175.836 176.870 0.220 0.000 0.972 102 L CA -0.132 54.899 54.840 0.318 0.000 0.836 102 L CB 1.660 43.974 42.059 0.424 0.000 1.255 102 L HN 0.653 nan 8.230 nan 0.000 0.404 103 T N 2.326 116.982 114.554 0.170 0.000 2.823 103 T HA 0.617 4.967 4.350 -0.000 0.000 0.279 103 T C -0.553 174.198 174.700 0.085 0.000 0.998 103 T CA -0.352 61.817 62.100 0.115 0.000 0.994 103 T CB 1.641 70.558 68.868 0.081 0.000 0.960 103 T HN 0.576 nan 8.240 nan 0.000 0.448 104 T N 2.977 117.572 114.554 0.069 0.000 2.876 104 T HA 0.612 4.961 4.350 -0.000 0.000 0.289 104 T C -0.931 173.693 174.700 -0.127 0.000 1.014 104 T CA -0.829 61.267 62.100 -0.007 0.000 0.986 104 T CB 1.921 70.825 68.868 0.061 0.000 1.021 104 T HN 0.465 nan 8.240 nan 0.000 0.458 105 Q N 2.162 121.823 119.800 -0.232 0.000 2.321 105 Q HA 0.544 4.884 4.340 -0.000 0.000 0.270 105 Q C -1.436 174.285 176.000 -0.464 0.000 1.032 105 Q CA -0.594 55.037 55.803 -0.286 0.000 0.784 105 Q CB 1.600 30.247 28.738 -0.151 0.000 1.264 105 Q HN 0.550 nan 8.270 nan 0.000 0.448 106 Q N 2.554 121.937 119.800 -0.695 0.000 2.359 106 Q HA 0.404 4.744 4.340 -0.000 0.000 0.274 106 Q C -1.626 174.101 176.000 -0.455 0.000 1.074 106 Q CA -0.422 54.927 55.803 -0.756 0.000 0.810 106 Q CB 2.184 29.962 28.738 -1.600 0.000 1.342 106 Q HN 0.913 nan 8.270 nan 0.000 0.427 107 E N 1.627 121.681 120.200 -0.243 0.000 2.222 107 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 107 E C -1.413 175.144 176.600 -0.072 0.000 0.884 107 E CA -0.368 55.960 56.400 -0.121 0.000 0.764 107 E CB 1.724 31.387 29.700 -0.062 0.000 1.169 107 E HN 0.478 nan 8.360 nan 0.000 0.413 108 T N 4.577 119.036 114.554 -0.157 0.000 2.812 108 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 108 T C -0.891 173.751 174.700 -0.096 0.000 0.990 108 T CA -0.818 61.202 62.100 -0.134 0.000 0.960 108 T CB 0.978 69.485 68.868 -0.600 0.000 0.948 108 T HN 0.476 nan 8.240 nan 0.000 0.438 109 K N 1.964 122.410 120.400 0.077 0.000 2.400 109 K HA 0.829 5.149 4.320 -0.000 0.000 0.246 109 K C -1.607 175.046 176.600 0.089 0.000 0.995 109 K CA -1.189 55.163 56.287 0.108 0.000 0.840 109 K CB 1.867 34.403 32.500 0.059 0.000 1.293 109 K HN 0.342 nan 8.250 nan 0.000 0.445 110 L N 1.653 122.903 121.223 0.045 0.000 2.349 110 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 110 L C -1.704 175.115 176.870 -0.085 0.000 0.996 110 L CA -0.050 54.693 54.840 -0.160 0.000 0.825 110 L CB 1.588 43.329 42.059 -0.531 0.000 1.243 110 L HN 0.823 nan 8.230 nan 0.000 0.412 111 D N 4.372 124.721 120.400 -0.085 0.000 2.454 111 D HA 0.591 5.231 4.640 -0.000 0.000 0.247 111 D C 0.680 176.943 176.300 -0.062 0.000 1.129 111 D CA 0.897 54.867 54.000 -0.050 0.000 0.877 111 D CB 1.089 41.872 40.800 -0.029 0.000 1.082 111 D HN 0.892 nan 8.370 nan 0.000 0.537 112 G N 4.944 113.710 108.800 -0.056 0.000 2.557 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 112 G C 0.533 175.387 174.900 -0.077 0.000 1.162 112 G CA 0.397 45.467 45.100 -0.051 0.000 0.964 112 G HN 0.740 nan 8.290 nan 0.000 0.541 113 N N -0.646 118.012 118.700 -0.070 0.000 2.328 113 N HA 0.413 5.153 4.740 -0.000 0.000 0.247 113 N C -0.028 175.424 175.510 -0.098 0.000 1.165 113 N CA 0.173 53.173 53.050 -0.083 0.000 0.873 113 N CB 0.696 39.154 38.487 -0.049 0.000 1.125 113 N HN 0.714 nan 8.380 nan 0.000 0.513 114 C N 1.587 120.820 119.300 -0.110 0.000 2.301 114 C HA 0.483 4.942 4.460 -0.000 0.000 0.323 114 C C -0.032 174.862 174.990 -0.159 0.000 1.265 114 C CA -0.907 58.038 59.018 -0.122 0.000 1.503 114 C CB -0.449 27.237 27.740 -0.090 0.000 2.195 114 C HN 0.452 nan 8.230 nan 0.000 0.477 115 L N 6.385 127.483 121.223 -0.208 0.000 2.319 115 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 115 L C -0.203 176.455 176.870 -0.352 0.000 1.099 115 L CA -0.128 54.564 54.840 -0.246 0.000 0.828 115 L CB 1.275 43.186 42.059 -0.246 0.000 1.150 115 L HN 0.430 nan 8.230 nan 0.000 0.442 116 V N 4.345 124.150 119.914 -0.182 0.000 2.409 116 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 116 V C -0.582 175.577 176.094 0.108 0.000 1.020 116 V CA -0.580 61.663 62.300 -0.095 0.000 0.848 116 V CB 1.174 33.020 31.823 0.039 0.000 0.990 116 V HN 0.445 nan 8.190 nan 0.000 