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 1w7f_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVVKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.244 176.300 -0.093 0.000 2.045 31 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 31 D CB 0.000 40.801 40.800 0.003 0.000 0.688 32 D N -0.554 119.719 120.400 -0.212 0.000 2.133 32 D HA -0.099 4.474 4.640 -0.110 0.000 0.195 32 D C 1.754 177.864 176.300 -0.316 0.000 0.997 32 D CA 1.466 55.281 54.000 -0.308 0.000 0.840 32 D CB -0.160 40.350 40.800 -0.482 0.000 0.947 32 D HN 0.210 nan 8.370 nan 0.000 0.452 33 F N 1.303 121.075 119.950 -0.297 0.000 2.206 33 F HA 0.001 4.459 4.527 -0.115 0.000 0.298 33 F C 2.548 178.108 175.800 -0.401 0.000 1.090 33 F CA 0.462 58.149 58.000 -0.522 0.000 1.323 33 F CB -0.922 37.354 39.000 -1.208 0.000 1.028 33 F HN -0.105 nan 8.300 nan 0.000 0.492 34 A N 0.065 122.841 122.820 -0.073 0.000 1.933 34 A HA -0.185 4.068 4.320 -0.110 0.000 0.218 34 A C 2.246 179.879 177.584 0.083 0.000 1.175 34 A CA 1.465 53.569 52.037 0.112 0.000 0.628 34 A CB -0.605 18.496 19.000 0.170 0.000 0.814 34 A HN 0.316 nan 8.150 nan 0.000 0.444 35 K N -0.444 119.975 120.400 0.032 0.000 2.147 35 K HA -0.016 4.238 4.320 -0.110 0.000 0.205 35 K C 1.755 178.395 176.600 0.067 0.000 1.049 35 K CA 1.179 57.484 56.287 0.030 0.000 0.936 35 K CB -0.319 32.176 32.500 -0.008 0.000 0.722 35 K HN 0.465 nan 8.250 nan 0.000 0.446 36 L N 0.877 122.162 121.223 0.102 0.000 2.109 36 L HA -0.148 4.126 4.340 -0.110 0.000 0.207 36 L C 2.104 179.141 176.870 0.280 0.000 1.086 36 L CA 1.174 56.150 54.840 0.227 0.000 0.760 36 L CB -0.248 41.942 42.059 0.218 0.000 0.910 36 L HN 0.205 nan 8.230 nan 0.000 0.437 37 E N -0.023 120.298 120.200 0.202 0.000 2.153 37 E HA -0.227 4.057 4.350 -0.110 0.000 0.194 37 E C 1.955 178.659 176.600 0.172 0.000 0.988 37 E CA 1.059 57.586 56.400 0.212 0.000 0.811 37 E CB 0.040 29.872 29.700 0.219 0.000 0.746 37 E HN 0.556 nan 8.360 nan 0.000 0.466 38 E N 0.554 120.828 120.200 0.123 0.000 2.051 38 E HA -0.195 4.089 4.350 -0.110 0.000 0.189 38 E C 2.095 178.707 176.600 0.019 0.000 0.979 38 E CA 0.758 57.199 56.400 0.068 0.000 0.803 38 E CB 0.025 29.751 29.700 0.044 0.000 0.761 38 E HN 0.011 nan 8.360 nan 0.000 0.451 39 Q N -0.040 119.749 119.800 -0.019 0.000 2.224 39 Q HA -0.104 4.169 4.340 -0.110 0.000 0.203 39 Q C 0.915 176.677 176.000 -0.397 0.000 0.970 39 Q CA 1.451 57.121 55.803 -0.222 0.000 0.865 39 Q CB 0.038 28.585 28.738 -0.318 0.000 0.922 39 Q HN 0.225 nan 8.270 nan 0.000 0.445 40 F N 0.188 120.164 119.950 0.044 0.000 2.682 40 F HA 0.254 4.719 4.527 -0.103 0.000 0.308 40 F C -0.129 175.708 175.800 0.062 0.000 1.093 40 F CA -0.224 57.807 58.000 0.052 0.000 1.244 40 F CB 0.570 39.606 39.000 0.060 0.000 1.052 40 F HN -0.070 nan 8.300 nan 0.000 0.573 41 D N 1.666 122.173 120.400 0.178 0.000 2.735 41 D HA -0.141 4.433 4.640 -0.110 0.000 0.235 41 D C 0.030 176.434 176.300 0.175 0.000 1.175 41 D CA 0.872 54.957 54.000 0.142 0.000 0.683 41 D CB -0.599 40.259 40.800 0.096 0.000 1.008 41 D HN 0.325 nan 8.370 nan 0.000 0.416 42 A N 0.738 123.679 122.820 0.202 0.000 2.594 42 A HA 0.627 4.881 4.320 -0.110 0.000 0.291 42 A C -0.544 177.164 177.584 0.206 0.000 1.105 42 A CA -0.844 51.313 52.037 0.199 0.000 0.694 42 A CB 2.016 21.137 19.000 0.201 0.000 1.291 42 A HN 0.106 nan 8.150 nan 0.000 0.410 43 K N 0.931 121.469 120.400 0.230 0.000 2.159 43 K HA 0.703 4.956 4.320 -0.110 0.000 0.266 43 K C -1.492 175.319 