0.430 117 Y N 3.195 123.540 120.300 0.075 0.000 2.352 117 Y HA 0.513 5.063 4.550 -0.000 0.000 0.339 117 Y C 0.467 176.437 175.900 0.117 0.000 0.992 117 Y CA -1.038 57.105 58.100 0.071 0.000 1.100 117 Y CB 1.919 40.428 38.460 0.081 0.000 1.192 117 Y HN 0.512 nan 8.280 nan 0.000 0.458 118 N N 4.727 123.557 118.700 0.216 0.000 2.448 118 N HA 0.464 5.204 4.740 -0.000 0.000 0.279 118 N C -1.377 174.146 175.510 0.022 0.000 1.025 118 N CA -0.329 52.807 53.050 0.143 0.000 0.898 118 N CB 2.074 40.605 38.487 0.072 0.000 1.303 118 N HN 0.581 nan 8.380 nan 0.000 0.495 119 I N 1.501 122.091 120.570 0.034 0.000 2.474 119 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 119 I C -0.080 176.010 176.117 -0.045 0.000 1.005 119 I CA -0.638 60.629 61.300 -0.055 0.000 1.113 119 I CB 1.942 39.941 38.000 -0.002 0.000 1.289 119 I HN 0.046 nan 8.210 nan 0.000 0.436 120 K N 6.508 126.853 120.400 -0.092 0.000 2.345 120 K HA 0.743 5.063 4.320 -0.000 0.000 0.255 120 K C -1.254 175.314 176.600 -0.053 0.000 0.934 120 K CA -0.587 55.658 56.287 -0.069 0.000 0.801 120 K CB 2.759 35.217 32.500 -0.069 0.000 1.137 120 K HN 0.469 nan 8.250 nan 0.000 0.424 121 I N 3.653 124.204 120.570 -0.032 0.000 2.647 121 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 121 I C -1.132 175.009 176.117 0.040 0.000 1.078 121 I CA -0.909 60.410 61.300 0.033 0.000 1.048 121 I CB 1.904 39.981 38.000 0.128 0.000 1.239 121 I HN 0.354 nan 8.210 nan 0.000 0.421 122 L N 4.820 126.092 121.223 0.081 0.000 2.439 122 L HA 0.704 5.044 4.340 -0.000 0.000 0.270 122 L C -0.264 176.698 176.870 0.152 0.000 0.972 122 L CA -0.431 54.467 54.840 0.096 0.000 0.836 122 L CB 2.078 44.175 42.059 0.063 0.000 1.255 122 L HN 0.705 nan 8.230 nan 0.000 0.404 123 G N 1.577 110.490 108.800 0.189 0.000 2.524 123 G HA2 0.726 4.686 3.960 -0.000 0.000 0.310 123 G HA3 0.726 4.686 3.960 -0.000 0.000 0.310 123 G C -0.974 174.103 174.900 0.295 0.000 1.279 123 G CA -0.544 44.733 45.100 0.294 0.000 0.974 123 G HN 0.817 nan 8.290 nan 0.000 0.484 124 C N 0.096 119.587 119.300 0.318 0.000 3.318 124 C HA 0.758 5.218 4.460 -0.000 0.000 0.322 124 C C 0.271 175.341 174.990 0.133 0.000 1.398 124 C CA -1.033 58.121 59.018 0.227 0.000 1.339 124 C CB 1.305 29.123 27.740 0.129 0.000 1.668 124 C HN 0.841 nan 8.230 nan 0.000 0.462 125 N N -0.855 117.918 118.700 0.121 0.000 2.741 125 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 125 N C -0.796 174.692 175.510 -0.037 0.000 1.115 125 N CA 1.116 54.196 53.050 0.050 0.000 0.724 125 N CB -1.594 36.927 38.487 0.057 0.000 1.090 125 N HN 0.804 nan 8.380 nan 0.000 0.558 126 F N 1.926 121.866 119.950 -0.016 0.000 2.472 126 F HA 0.221 4.748 4.527 -0.000 0.000 0.364 126 F C -1.229 174.549 175.800 -0.037 0.000 1.090 126 F CA -1.552 56.403 58.000 -0.075 0.000 1.188 126 F CB 0.398 39.307 39.000 -0.152 0.000 1.105 126 F HN -0.092 nan 8.300 nan 0.000 0.536 127 P HA 0.013 nan 4.420 nan 0.000 0.267 127 P C -2.056 175.292 177.300 0.080 0.000 1.205 127 P CA -1.168 61.972 63.100 0.065 0.000 0.765 127 P CB 0.625 32.345 31.700 0.032 0.000 0.828 128 P HA -0.138 nan 4.420 nan 0.000 0.218 128 P C 0.563 177.887 177.300 0.041 0.000 1.149 128 P CA 1.353 64.488 63.100 0.059 0.000 0.817 128 P CB 0.224 31.955 31.700 0.053 0.000 0.785 129 N N -0.325 118.396 118.700 0.034 0.000 2.235 129 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 129 N C 1.077 176.599 175.510 0.019 0.000 1.122 129 N CA 0.141 53.204 53.050 0.023 0.000 0.845 129 N CB 0.496 38.994 38.487 0.019 0.000 1.004 129 N HN 0.131 nan 8.380 nan 0.000 0.499 130 G N 1.612 110.428 108.800 0.026 0.000 2.562 130 G HA2 0.181 4.141 3.960 -0.000 0.000 0.275 130 G HA3 0.181 4.141 3.960 -0.000 0.000 0.275 130 G C -1.121 173.784 174.900 0.008 0.000 1.196 130 G CA -0.825 44.287 45.100 0.020 0.000 0.908 130 G HN -0.059 nan 8.290 nan 0.000 0.524 131 P HA -0.084 nan 4.420 nan 0.000 0.219 131 P C 1.175 178.454 177.300 -0.036 0.000 1.146 131 P CA 0.414 63.498 63.100 -0.026 0.000 0.808 131 P CB 0.086 31.762 31.700 -0.040 0.000 0.779 135 K N 0.961 121.350 120.400 -0.019 0.000 3.148 135 K HA -0.229 4.091 4.320 -0.000 0.000 0.267 135 K C 0.405 176.990 176.600 -0.026 0.000 0.996 135 K CA 0.983 57.257 56.287 -0.022 0.000 0.737 135 K CB -0.961 31.526 32.500 -0.021 0.000 1.308 135 K HN 0.175 nan 8.250 nan 0.000 0.470 136 K N 0.244 120.622 120.400 -0.036 0.000 2.358 136 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 136 K C 0.720 177.282 176.600 -0.063 0.000 1.030 136 K CA 0.544 56.806 56.287 -0.042 0.000 1.097 136 K CB 0.623 33.100 32.500 -0.037 0.000 0.862 136 K HN 0.465 nan 8.250 nan 0.000 0.534 137 T N -0.654 113.850 114.554 -0.082 0.000 2.899 137 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 137 T C 0.411 175.047 174.700 -0.105 0.000 1.033 137 T CA -0.469 61.554 62.100 -0.128 0.000 1.084 137 T CB 1.245 69.994 68.868 -0.199 0.000 0.979 137 T HN 0.034 nan 8.240 nan 0.000 0.532 138 Q N 0.964 120.691 119.800 -0.121 0.000 2.318 138 Q HA 0.479 4.819 4.340 -0.000 0.000 0.371 138 Q C 0.575 176.538 176.000 -0.062 0.000 0.896 138 Q CA -0.532 55.229 55.803 -0.069 0.000 1.134 138 Q CB 0.722 29.428 28.738 -0.054 0.000 1.329 138 Q HN 1.266 nan 8.270 nan 0.000 0.413 139 G N 0.386 109.114 108.800 -0.119 0.000 2.712 139 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.683 139 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.683 139 G C -1.341 173.471 174.900 -0.147 0.000 1.320 139 G CA -1.073 43.985 45.100 -0.070 0.000 0.847 139 G HN 0.254 nan 8.290 nan 0.000 0.553 140 W N 0.048 121.400 121.300 0.088 0.000 2.516 140 W HA 0.653 5.313 4.660 -0.000 0.000 0.343 140 W C 0.499 177.073 176.519 0.092 0.000 1.094 140 W CA -0.428 56.972 57.345 0.092 0.000 1.250 140 W CB 1.353 30.858 29.460 0.075 0.000 1.308 140 W HN 0.812 nan 8.180 nan 0.000 0.588 141 E N 3.334 123.762 120.200 0.380 0.000 2.349 141 E HA 0.289 4.638 4.350 -0.000 0.000 0.262 141 E C -1.977 174.745 176.600 0.205 0.000 1.088 141 E CA -1.758 54.785 56.400 0.238 0.000 0.899 141 E CB 0.392 30.200 29.700 0.179 0.000 1.044 141 E HN -0.021 nan 8.360 nan 0.000 0.420 142 P HA 0.049 nan 4.420 nan 0.000 0.271 142 P C -0.546 176.793 177.300 0.064 0.000 1.233 142 P CA -0.330 62.824 63.100 0.090 0.000 0.789 142 P CB 0.363 32.096 31.700 0.056 0.000 0.951 143 C N -0.711 118.616 119.300 0.045 0.000 3.154 143 C HA 0.738 5.197 4.460 -0.000 0.000 0.312 143 C C -0.484 174.510 174.990 0.007 0.000 1.349 143 C CA -0.849 58.184 59.018 0.024 0.000 1.518 143 C CB 1.254 29.000 27.740 0.011 0.000 1.934 143 C HN 0.761 nan 8.230 nan 0.000 0.462 144 C N 2.020 121.321 119.300 0.002 0.000 2.344 144 C HA 0.674 5.134 4.460 -0.000 0.000 0.326 144 C C 0.019 175.047 174.990 0.064 0.000 1.201 144 C CA 0.173 59.190 59.018 -0.002 0.000 1.410 144 C CB -0.529 27.181 27.740 -0.051 0.000 2.070 144 C HN 1.091 nan 8.230 nan 0.000 0.445 148 Y N -1.982 118.091 120.300 -0.378 0.000 2.592 148 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 148 Y C -0.469 175.362 175.900 -0.114 0.000 1.136 148 Y CA -1.205 56.786 58.100 -0.182 0.000 1.042 148 Y CB 1.198 39.653 38.460 -0.007 0.000 1.325 148 Y HN 0.548 nan 8.280 nan 0.000 0.457 149 T N 0.361 114.923 114.554 0.014 0.000 2.913 149 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 149 T C -0.533 174.192 174.700 0.042 0.000 1.008 149 T CA -0.729 61.328 62.100 -0.071 0.000 1.067 149 T CB 1.826 70.665 68.868 -0.047 0.000 0.996 149 T HN 0.992 nan 8.240 nan 0.000 0.513 150 R N 0.938 121.427 120.500 -0.020 0.000 2.563 150 R HA 0.267 4.607 4.340 -0.000 0.000 0.262 150 R C -1.270 175.031 176.300 0.002 0.000 1.128 150 R CA -0.403 55.718 56.100 0.036 0.000 0.969 150 R CB 0.955 31.306 30.300 0.086 0.000 1.251 150 R HN 0.827 nan 8.270 nan 0.000 0.442 151 D N 3.103 123.513 120.400 0.018 0.000 2.737 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 151 D C 0.712 177.018 176.300 0.010 0.000 1.155 151 D CA 2.092 56.100 54.000 0.014 0.000 0.667 151 D CB -0.939 39.869 40.800 0.013 0.000 1.060 151 D HN 1.080 nan 8.370 nan 0.000 0.427 152 G N -2.189 106.615 108.800 0.007 0.000 2.179 152 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 152 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 152 G C 0.480 175.392 174.900 0.020 0.000 0.977 152 G CA 1.166 46.277 45.100 0.018 0.000 0.641 152 G HN 1.216 nan 8.290 nan 0.000 0.533 153 V N -2.791 117.103 119.914 -0.033 0.000 3.181 153 V HA 