176.600 0.352 0.000 0.975 43 K CA -0.367 56.086 56.287 0.277 0.000 0.865 43 K CB 0.808 33.441 32.500 0.220 0.000 1.087 43 K HN 0.614 nan 8.250 nan 0.000 0.446 44 L N 3.045 124.472 121.223 0.340 0.000 2.307 44 L HA 0.498 4.772 4.340 -0.110 0.000 0.284 44 L C 0.099 177.095 176.870 0.211 0.000 1.023 44 L CA -0.723 54.237 54.840 0.199 0.000 0.810 44 L CB 1.936 44.077 42.059 0.137 0.000 1.231 44 L HN 0.874 nan 8.230 nan 0.000 0.423 45 G N 5.158 113.847 108.800 -0.185 0.000 2.533 45 G HA2 0.683 4.577 3.960 -0.110 0.000 0.310 45 G HA3 0.683 4.577 3.960 -0.110 0.000 0.310 45 G C -0.941 173.836 174.900 -0.205 0.000 1.266 45 G CA -0.225 44.766 45.100 -0.182 0.000 0.967 45 G HN 0.428 nan 8.290 nan 0.000 0.493 46 I N 1.841 122.351 120.570 -0.100 0.000 2.533 46 I HA 0.515 4.619 4.170 -0.110 0.000 0.290 46 I C -1.454 174.673 176.117 0.017 0.000 1.056 46 I CA -0.869 60.348 61.300 -0.139 0.000 1.057 46 I CB 2.531 40.284 38.000 -0.410 0.000 1.240 46 I HN 0.428 nan 8.210 nan 0.000 0.423 47 F N 6.088 125.978 119.950 -0.100 0.000 2.585 47 F HA 0.795 5.243 4.527 -0.132 0.000 0.319 47 F C -1.040 174.735 175.800 -0.042 0.000 1.165 47 F CA -0.361 57.608 58.000 -0.052 0.000 0.949 47 F CB 1.453 40.429 39.000 -0.039 0.000 1.218 47 F HN 0.439 nan 8.300 nan 0.000 0.453 48 A N 5.997 128.368 122.820 -0.749 0.000 2.374 48 A HA 0.798 5.052 4.320 -0.110 0.000 0.305 48 A C -2.423 174.770 177.584 -0.651 0.000 1.053 48 A CA -0.631 51.119 52.037 -0.478 0.000 0.726 48 A CB 1.611 20.480 19.000 -0.219 0.000 1.229 48 A HN 0.884 nan 8.150 nan 0.000 0.431 49 L N 1.998 123.004 121.223 -0.362 0.000 2.406 49 L HA 0.542 4.816 4.340 -0.110 0.000 0.272 49 L C -1.042 175.771 176.870 -0.096 0.000 0.980 49 L CA -0.243 54.469 54.840 -0.213 0.000 0.831 49 L CB 1.870 43.916 42.059 -0.022 0.000 1.253 49 L HN 0.666 nan 8.230 nan 0.000 0.406 50 D N 2.808 123.164 120.400 -0.073 0.000 2.365 50 D HA 0.076 4.650 4.640 -0.110 0.000 0.237 50 D C 1.065 177.348 176.300 -0.029 0.000 1.190 50 D CA 0.363 54.337 54.000 -0.044 0.000 0.867 50 D CB 1.456 42.240 40.800 -0.026 0.000 1.050 50 D HN 0.776 nan 8.370 nan 0.000 0.491 51 T N 0.320 114.855 114.554 -0.031 0.000 3.077 51 T HA -0.017 4.267 4.350 -0.110 0.000 0.269 51 T C 1.565 176.261 174.700 -0.006 0.000 1.146 51 T CA 0.726 62.819 62.100 -0.013 0.000 1.091 51 T CB 0.068 68.927 68.868 -0.016 0.000 0.892 51 T HN 0.336 nan 8.240 nan 0.000 0.533 52 G N 0.910 109.703 108.800 -0.011 0.000 2.796 52 G HA2 0.174 4.067 3.960 -0.110 0.000 0.210 52 G HA3 0.174 4.067 3.960 -0.110 0.000 0.210 52 G C 1.416 176.314 174.900 -0.004 0.000 1.146 52 G CA 0.700 45.797 45.100 -0.005 0.000 0.779 52 G HN 0.658 nan 8.290 nan 0.000 0.535 53 T N -4.284 110.267 114.554 -0.005 0.000 2.986 53 T HA 0.143 4.426 4.350 -0.110 0.000 0.264 53 T C 1.061 175.762 174.700 0.001 0.000 0.964 53 T CA 0.460 62.559 62.100 -0.002 0.000 0.895 53 T CB 0.133 69.000 68.868 -0.002 0.000 1.163 53 T HN 0.046 nan 8.240 nan 0.000 0.517 54 N N 1.134 119.834 118.700 -0.001 0.000 2.800 54 N HA -0.128 4.545 4.740 -0.110 0.000 0.250 54 N C -0.415 175.093 175.510 -0.002 0.000 1.078 54 N CA 0.481 53.535 53.050 0.006 0.000 0.804 54 N CB -1.002 37.495 38.487 0.015 0.000 1.135 54 N HN 0.629 nan 8.380 nan 0.000 0.565 55 R N 0.563 121.054 120.500 -0.015 0.000 2.441 55 R HA 0.387 4.660 4.340 -0.110 0.000 0.284 55 R C 0.760 177.022 176.300 -0.063 0.000 1.070 55 R CA 0.333 56.419 56.100 -0.023 0.000 1.047 55 R CB 0.892 31.184 30.300 -0.013 0.000 1.016 55 R HN 0.256 nan 8.270 nan 0.000 0.477 56 T N -1.614 112.892 114.554 -0.081 0.000 2.916 56 T HA 0.688 4.972 4.350 -0.110 0.000 0.292 56 T C -0.254 174.364 174.700 -0.137 0.000 1.064 56 T CA -0.760 61.226 62.100 -0.189 0.000 1.011 56 T CB 1.708 70.424 68.868 -0.253 0.000 1.152 56 T HN 0.212 nan 8.240 nan 0.000 0.510 60 Y N 1.616 121.869 120.300 -0.078 0.000 2.275 60 Y HA 0.489 4.970 4.550 -0.116 0.000 0.319 60 Y C 0.294 176.171 175.900 -0.038 0.000 1.204 60 Y CA -0.644 57.402 58.100 -0.089 0.000 1.136 60 Y CB 1.145 39.392 38.460 -0.354 0.000 1.228 60 Y HN 1.059 nan 8.280 nan 0.000 0.413 61 R N 4.113 124.423 120.500 -0.317 0.000 3.416 61 R HA -0.174 4.100 4.340 -0.110 0.000 0.263 61 R C -2.140 174.174 176.300 0.023 0.000 1.053 61 R CA 0.734 56.740 56.100 -0.157 0.000 0.705 61 R CB -0.935 29.290 30.300 -0.125 0.000 1.124 61 R HN 0.524 nan 8.270 nan 0.000 0.444 62 P HA -0.148 nan 4.420 nan 0.000 0.222 62 P C 0.217 177.553 177.300 0.060 0.000 1.147 62 P CA 1.232 64.397 63.100 0.108 0.000 0.790 62 P CB 0.231 32.050 31.700 0.199 0.000 0.780 63 D N -0.680 119.740 120.400 0.033 0.000 2.440 63 D HA 0.110 4.684 4.640 -0.110 0.000 0.216 63 D C 0.312 176.619 176.300 0.012 0.000 1.150 63 D CA 0.021 54.026 54.000 0.009 0.000 0.832 63 D CB 0.623 41.412 40.800 -0.017 0.000 0.992 63 D HN 0.333 nan 8.370 nan 0.000 0.502 64 E N 1.289 121.515 120.200 0.044 0.000 2.331 64 E HA 0.262 4.545 4.350 -0.110 0.000 0.272 64 E C 0.267 176.864 176.600 -0.006 0.000 1.036 64 E CA -0.337 56.043 56.400 -0.033 0.000 0.864 64 E CB 1.741 31.383 29.700 -0.097 0.000 1.035 64 E HN -0.098 nan 8.360 nan 0.000 0.408 65 R N 1.894 122.312 120.500 -0.137 0.000 2.539 65 R HA 0.364 4.638 4.340 -0.110 0.000 0.275 65 R C -0.691 175.436 176.300 -0.288 0.000 1.077 65 R CA 0.196 56.240 56.100 -0.092 0.000 1.097 65 R CB 0.475 30.712 30.300 -0.105 0.000 1.018 65 R HN 0.332 nan 8.270 nan 0.000 0.483 66 F N -0.334 119.585 119.950 -0.051 0.000 2.613 66 F HA 0.393 4.862 4.527 -0.097 0.000 0.310 66 F C -0.051 175.694 175.800 -0.092 0.000 1.085 66 F CA -1.058 56.907 58.000 -0.059 0.000 0.945 66 F CB 1.529 40.514 39.000 -0.026 0.000 1.298 66 F HN 0.500 nan 8.300 nan 0.000 0.455 67 A N 1.513 124.371 122.820 0.063 0.000 2.488 67 A HA 0.334 4.588 4.320 -0.110 0.000 0.249 67 A C 0.535 178.100 177.584 -0.032 0.000 1.083 67 A CA -0.207 51.752 52.037 -0.131 0.000 0.768 67 A CB -0.429 18.512 19.000 -0.098 0.000 1.017 67 A HN 0.737 nan 8.150 nan 0.000 0.496 68 F N 2.127 122.103 119.950 0.043 0.000 2.456 68 F HA 0.395 4.856 4.527 -0.110 0.000 0.298 68 F C 1.253 177.049 175.800 -0.007 0.000 1.104 68 F CA -0.072 57.938 58.000 0.015 0.000 1.435 68 F CB -1.526 37.477 39.000 0.004 0.000 1.078 68 F HN 1.091 nan 8.300 nan 0.000 0.546 69 A N 0.677 123.662 122.820 0.276 0.000 5.813 69 A HA -0.324 3.930 4.320 -0.110 0.000 0.291 69 A C 1.720 179.451 177.584 0.245 0.000 1.970 69 A CA 1.631 53.785 52.037 0.194 0.000 0.717 69 A CB -2.113 16.929 19.000 0.070 0.000 1.222 69 A HN 0.451 nan 8.150 nan 0.000 0.377 70 S N 0.327 116.089 115.700 0.104 0.000 2.537 70 S HA -0.032 4.372 4.470 -0.110 0.000 0.240 70 S C 1.889 176.500 174.600 0.019 0.000 0.981 70 S CA 1.953 60.188 58.200 0.059 0.000 0.948 70 S CB -0.845 62.370 63.200 0.026 0.000 0.759 70 S HN 1.600 nan 8.310 nan 0.000 0.531 71 T N 0.328 114.898 114.554 0.027 0.000 2.929 71 T HA 0.020 4.303 4.350 -0.110 0.000 0.271 71 T C 1.580 176.218 174.700 -0.103 0.000 1.085 71 T CA 0.384 62.469 62.100 -0.024 0.000 