0.934 5.054 4.120 -0.000 0.000 0.314 153 V C 0.050 175.964 176.094 -0.300 0.000 1.173 153 V CA -1.393 60.856 62.300 -0.085 0.000 1.052 153 V CB 2.018 33.827 31.823 -0.023 0.000 1.123 153 V HN 0.805 nan 8.190 nan 0.000 0.454 154 L N 1.188 122.089 121.223 -0.537 0.000 2.307 154 L HA 0.790 5.130 4.340 -0.000 0.000 0.284 154 L C -0.332 176.354 176.870 -0.306 0.000 1.023 154 L CA 0.217 54.700 54.840 -0.595 0.000 0.810 154 L CB 0.826 42.226 42.059 -1.098 0.000 1.231 154 L HN 0.997 nan 8.230 nan 0.000 0.423 155 C N 2.768 121.786 119.300 -0.469 0.000 2.470 155 C HA 0.977 5.437 4.460 -0.000 0.000 0.341 155 C C 0.517 175.181 174.990 -0.543 0.000 1.190 155 C CA -0.520 58.167 59.018 -0.552 0.000 1.904 155 C CB 1.047 28.280 27.740 -0.845 0.000 2.354 155 C HN 0.992 nan 8.230 nan 0.000 0.509 156 G N 0.885 109.491 108.800 -0.324 0.000 2.667 156 G HA2 0.672 4.632 3.960 -0.000 0.000 0.298 156 G HA3 0.672 4.632 3.960 -0.000 0.000 0.298 156 G C -2.004 172.868 174.900 -0.046 0.000 1.377 156 G CA -0.217 44.809 45.100 -0.124 0.000 0.964 156 G HN 0.696 nan 8.290 nan 0.000 0.493 157 Q N -0.099 119.741 119.800 0.067 0.000 2.315 157 Q HA 0.671 5.011 4.340 -0.000 0.000 0.273 157 Q C -1.357 174.705 176.000 0.103 0.000 1.053 157 Q CA -0.724 55.167 55.803 0.147 0.000 0.817 157 Q CB 3.031 31.938 28.738 0.281 0.000 1.326 157 Q HN 0.558 nan 8.270 nan 0.000 0.423 158 T N 1.495 116.104 114.554 0.091 0.000 2.923 158 T HA 0.546 4.896 4.350 -0.000 0.000 0.311 158 T C -0.674 174.014 174.700 -0.019 0.000 1.183 158 T CA -0.600 61.512 62.100 0.021 0.000 1.020 158 T CB 1.233 70.093 68.868 -0.013 0.000 1.165 158 T HN 0.335 nan 8.240 nan 0.000 0.482 162 L N 2.318 123.575 121.223 0.056 0.000 2.326 162 L HA 0.379 4.719 4.340 -0.000 0.000 0.278 162 L C 0.329 177.145 176.870 -0.090 0.000 1.092 162 L CA -0.398 54.252 54.840 -0.318 0.000 0.810 162 L CB 1.344 43.076 42.059 -0.546 0.000 1.153 162 L HN 0.733 nan 8.230 nan 0.000 0.439 163 K N 2.095 122.411 120.400 -0.140 0.000 2.205 163 K HA 0.397 4.716 4.320 -0.000 0.000 0.279 163 K C -0.983 175.479 176.600 -0.230 0.000 1.027 163 K CA -0.452 55.692 56.287 -0.238 0.000 0.932 163 K CB 1.080 33.503 32.500 -0.129 0.000 1.032 163 K HN 0.486 nan 8.250 nan 0.000 0.466 164 C N 1.535 120.672 119.300 -0.272 0.000 2.529 164 C HA 0.436 4.896 4.460 -0.000 0.000 0.329 164 C C 1.832 176.735 174.990 -0.146 0.000 1.194 164 C CA -0.729 58.188 59.018 -0.169 0.000 1.779 164 C CB 1.154 28.812 27.740 -0.138 0.000 2.322 164 C HN 1.005 nan 8.230 nan 0.000 0.500 165 A N 1.609 124.373 122.820 -0.094 0.000 1.978 165 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 165 A C 1.666 179.212 177.584 -0.063 0.000 1.170 165 A CA 2.393 54.389 52.037 -0.069 0.000 0.636 165 A CB -0.488 18.484 19.000 -0.047 0.000 0.810 165 A HN 0.975 nan 8.150 nan 0.000 0.448 166 D N -2.060 118.302 120.400 -0.063 0.000 2.378 166 D HA 0.244 4.884 4.640 -0.000 0.000 0.227 166 D C 1.189 177.457 176.300 -0.053 0.000 1.012 166 D CA 1.041 55.013 54.000 -0.047 0.000 0.905 166 D CB -0.660 40.118 40.800 -0.037 0.000 0.895 166 D HN 0.850 nan 8.370 nan 0.000 0.532 167 G N -0.544 108.202 108.800 -0.090 0.000 2.176 167 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.232 167 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.232 167 G C 0.210 175.038 174.900 -0.121 0.000 0.986 167 G CA -0.104 44.942 45.100 -0.090 0.000 0.643 167 G HN 0.402 nan 8.290 nan 0.000 0.522 168 N N 0.506 119.127 118.700 -0.133 0.000 2.408 168 N HA 0.516 5.256 4.740 -0.000 0.000 0.260 168 N C -0.316 175.041 175.510 -0.255 0.000 1.242 168 N CA 0.096 53.097 53.050 -0.083 0.000 0.959 168 N CB 0.407 38.873 38.487 -0.034 0.000 1.201 168 N HN 0.399 nan 8.380 nan 0.000 0.511 169 H N 0.174 119.245 119.070 0.002 0.000 2.821 169 H HA 0.357 4.913 4.556 -0.000 0.000 0.373 169 H C -0.896 174.440 175.328 0.013 0.000 1.165 169 H CA -0.653 55.398 56.048 0.004 0.000 1.154 169 H CB 2.496 32.270 29.762 0.020 0.000 1.765 169 H HN 0.254 nan 8.280 nan 0.000 0.549 170 L N 2.502 123.803 121.223 0.129 0.000 2.319 170 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 170 L C 0.243 177.212 176.870 0.163 0.000 1.005 170 L CA -0.292 54.618 54.840 0.117 0.000 