1.125 71 T CB -0.333 68.532 68.868 -0.005 0.000 0.874 71 T HN 0.277 nan 8.240 nan 0.000 0.494 72 I N 1.652 122.116 120.570 -0.177 0.000 2.567 72 I HA -0.059 4.045 4.170 -0.110 0.000 0.257 72 I C 2.069 178.052 176.117 -0.224 0.000 1.184 72 I CA 1.161 62.227 61.300 -0.389 0.000 1.451 72 I CB -0.658 36.938 38.000 -0.673 0.000 1.089 72 I HN 0.339 nan 8.210 nan 0.000 0.441 73 K N 0.474 120.799 120.400 -0.126 0.000 2.147 73 K HA -0.141 4.112 4.320 -0.110 0.000 0.205 73 K C 2.112 178.637 176.600 -0.124 0.000 1.049 73 K CA 1.465 57.688 56.287 -0.107 0.000 0.936 73 K CB -0.126 32.337 32.500 -0.062 0.000 0.722 73 K HN 0.362 nan 8.250 nan 0.000 0.446 74 A N 1.326 124.083 122.820 -0.106 0.000 1.898 74 A HA -0.101 4.152 4.320 -0.110 0.000 0.216 74 A C 2.066 179.561 177.584 -0.149 0.000 1.181 74 A CA 1.133 53.117 52.037 -0.088 0.000 0.620 74 A CB -0.536 18.442 19.000 -0.037 0.000 0.819 74 A HN 0.146 nan 8.150 nan 0.000 0.442 75 L N -0.682 120.441 121.223 -0.166 0.000 2.141 75 L HA -0.118 4.156 4.340 -0.110 0.000 0.209 75 L C 2.637 179.307 176.870 -0.333 0.000 1.094 75 L CA 1.543 56.248 54.840 -0.224 0.000 0.763 75 L CB -0.941 41.050 42.059 -0.113 0.000 0.908 75 L HN 0.335 nan 8.230 nan 0.000 0.437 76 T N -0.432 113.974 114.554 -0.246 0.000 2.777 76 T HA -0.127 4.157 4.350 -0.110 0.000 0.266 76 T C 2.014 176.580 174.700 -0.222 0.000 1.040 76 T CA 1.104 63.077 62.100 -0.213 0.000 1.141 76 T CB -0.106 68.663 68.868 -0.165 0.000 0.868 76 T HN 0.057 nan 8.240 nan 0.000 0.444 77 V N 1.322 121.108 119.914 -0.213 0.000 2.548 77 V HA -0.030 4.024 4.120 -0.110 0.000 0.249 77 V C 2.789 178.745 176.094 -0.230 0.000 1.055 77 V CA 1.711 63.910 62.300 -0.170 0.000 1.065 77 V CB -1.177 30.566 31.823 -0.133 0.000 0.681 77 V HN 0.589 nan 8.190 nan 0.000 0.462 78 G N -0.225 108.295 108.800 -0.467 0.000 2.418 78 G HA2 -0.197 3.697 3.960 -0.110 0.000 0.217 78 G HA3 -0.197 3.697 3.960 -0.110 0.000 0.217 78 G C 1.644 176.028 174.900 -0.859 0.000 1.158 78 G CA 1.249 45.805 45.100 -0.907 0.000 0.771 78 G HN 0.395 nan 8.290 nan 0.000 0.545 79 V N 0.549 120.064 119.914 -0.665 0.000 2.453 79 V HA -0.066 3.987 4.120 -0.110 0.000 0.247 79 V C 2.638 178.664 176.094 -0.114 0.000 1.048 79 V CA 1.419 63.569 62.300 -0.249 0.000 1.049 79 V CB -0.202 31.543 31.823 -0.130 0.000 0.672 79 V HN 0.356 nan 8.190 nan 0.000 0.457 80 L N -0.252 120.897 121.223 -0.124 0.000 2.046 80 L HA -0.127 4.147 4.340 -0.110 0.000 0.208 80 L C 2.127 178.993 176.870 -0.008 0.000 1.077 80 L CA 1.918 56.729 54.840 -0.049 0.000 0.747 80 L CB -0.423 41.608 42.059 -0.048 0.000 0.896 80 L HN 0.208 nan 8.230 nan 0.000 0.432 81 L N -1.128 120.089 121.223 -0.010 0.000 2.275 81 L HA -0.169 4.104 4.340 -0.110 0.000 0.215 81 L C 2.539 179.437 176.870 0.047 0.000 1.119 81 L CA 0.870 55.735 54.840 0.041 0.000 0.790 81 L CB -0.472 41.623 42.059 0.060 0.000 0.919 81 L HN 0.446 nan 8.230 nan 0.000 0.443 82 Q N -0.379 119.447 119.800 0.044 0.000 2.123 82 Q HA -0.092 4.182 4.340 -0.110 0.000 0.199 82 Q C 0.698 176.732 176.000 0.056 0.000 0.966 82 Q CA 0.923 56.775 55.803 0.082 0.000 0.845 82 Q CB 0.250 29.067 28.738 0.131 0.000 0.907 82 Q HN 0.588 nan 8.270 nan 0.000 0.439 87 S N 0.367 116.087 115.700 0.033 0.000 2.645 87 S HA 0.343 4.747 4.470 -0.110 0.000 0.266 87 S C 1.439 176.059 174.600 0.033 0.000 1.258 87 S CA -0.566 57.651 58.200 0.029 0.000 0.990 87 S CB 0.663 63.877 63.200 0.022 0.000 0.967 87 S HN 0.448 nan 8.310 nan 0.000 0.556 88 I N 1.173 121.758 