0.828 170 L CB 1.194 43.304 42.059 0.085 0.000 1.227 170 L HN 0.744 nan 8.230 nan 0.000 0.415 171 T N 1.590 116.228 114.554 0.140 0.000 2.927 171 T HA 0.784 5.133 4.350 -0.000 0.000 0.281 171 T C 0.076 174.810 174.700 0.056 0.000 0.998 171 T CA -0.218 61.952 62.100 0.116 0.000 1.019 171 T CB 1.347 70.250 68.868 0.059 0.000 1.061 171 T HN 0.986 nan 8.240 nan 0.000 0.518 172 C N 0.409 119.698 119.300 -0.018 0.000 3.318 172 C HA 0.810 5.270 4.460 -0.000 0.000 0.322 172 C C -1.239 173.696 174.990 -0.092 0.000 1.398 172 C CA -0.999 57.893 59.018 -0.210 0.000 1.339 172 C CB 0.751 28.066 27.740 -0.708 0.000 1.668 172 C HN 1.199 nan 8.230 nan 0.000 0.462 173 H N 0.984 119.916 119.070 -0.229 0.000 2.658 173 H HA 0.795 5.351 4.556 -0.000 0.000 0.337 173 H C -1.637 173.599 175.328 -0.154 0.000 1.009 173 H CA -0.861 55.099 56.048 -0.145 0.000 1.231 173 H CB 1.156 30.858 29.762 -0.100 0.000 1.508 173 H HN 0.691 nan 8.280 nan 0.000 0.517 174 L N 5.584 126.905 121.223 0.164 0.000 2.295 174 L HA 0.498 4.838 4.340 -0.000 0.000 0.285 174 L C 0.235 177.093 176.870 -0.019 0.000 1.035 174 L CA -0.166 54.660 54.840 -0.023 0.000 0.806 174 L CB 1.116 43.118 42.059 -0.095 0.000 1.214 174 L HN 0.540 nan 8.230 nan 0.000 0.426 175 R N 1.842 122.268 120.500 -0.123 0.000 2.371 175 R HA 0.647 4.987 4.340 -0.000 0.000 0.312 175 R C -0.988 175.236 176.300 -0.127 0.000 0.980 175 R CA -0.464 55.562 56.100 -0.124 0.000 0.867 175 R CB 1.613 31.801 30.300 -0.185 0.000 1.163 175 R HN 0.548 nan 8.270 nan 0.000 0.492 176 T N 1.005 115.445 114.554 -0.189 0.000 2.887 176 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 176 T C -0.280 174.172 174.700 -0.412 0.000 1.021 176 T CA -0.575 61.325 62.100 -0.333 0.000 1.000 176 T CB 2.113 70.621 68.868 -0.601 0.000 1.034 176 T HN 0.266 nan 8.240 nan 0.000 0.467 177 T N 2.723 117.061 114.554 -0.361 0.000 2.809 177 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 177 T C -1.186 173.380 174.700 -0.224 0.000 0.992 177 T CA -0.475 61.467 62.100 -0.263 0.000 0.957 177 T CB 0.286 69.095 68.868 -0.099 0.000 0.942 177 T HN 0.428 nan 8.240 nan 0.000 0.439 178 Y N 2.284 122.609 120.300 0.042 0.000 2.330 178 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 178 Y C 0.983 176.999 175.900 0.194 0.000 1.036 178 Y CA -1.050 57.163 58.100 0.189 0.000 1.125 178 Y CB 1.167 39.709 38.460 0.138 0.000 1.194 178 Y HN 0.290 nan 8.280 nan 0.000 0.469 179 R N 2.023 122.789 120.500 0.444 0.000 2.371 179 R HA 0.319 4.658 4.340 -0.000 0.000 0.312 179 R C -0.474 176.014 176.300 0.314 0.000 0.980 179 R CA -0.576 55.723 56.100 0.331 0.000 0.867 179 R CB 1.725 32.151 30.300 0.211 0.000 1.163 179 R HN 0.619 nan 8.270 nan 0.000 0.492 180 S N 1.420 117.245 115.700 0.208 0.000 2.579 180 S HA 0.058 4.528 4.470 -0.000 0.000 0.275 180 S C 0.876 175.487 174.600 0.019 0.000 1.345 180 S CA -0.124 58.038 58.200 -0.063 0.000 1.031 180 S CB 0.717 63.609 63.200 -0.513 0.000 0.892 180 S HN 0.583 nan 8.310 nan 0.000 0.529 181 K N 1.523 121.927 120.400 0.008 0.000 2.404 181 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 181 K C 0.337 176.928 176.600 -0.016 0.000 1.023 181 K CA 0.270 56.566 56.287 0.015 0.000 1.094 181 K CB 0.208 32.723 32.500 0.026 0.000 0.841 181 K HN 0.448 nan 8.250 nan 0.000 0.523 182 K N 0.865 121.229 120.400 -0.061 0.000 2.098 182 K HA 0.336 4.656 4.320 -0.000 0.000 0.257 182 K C -0.303 176.270 176.600 -0.044 0.000 0.999 182 K CA -0.506 55.745 56.287 -0.060 0.000 0.924 182 K CB 1.367 33.805 32.500 -0.103 0.000 1.028 182 K HN -0.016 nan 8.250 nan 0.000 0.466 183 A N 1.135 123.939 122.820 -0.027 0.000 2.445 183 A HA 0.262 4.582 4.320 -0.000 0.000 0.242 183 A C 1.142 178.718 177.584 -0.014 0.000 1.075 183 A CA 0.531 52.561 52.037 -0.012 0.000 0.777 183 A CB 0.444 19.440 19.000 -0.006 0.000 1.013 183 A HN 0.895 nan 8.150 nan 0.000 0.493 184 A N 1.943 124.765 122.820 0.004 0.000 1.940 184 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 184 A C 1.985 179.572 177.584 0.005 0.000 1.176 184 A CA 2.111 54.157 52.037 0.015 0.000 0.631 184 A CB -0.558 18.459 19.000 0.028 0.000 0.814 184 A HN 0.999 nan 8.150 nan 0.000 0.446 185 K N -0.447 119.954 120.400 0.002 0.000 2.280 185 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 185 K C 1.440 178.036 176.600 -0.007 0.000 1.047 185 K CA 1.304 57.591 56.287 0.000 0.000 0.942 185 K CB -0.304 32.196 32.500 0.001 0.000 0.739 185 K HN 0.269 nan 8.250 nan 0.000 0.457 186 A N 1.174 123.985 122.820 -0.016 0.000 2.307 186 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 186 A C 0.275 177.833 177.584 -0.042 0.000 1.228 186 A CA -0.336 51.686 52.037 -0.025 0.000 0.857 186 A CB -0.057 18.927 19.000 -0.027 0.000 0.897 186 A HN 0.221 nan 8.150 nan 0.000 0.495 187 L N -0.820 120.378 121.223 -0.042 0.000 2.354 187 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 187 L C 0.544 177.399 176.870 -0.026 0.000 1.005 187 L CA -0.724 54.081 54.840 -0.059 0.000 0.819 187 L CB 1.723 43.733 42.059 -0.082 0.000 1.311 187 L HN 0.369 nan 8.230 nan 0.000 0.423 191 P HA 0.333 nan 4.420 nan 0.000 0.282 191 P C -0.397 177.113 177.300 0.350 0.000 1.287 191 P CA -0.514 62.728 63.100 0.236 0.000 0.792 191 P CB 0.724 32.574 31.700 0.250 0.000 1.163 192 F N 2.213 122.260 119.950 0.161 0.000 2.608 192 F HA 0.092 4.619 4.527 -0.000 0.000 0.380 192 F C 0.920 176.795 175.800 0.125 0.000 1.083 192 F CA 1.011 59.060 58.000 0.081 0.000 1.266 192 F CB 0.186 39.170 39.000 -0.027 0.000 1.076 192 F HN 0.416 nan 8.300 nan 0.000 0.574 193 H N 3.464 122.180 119.070 -0.590 0.000 2.905 193 H HA 0.439 4.995 4.556 -0.000 0.000 0.280 193 H C -1.904 172.886 175.328 -0.897 0.000 1.445 193 H CA -1.216 54.528 56.048 -0.507 0.000 1.165 193 H CB 0.694 30.272 29.762 -0.307 0.000 1.857 193 H HN 0.495 nan 8.280 nan 0.000 0.567 194 F N -0.222 119.629 119.950 -0.164 0.000 2.598 194 F HA 0.589 5.115 4.527 -0.000 0.000 0.327 194 F C 0.341 176.007 175.800 -0.223 0.000 1.057 194 F CA -0.932 56.932 58.000 -0.228 0.000 0.957 194 F CB 2.362 41.304 39.000 -0.096 0.000 1.278 194 F HN 0.517 nan 8.300 nan 0.000 0.484 195 S N 0.773 116.441 115.700 -0.054 0.000 2.736 195 S HA 0.370 4.840 4.470 -0.000 0.000 0.285 195 S C -1.728 172.614 174.600 -0.429 0.000 1.163 195 S CA -0.817 57.214 58.200 -0.282 0.000 1.025 195 S CB 0.513 63.525 63.200 -0.312 0.000 1.030 195 S HN 0.498 nan 8.310 nan 0.000 0.486 196 D N 3.356 123.512 120.400 -0.408 0.000 2.255 196 D HA 0.401 5.041 4.640 -0.000 0.000 0.249 196 D C -0.338 175.651 176.300 -0.518 0.000 1.078 196 D CA 0.183 53.984 54.000 -0.331 0.000 0.896 196 D CB 0.646 41.340 40.800 -0.177 0.000 1.194 196 D HN 0.568 nan 8.370 nan 0.000 0.429 197 H N 1.232 120.267 119.070 -0.059 0.000 2.679 197 H HA 0.420 4.976 4.556 -0.000 0.000 0.360 197 H C -0.476 174.833 175.328 -0.031 0.000 1.105 197 H CA -0.585 55.426 56.048 -0.061 0.000 1.196 197 H CB 2.210 31.910 29.762 -0.103 0.000 1.636 197 H HN 0.266 nan 8.280 nan 0.000 0.531 198 R N 3.202 123.771 120.500 0.116 0.000 2.607 198 R HA 0.228 4.568 4.340 -0.000 0.000 0.278 198 R C -3.021 173.348 176.300 0.115 0.000 1.637 198 R CA -1.527 54.633 56.100 0.100 0.000 1.325 198 R CB 1.124 31.470 30.300 0.076 0.000 1.211 198 R HN 0.334 nan 8.270 nan 0.000 0.565 199 P HA 0.189 nan 4.420 nan 0.000 0.287 199 P C -1.243 176.176 177.300 0.199 0.000 1.281 199 P CA -0.118 63.067 63.100 0.142 0.000 0.781 199 P CB 1.489 33.239 31.700 0.083 0.000 0.903 200 E N 2.846 123.169 120.200 0.204 0.000 2.292 200 E HA 0.437 4.787 4.350 -0.000 0.000 0.272 200 E C -0.511 176.219 176.600 0.217 0.000 0.881 200 E CA -0.850 55.668 56.400 0.196 0.000 0.754 200 E CB 2.179 31.962 29.700 0.139 0.000 1.201 200 E HN 0.427 nan 8.360 nan 0.000 0.425 201 I N 3.214 123.912 120.570 0.213 0.000 2.312 201 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 201 I C 1.243 177.452 176.117 0.155 0.000 1.031 201 I CA -0.249 61.186 61.300 0.226 0.000 1.293 201 I CB 1.027 39.188 38.000 0.268 0.000 1.403 201 I HN 0.462 nan 8.210 nan 0.000 0.484 202 V N 2.555 122.551 119.914 0.137 0.000 3.644 202 V HA 0.310 4.430 4.120 -0.000 0.000 0.267 202 V C 0.486 176.605 176.094 0.040 0.000 1.277 202 V CA 0.421 62.751 62.300 0.050 0.000 1.096 202 V CB -0.349 31.444 31.823 -0.050 0.000 0.828 202 V HN 0.775 nan 8.190 nan 0.000 0.446 203 K N 0.012 120.449 120.400 0.061 0.000 2.569 203 K HA 0.647 4.967 4.320 -0.000 0.000 0.259 203 K C -2.171 174.401 176.600 -0.046 0.000 0.932 203 K CA -0.497 55.792 56.287 0.004 0.000 0.833 203 K CB 2.970 35.468 32.500 -0.003 0.000 1.340 203 K HN 0.001 nan 8.250 nan 0.000 0.429 204 V N 2.880 122.719 119.914 -0.124 0.000 2.588 204 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 204 V C -0.590 175.326 176.094 -0.296 0.000 1.042 204 V CA -0.455 61.653 62.300 -0.320 0.000 0.877 204 V CB 1.549 33.217 31.823 -0.258 0.000 0.996 204 V HN 0.977 nan 8.190 nan 0.000 0.425 205 S N 1.989 117.458 115.700 -0.385 0.000 2.776 205 S HA 0.676 5.146 4.470 -0.000 0.000 0.292 205 S C -0.464 173.974 174.600 -0.269 0.000 1.187 205 S CA -0.766 57.280 58.200 -0.256 0.000 0.834 205 S CB 1.761 64.857 63.200 -0.173 0.000 1.199 205 S HN 0.787 nan 8.310 nan 0.000 0.514 206 E N 1.046 121.141 120.200 -0.175 0.000 2.252 206 E HA -0.214 4.136 4.350 -0.000 0.000 0.218 206 E C -0.441 176.069 176.600 -0.150 0.000 1.253 206 E CA 0.551 56.865 56.400 -0.143 0.000 0.705 206 E CB -1.778 27.843 29.700 -0.132 0.000 1.172 206 E HN 0.788 nan 8.360 nan 0.000 0.369 207 N N -0.692 117.924 118.700 -0.139 0.000 2.738 207 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 207 N C 0.524 175.944 175.510 -0.149 0.000 1.047 207 N CA 2.350 55.328 53.050 -0.119 0.000 0.707 207 N CB -1.359 37.081 38.487 -0.080 0.000 0.937 207 N HN 1.003 nan 8.380 nan 0.000 0.545 208 G N -1.327 107.328 108.800 -0.242 0.000 2.221 208 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 208 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 208 G C 0.682 175.391 174.900 -0.318 0.000 1.041 208 G CA 1.376 46.292 45.100 -0.307 0.000 0.807 208 G HN 1.382 nan 8.290 nan 0.000 0.502 209 T N -3.587 110.742 114.554 -0.374 0.000 3.043 209 T HA 0.592 4.942 4.350 -0.000 0.000 0.272 209 T C 0.186 174.731 174.700 -0.258 0.000 0.990 209 T CA 0.481 62.469 62.100 -0.186 0.000 0.897 209 T CB 0.696 69.518 68.868 -0.077 0.000 1.111 209 T HN 1.093 nan 8.240 nan 0.000 0.529 210 L N 1.483 122.358 121.223 -0.580 0.000 2.404 210 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 210 L C -2.169 174.293 176.870 -0.680 0.000 0.980 210 L CA -1.356 53.242 54.840 -0.404 0.000 0.836 210 L CB 1.292 43.210 42.059 -0.236 0.000 1.238 210 L HN 0.127 nan 8.230 nan 0.000 0.408 211 F N 2.958 122.742 119.950 -0.276 0.000 2.493 211 F HA 0.458 4.985 4.527 -0.000 0.000 0.329 211 F C 0.289 176.024 175.800 -0.107 0.000 1.126 211 F CA -0.610 57.231 58.000 -0.264 0.000 0.937 211 F CB 1.764 40.422 39.000 -0.569 0.000 1.146 211 F HN 0.451 nan 8.300 nan 0.000 0.442 212 E N 3.667 123.935 120.200 0.113 0.000 2.089 212 E HA 0.183 4.533 4.350 -0.000 0.000 0.284 212 E C -1.006 175.736 176.600 0.238 0.000 1.023 212 E CA -0.369 56.118 56.400 0.145 0.000 0.819 212 E CB 0.921 30.707 29.700 0.142 0.000 1.076 212 E HN 0.724 nan 8.360 nan 0.000 0.396 213 Q N 3.657 123.589 119.800 0.219 0.000 2.340 213 Q HA 0.282 4.622 4.340 -0.000 0.000 0.268 213 Q C -1.491 174.622 176.000 0.188 0.000 1.031 213 Q CA -0.785 55.175 55.803 0.261 0.000 0.804 213 Q CB 1.141 30.031 28.738 0.252 0.000 1.286 213 Q HN 0.579 nan 8.270 nan 0.000 0.448 214 H N 1.269 120.407 119.070 0.112 0.000 2.670 214 H HA 0.573 5.129 4.556 -0.000 0.000 0.361 214 H C -1.137 174.247 175.328 0.093 0.000 1.169 214 H CA -0.600 55.503 56.048 0.092 0.000 1.198 214 H CB 1.930 31.737 29.762 0.076 0.000 1.700 214 H HN 0.653 nan 8.280 nan 0.000 0.542 215 E N 0.507 120.812 120.200 0.176 0.000 2.375 215 E HA 0.526 4.876 4.350 -0.000 0.000 0.280 215 E C -1.459 175.207 176.600 0.110 0.000 0.972 215 E CA -0.662 55.816 56.400 0.131 0.000 0.782 215 E CB 1.482 31.238 29.700 0.094 0.000 1.229 215 E HN 0.538 nan 8.360 nan 0.000 0.439 216 S N 1.205 116.964 115.700 0.098 0.000 2.538 216 S HA 0.682 5.152 4.470 -0.000 0.000 0.288 216 S C -1.395 173.239 174.600 0.056 0.000 1.108 216 S CA -0.693 57.549 58.200 0.070 0.000 0.971 216 S CB 1.900 65.134 63.200 0.058 0.000 1.041 216 S HN 0.409 nan 8.310 nan 0.000 0.483 217 S N 1.494 117.209 115.700 0.024 0.000 2.548 217 S HA 0.701 5.171 4.470 -0.000 0.000 0.276 217 S C -1.259 173.273 174.600 -0.114 0.000 1.129 217 S CA -0.659 57.510 58.200 -0.051 0.000 0.931 217 S CB 1.712 64.952 63.200 0.066 0.000 