120.570 0.025 0.000 2.286 88 I HA -0.093 4.011 4.170 -0.110 0.000 0.248 88 I C 2.630 178.766 176.117 0.031 0.000 1.115 88 I CA 1.583 62.899 61.300 0.027 0.000 1.392 88 I CB -0.951 37.052 38.000 0.005 0.000 1.065 88 I HN 0.946 nan 8.210 nan 0.000 0.418 89 E N 0.917 121.131 120.200 0.024 0.000 2.077 89 E HA -0.246 4.037 4.350 -0.110 0.000 0.193 89 E C 1.712 178.329 176.600 0.028 0.000 0.989 89 E CA 1.769 58.183 56.400 0.023 0.000 0.800 89 E CB -0.360 29.350 29.700 0.017 0.000 0.746 89 E HN 0.408 nan 8.360 nan 0.000 0.452 90 D N 0.142 120.560 120.400 0.030 0.000 2.221 90 D HA -0.136 4.437 4.640 -0.110 0.000 0.204 90 D C 1.839 178.163 176.300 0.040 0.000 0.982 90 D CA 0.870 54.889 54.000 0.032 0.000 0.857 90 D CB -0.144 40.675 40.800 0.032 0.000 0.934 90 D HN 0.317 nan 8.370 nan 0.000 0.475 91 L N 0.582 121.836 121.223 0.053 0.000 2.362 91 L HA -0.080 4.194 4.340 -0.110 0.000 0.219 91 L C 1.539 178.445 176.870 0.059 0.000 1.134 91 L CA 0.534 55.416 54.840 0.069 0.000 0.807 91 L CB -0.317 41.809 42.059 0.110 0.000 0.927 91 L HN -0.026 nan 8.230 nan 0.000 0.447 92 N N 0.110 118.837 118.700 0.046 0.000 2.515 92 N HA -0.095 4.578 4.740 -0.110 0.000 0.185 92 N C 0.818 176.346 175.510 0.030 0.000 1.109 92 N CA 0.259 53.332 53.050 0.037 0.000 0.903 92 N CB -0.022 38.483 38.487 0.029 0.000 0.969 92 N HN 0.454 nan 8.380 nan 0.000 0.450 93 Q N 1.694 121.512 119.800 0.031 0.000 2.274 93 Q HA -0.018 4.256 4.340 -0.110 0.000 0.280 93 Q C -0.002 176.016 176.000 0.030 0.000 1.047 93 Q CA -0.096 55.724 55.803 0.028 0.000 0.907 93 Q CB 0.611 29.366 28.738 0.028 0.000 1.171 93 Q HN 0.115 nan 8.270 nan 0.000 0.381 94 R N 4.823 125.339 120.500 0.026 0.000 2.298 94 R HA 0.235 4.508 4.340 -0.110 0.000 0.310 94 R C -0.681 175.644 176.300 0.042 0.000 1.068 94 R CA -0.404 55.713 56.100 0.029 0.000 0.957 94 R CB 0.528 30.838 30.300 0.016 0.000 1.003 94 R HN 0.561 nan 8.270 nan 0.000 0.454 95 I N 4.855 125.467 120.570 0.070 0.000 2.354 95 I HA 0.187 4.291 4.170 -0.110 0.000 0.292 95 I C 0.510 176.720 176.117 0.154 0.000 0.989 95 I CA -0.408 60.955 61.300 0.104 0.000 1.188 95 I CB 1.300 39.369 38.000 0.115 0.000 1.342 95 I HN 0.752 nan 8.210 nan 0.000 0.457 96 T N 4.200 118.817 114.554 0.105 0.000 2.943 96 T HA 0.807 5.091 4.350 -0.110 0.000 0.284 96 T C -0.582 174.196 174.700 0.130 0.000 1.015 96 T CA -0.411 61.697 62.100 0.014 0.000 1.042 96 T CB 2.016 70.856 68.868 -0.046 0.000 1.055 96 T HN 0.546 nan 8.240 nan 0.000 0.500 97 Y N -1.743 118.557 120.300 -0.001 0.000 2.853 97 Y HA 0.777 5.261 4.550 -0.109 0.000 0.326 97 Y C -0.391 175.505 175.900 -0.007 0.000 1.384 97 Y CA -1.104 56.992 58.100 -0.007 0.000 1.077 97 Y CB 0.696 39.152 38.460 -0.007 0.000 1.395 97 Y HN 0.982 nan 8.280 nan 0.000 0.451 98 T N -2.330 112.323 114.554 0.164 0.000 2.864 98 T HA 0.444 4.728 4.350 -0.110 0.000 0.289 98 T C 0.420 175.194 174.700 0.124 0.000 1.082 98 T CA -1.052 61.084 62.100 0.060 0.000 1.009 98 T CB 1.970 70.852 68.868 0.023 0.000 1.234 98 T HN 0.678 nan 8.240 nan 0.000 0.526 99 R N 0.584 121.118 120.500 0.057 0.000 2.154 99 R HA -0.113 4.160 4.340 -0.110 0.000 0.248 99 R C 1.271 177.602 176.300 0.051 0.000 1.155 99 R CA 1.885 58.018 56.100 0.055 0.000 0.979 99 R CB -1.004 29.308 30.300 0.020 0.000 0.869 99 R HN 0.751 nan 8.270 nan 0.000 0.452 100 D N -0.193 120.232 120.400 0.042 0.000 2.234 100 D HA -0.069 4.505 4.640 -0.110 0.000 0.205 100 D C 1.090 177.404 176.300 0.024 0.000 0.962 100 D CA 0.840 54.856 54.000 0.025 0.000 0.855 100 D CB -0.061 40.747 40.800 0.013 0.000 0.951 100 D HN 0.224 nan 8.370 nan 0.000 0.500 101 D N -0.243 120.186 120.400 0.049 0.000 2.219 101 D HA -0.037 4.537 4.640 -0.110 0.000 0.205 101 D C 0.053 176.350 176.300 -0.006 0.000 0.970 101 D CA 0.353 54.366 54.000 0.022 0.000 0.851 101 D CB 0.069 40.911 40.800 0.069 0.000 0.943 101 D HN 0.091 nan 8.370 nan 0.000 0.488 102 L N 0.977 122.216 121.223 0.026 0.000 2.525 102 L HA 0.038 4.312 4.340 -0.110 0.000 0.278 102 L C 0.955 177.826 176.870 0.001 0.000 1.218 102 L CA 0.040 54.882 54.840 0.002 0.000 0.878 102 L CB 0.406 42.484 42.059 0.032 0.000 1.127 102 L HN -0.068 nan 8.230 nan 0.000 0.492 103 V N 1.502 121.416 119.914 0.001 0.000 6.042 103 V HA 0.457 4.511 4.120 -0.110 0.000 0.274 103 V C 1.228 177.349 176.094 0.045 0.000 1.560 103 V CA 0.196 62.511 62.300 0.025 0.000 0.633 103 V CB 0.137 31.983 31.823 0.039 0.000 1.429 103 V HN 0.809 nan 8.190 nan 0.000 0.386 104 N N -0.902 117.844 118.700 0.077 0.000 2.395 104 N HA -0.027 4.647 4.740 -0.110 0.000 0.175 104 N C 0.097 175.715 175.510 0.180 0.000 1.029 104 N CA 0.941 54.054 53.050 0.106 0.000 0.897 104 N CB 0.071 38.620 38.487 0.103 0.000 0.991 104 N HN 0.785 nan 8.380 nan 0.000 0.441 105 Y N 1.468 121.781 120.300 0.021 0.000 2.535 105 Y HA 0.398 4.882 4.550 -0.111 0.000 0.341 105 Y C -1.256 174.653 175.900 0.015 0.000 1.041 105 Y CA -1.383 56.732 58.100 0.024 0.000 1.307 105 Y CB 0.293 38.775 38.460 0.037 0.000 1.095 105 Y HN -0.011 nan 8.280 nan 0.000 0.534 106 N N 7.769 126.319 118.700 -0.250 0.000 2.696 106 N HA 0.148 4.821 4.740 -0.110 0.000 0.308 106 N C -2.402 172.934 175.510 -0.289 0.000 1.915 106 N CA -1.241 51.676 53.050 -0.222 0.000 0.906 106 N CB 0.990 39.415 38.487 -0.105 0.000 1.284 106 N HN 0.442 nan 8.380 nan 0.000 0.488 107 P HA -0.158 nan 4.420 nan 0.000 0.216 107 P C 1.261 178.398 177.300 -0.272 0.000 1.157 107 P CA 1.118 63.987 63.100 -0.385 0.000 0.880 107 P CB 0.605 32.041 31.700 -0.440 0.000 0.791 108 I N -0.357 120.078 120.570 -0.225 0.000 2.556 108 I HA -0.070 4.033 4.170 -0.110 0.000 0.251 108 I C 2.580 178.734 176.117 0.060 0.000 1.105 108 I CA 1.995 63.226 61.300 -0.114 0.000 1.436 108 I CB -2.257 35.677 38.000 -0.110 0.000 1.139 108 I HN 0.084 nan 8.210 nan 0.000 0.438 109 T N 0.294 114.866 114.554 0.030 0.000 2.881 109 T HA -0.202 4.081 4.350 -0.110 0.000 0.270 109 T C 1.447 176.248 174.700 0.168 0.000 1.068 109 T CA 1.352 63.520 62.100 0.113 0.000 1.131 109 T CB -0.704 68.081 68.868 -0.139 0.000 0.871 109 T HN 0.600 nan 8.240 nan 0.000 0.479 110 E N 0.985 121.200 120.200 0.025 0.000 2.478 110 E HA -0.069 4.214 4.350 -0.110 0.000 0.198 110 E C 1.435 178.001 176.600 -0.057 0.000 1.046 110 E CA 0.413 56.821 56.400 0.013 0.000 0.870 110 E CB -0.056 29.619 29.700 -0.043 0.000 0.818 110 E HN 0.313 nan 8.360 nan 0.000 0.527 111 K N 0.428 120.728 120.400 -0.167 0.000 2.372 111 K HA 0.113 4.367 4.320 -0.110 0.000 0.200 111 K C 0.203 176.401 176.600 -0.671 0.000 1.022 111 K CA 0.073 56.115 56.287 -0.409 0.000 1.125 111 K CB 0.519 32.700 32.500 -0.532 0.000 0.855 111 K HN 0.350 nan 8.250 nan 0.000 0.524 112 H N -0.442 118.650 119.070 0.036 0.000 2.865 112 H HA 0.147 4.636 4.556 -0.111 0.000 0.247 112 H C 1.470 176.715 175.328 -0.137 0.000 1.181 112 H CA -0.195 55.853 56.048 -0.001 0.000 0.975 112 H CB 0.313 30.110 29.762 0.057 0.000 1.899 112 H HN -0.217 nan 8.280 nan 0.000 0.651 113 V N 0.867 120.723 119.914 -0.096 0.000 2.287 113 