1.068 217 S HN 0.472 nan 8.310 nan 0.000 0.480 218 V N 1.878 121.664 119.914 -0.212 0.000 2.569 218 V HA 0.761 4.881 4.120 -0.000 0.000 0.301 218 V C -0.208 175.708 176.094 -0.297 0.000 1.044 218 V CA -0.751 61.429 62.300 -0.201 0.000 0.874 218 V CB 1.619 33.365 31.823 -0.129 0.000 1.002 218 V HN 1.028 nan 8.190 nan 0.000 0.424 219 A N 6.011 128.573 122.820 -0.430 0.000 2.301 219 A HA 0.992 5.311 4.320 -0.000 0.000 0.312 219 A C 0.054 177.406 177.584 -0.387 0.000 1.182 219 A CA -0.427 51.273 52.037 -0.561 0.000 0.826 219 A CB 0.734 18.848 19.000 -1.477 0.000 1.134 219 A HN 1.059 nan 8.150 nan 0.000 0.501 220 R N 0.628 121.000 120.500 -0.213 0.000 2.756 220 R HA 0.592 4.932 4.340 -0.000 0.000 0.273 220 R C -1.672 174.622 176.300 -0.010 0.000 1.030 220 R CA -0.843 55.163 56.100 -0.157 0.000 0.887 220 R CB 0.483 30.758 30.300 -0.042 0.000 1.274 220 R HN 0.449 nan 8.270 nan 0.000 0.461 221 Y N -0.354 120.071 120.300 0.209 0.000 2.593 221 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 221 Y C 0.349 176.427 175.900 0.296 0.000 1.223 221 Y CA -1.383 56.913 58.100 0.326 0.000 1.350 221 Y CB 0.952 39.539 38.460 0.212 0.000 1.499 221 Y HN 0.646 nan 8.280 nan 0.000 0.554 222 C N 2.525 122.131 119.300 0.510 0.000 2.555 222 C HA 0.182 4.641 4.460 -0.000 0.000 0.385 222 C C 0.861 175.938 174.990 0.144 0.000 1.296 222 C CA -0.301 58.831 59.018 0.189 0.000 1.757 222 C CB -1.623 26.217 27.740 0.168 0.000 2.445 222 C HN 0.910 nan 8.230 nan 0.000 0.571 223 Q N 2.999 122.843 119.800 0.073 0.000 2.219 223 Q HA 0.096 4.436 4.340 -0.000 0.000 0.209 223 Q C 0.989 177.004 176.000 0.026 0.000 0.854 223 Q CA 0.659 56.499 55.803 0.062 0.000 0.960 223 Q CB -0.023 28.749 28.738 0.057 0.000 1.116 223 Q HN 0.831 nan 8.270 nan 0.000 0.500 224 T N -3.190 111.367 114.554 0.006 0.000 2.990 224 T HA 0.244 4.594 4.350 -0.000 0.000 0.249 224 T C 0.632 175.332 174.700 -0.000 0.000 1.039 224 T CA -0.163 61.934 62.100 -0.005 0.000 1.036 224 T CB 0.089 68.941 68.868 -0.026 0.000 0.994 224 T HN 0.258 nan 8.240 nan 0.000 0.489 225 C N 3.713 123.018 119.300 0.008 0.000 2.301 225 C HA 0.596 5.056 4.460 -0.000 0.000 0.313 225 C C -2.298 172.705 174.990 0.022 0.000 1.121 225 C CA -1.795 57.229 59.018 0.011 0.000 1.507 225 C CB -0.059 27.686 27.740 0.008 0.000 1.975 225 C HN 0.426 nan 8.230 nan 0.000 0.425 226 P HA 0.139 nan 4.420 nan 0.000 0.266 226 P C -0.008 177.299 177.300 0.012 0.000 1.195 226 P CA 0.385 63.493 63.100 0.013 0.000 0.768 226 P CB 0.590 32.293 31.700 0.005 0.000 0.838 227 S N 1.468 117.173 115.700 0.009 0.000 2.537 227 S HA 0.210 4.680 4.470 -0.000 0.000 0.275 227 S C 0.945 175.530 174.600 -0.024 0.000 1.272 227 S CA -0.489 57.715 58.200 0.006 0.000 1.050 227 S CB 0.611 63.822 63.200 0.017 0.000 0.961 227 S HN 0.299 nan 8.310 nan 0.000 0.496 228 K N 3.373 123.759 120.400 -0.023 0.000 2.393 228 K HA 0.367 4.687 4.320 -0.000 0.000 0.193 228 K C 0.735 177.290 176.600 -0.075 0.000 1.026 228 K CA 0.719 56.984 56.287 -0.038 0.000 1.064 228 K CB -0.043 32.445 32.500 -0.021 0.000 0.833 228 K HN 0.708 nan 8.250 nan 0.000 0.521 229 L N -1.112 120.037 121.223 -0.124 0.000 2.857 229 L HA 0.326 4.666 4.340 -0.000 0.000 0.249 229 L C 0.706 177.292 176.870 -0.473 0.000 1.172 229 L CA 0.124 54.804 54.840 -0.267 0.000 0.980 229 L CB 0.592 42.498 42.059 -0.256 0.000 1.299 229 L HN 0.317 nan 8.230 nan 0.000 0.535 230 G N -0.081 108.549 108.800 -0.282 0.000 2.153 230 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 230 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 230 G C 0.198 174.955 174.900 -0.239 0.000 0.994 230 G CA 0.024 44.984 45.100 -0.233 0.000 0.698 230 G HN 0.406 nan 8.290 nan 0.000 0.521 231 H N 0.002 119.038 119.070 -0.056 0.000 2.508 231 H HA 0.360 4.916 4.556 -0.000 0.000 0.358 231 H C 1.053 176.310 175.328 -0.118 0.000 1.212 231 H CA -0.223 55.775 56.048 -0.082 0.000 1.356 231 H CB 0.580 30.301 29.762 -0.068 0.000 1.525 231 H HN 0.430 nan 8.280 nan 0.000 0.578 232 N N 0.000 118.659 118.700 -0.069 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.867 53.050 -0.305 0.000 0.885 232 N CB 0.000 37.891 38.487 -0.994 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667