V HA -0.235 3.819 4.120 -0.110 0.000 0.248 113 V C 1.694 177.592 176.094 -0.327 0.000 1.053 113 V CA 2.065 64.159 62.300 -0.343 0.000 1.027 113 V CB -0.064 31.692 31.823 -0.112 0.000 0.646 113 V HN 0.376 nan 8.190 nan 0.000 0.447 114 D N -0.219 120.082 120.400 -0.165 0.000 2.378 114 D HA -0.041 4.532 4.640 -0.110 0.000 0.227 114 D C 1.839 178.077 176.300 -0.103 0.000 1.012 114 D CA 1.478 55.406 54.000 -0.121 0.000 0.905 114 D CB 0.268 41.023 40.800 -0.075 0.000 0.895 114 D HN 0.720 nan 8.370 nan 0.000 0.532 115 T N -4.258 110.230 114.554 -0.111 0.000 3.028 115 T HA 0.397 4.680 4.350 -0.110 0.000 0.262 115 T C 1.010 175.659 174.700 -0.085 0.000 0.916 115 T CA 0.426 62.488 62.100 -0.063 0.000 0.873 115 T CB 1.230 70.101 68.868 0.006 0.000 1.232 115 T HN 0.216 nan 8.240 nan 0.000 0.529 116 G N 1.489 110.183 108.800 -0.176 0.000 2.828 116 G HA2 0.023 3.916 3.960 -0.110 0.000 0.463 116 G HA3 0.023 3.916 3.960 -0.110 0.000 0.463 116 G C -0.823 174.104 174.900 0.045 0.000 1.394 116 G CA -0.253 44.767 45.100 -0.132 0.000 0.862 116 G HN 0.672 nan 8.290 nan 0.000 0.540 117 M N 0.527 120.211 119.600 0.141 0.000 2.484 117 M HA 0.479 4.893 4.480 -0.110 0.000 0.289 117 M C 0.697 177.027 176.300 0.050 0.000 1.206 117 M CA -0.364 54.975 55.300 0.066 0.000 0.892 117 M CB 2.665 35.317 32.600 0.088 0.000 1.712 117 M HN 1.139 nan 8.290 nan 0.000 0.462 118 T N -1.083 113.479 114.554 0.013 0.000 2.788 118 T HA 0.369 4.652 4.350 -0.110 0.000 0.287 118 T C 1.072 175.785 174.700 0.022 0.000 1.007 118 T CA -0.696 61.418 62.100 0.023 0.000 1.005 118 T CB 0.711 69.594 68.868 0.024 0.000 1.012 118 T HN 0.657 nan 8.240 nan 0.000 0.530 119 L N 0.312 121.553 121.223 0.029 0.000 2.131 119 L HA -0.041 4.232 4.340 -0.110 0.000 0.210 119 L C 2.996 179.875 176.870 0.016 0.000 1.092 119 L CA 1.481 56.332 54.840 0.018 0.000 0.759 119 L CB -0.504 41.573 42.059 0.030 0.000 0.903 119 L HN 0.837 nan 8.230 nan 0.000 0.435 120 K N 0.432 120.874 120.400 0.070 0.000 2.097 120 K HA -0.196 4.058 4.320 -0.110 0.000 0.205 120 K C 1.853 178.498 176.600 0.074 0.000 1.050 120 K CA 1.391 57.771 56.287 0.156 0.000 0.938 120 K CB 0.105 32.733 32.500 0.213 0.000 0.718 120 K HN 0.349 nan 8.250 nan 0.000 0.442 121 E N 0.492 120.706 120.200 0.023 0.000 2.107 121 E HA -0.133 4.150 4.350 -0.110 0.000 0.191 121 E C 2.040 178.587 176.600 -0.089 0.000 0.982 121 E CA 0.867 57.253 56.400 -0.024 0.000 0.809 121 E CB 0.033 29.703 29.700 -0.050 0.000 0.756 121 E HN 0.273 nan 8.360 nan 0.000 0.459 122 L N 0.496 121.665 121.223 -0.090 0.000 2.093 122 L HA -0.146 4.127 4.340 -0.110 0.000 0.208 122 L C 2.536 179.281 176.870 -0.209 0.000 1.085 122 L CA 0.895 55.664 54.840 -0.118 0.000 0.755 122 L CB -0.383 41.624 42.059 -0.087 0.000 0.904 122 L HN 0.155 nan 8.230 nan 0.000 0.435 123 A N -0.537 122.096 122.820 -0.312 0.000 1.930 123 A HA -0.256 3.998 4.320 -0.110 0.000 0.217 123 A C 2.126 179.189 177.584 -0.869 0.000 1.175 123 A CA 1.837 53.518 52.037 -0.593 0.000 0.627 123 A CB -0.526 18.000 19.000 -0.790 0.000 0.815 123 A HN 0.446 nan 8.150 nan 0.000 0.443 124 D N 0.187 120.118 120.400 -0.781 0.000 2.097 124 D HA -0.082 4.492 4.640 -0.110 0.000 0.197 124 D C 2.080 178.238 176.300 -0.238 0.000 0.984 124 D CA 1.458 55.073 54.000 -0.642 0.000 0.826 124 D CB -0.091 40.612 40.800 -0.162 0.000 0.973 124 D HN 0.320 nan 8.370 nan 0.000 0.460 125 A N 0.178 122.931 122.820 -0.111 0.000 1.969 125 A HA -0.096 4.158 4.320 -0.110 0.000 0.218 125 A C 2.365 179.960 177.584 0.019 0.000 1.169 125 A CA 1.828 53.894 52.037 0.048 0.000 0.635 125 A CB -0.534 18.465 19.000 -0.001 0.000 0.810 125 A HN 0.295 nan 8.150 nan 0.000 0.445 126 S N -0.540 115.101 115.700 -0.098 0.000 2.357 126 S HA -0.033 4.370 4.470 -0.110 0.000 0.221 126 S C 1.927 176.483 174.600 -0.073 0.000 1.031 126 S CA 1.275 59.430 58.200 -0.075 0.000 0.982 126 S CB -0.392 62.733 63.200 -0.125 0.000 0.853 126 S HN 0.491 nan 8.310 nan 0.000 0.458 127 L N 0.592 121.718 121.223 -0.162 0.000 2.044 127 L HA 0.064 4.338 4.340 -0.110 0.000 0.205 127 L C 2.852 179.676 176.870 -0.077 0.000 1.075 127 L CA 1.105 55.871 54.840 -0.123 0.000 0.747 127 L CB -0.355 41.598 42.059 -0.176 0.000 0.903 127 L HN 0.233 nan 8.230 nan 0.000 0.435 128 R N -1.559 118.880 120.500 -0.102 0.000 2.173 128 R HA -0.007 4.267 4.340 -0.110 0.000 0.208 128 R C 1.195 177.277 176.300 -0.364 0.000 1.035 128 R CA 0.821 56.808 56.100 -0.189 0.000 1.004 128 R CB 0.153 30.338 30.300 -0.191 0.000 0.917 128 R HN 0.328 nan 8.270 nan 0.000 0.462 129 Y N -0.878 119.432 120.300 0.017 0.000 2.500 129 Y HA 0.202 4.690 4.550 -0.105 0.000 0.246 129 Y C 0.731 176.710 175.900 0.132 0.000 1.146 129 Y CA -0.302 57.835 58.100 0.060 0.000 1.230 129 Y CB 1.104 39.574 38.460 0.016 0.000 1.214 129 Y HN -0.140 nan 8.280 nan 0.000 0.526 130 S N 1.555 117.367 115.700 0.187 0.000 3.641 130 S HA -0.222 4.181 4.470 -0.110 0.000 0.346 130 S C -0.155 174.609 174.600 0.274 0.000 1.074 130 S CA 0.565 58.877 58.200 0.188 0.000 1.026 130 S CB -1.296 62.011 63.200 0.180 0.000 0.908 130 S HN 0.578 nan 8.310 nan 0.000 0.479 131 D N 0.847 121.349 120.400 0.170 0.000 2.434 131 D HA 0.081 4.655 4.640 -0.110 0.000 0.252 131 D C 1.280 177.630 176.300 0.083 0.000 1.185 131 D CA -0.057 53.989 54.000 0.077 0.000 0.886 131 D CB 0.366 41.160 40.800 -0.011 0.000 1.148 131 D HN 0.371 nan 8.370 nan 0.000 0.483 132 N N 2.190 120.969 118.700 0.131 0.000 2.244 132 N HA -0.101 4.573 4.740 -0.110 0.000 0.183 132 N C 1.457 176.991 175.510 0.040 0.000 1.016 132 N CA 0.901 54.016 53.050 0.109 0.000 0.866 132 N CB 0.062 38.643 38.487 0.156 0.000 0.980 132 N HN 0.427 nan 8.380 nan 0.000 0.430 133 T N 0.507 115.047 114.554 -0.024 0.000 2.896 133 T HA 0.073 4.357 4.350 -0.110 0.000 0.263 133 T C 1.945 176.567 174.700 -0.129 0.000 1.050 133 T CA 0.981 63.022 62.100 -0.097 0.000 1.140 133 T CB -0.174 68.582 68.868 -0.186 0.000 0.877 133 T HN 0.273 nan 8.240 nan 0.000 0.457 134 A N 1.660 124.408 122.820 -0.120 0.000 1.883 134 A HA -0.205 4.048 4.320 -0.110 0.000 0.217 134 A C 2.265 179.807 177.584 -0.071 0.000 1.186 134 A CA 2.135 54.102 52.037 -0.118 0.000 0.624 134 A CB -0.804 18.137 19.000 -0.098 0.000 0.822 134 A HN 0.463 nan 8.150 nan 0.000 0.444 135 Q N 0.481 120.262 119.800 -0.031 0.000 2.084 135 Q HA -0.185 4.089 4.340 -0.110 0.000 0.202 135 Q C 1.664 177.694 176.000 0.050 0.000 0.978 135 Q CA 2.296 58.094 55.803 -0.007 0.000 0.844 135 Q CB -0.446 28.300 28.738 0.014 0.000 0.898 135 Q HN 0.640 nan 8.270 nan 0.000 0.426 136 N N -0.185 118.574 118.700 0.098 0.000 2.142 136 N HA -0.089 4.585 4.740 -0.110 0.000 0.186 136 N C 1.688 177.294 175.510 0.160 0.000 1.023 136 N CA 1.354 54.548 53.050 0.240 0.000 0.852 136 N CB -0.256 38.326 38.487 0.158 0.000 0.998 136 N HN 0.314 nan 8.380 nan 0.000 0.424 137 L N 0.457 121.691 121.223 0.020 0.000 2.093 137 L HA -0.070 4.204 4.340 -0.110 0.000 0.208 137 L C 1.988 178.872 176.870 0.023 0.000 1.085 137 L CA 0.593 55.429 54.840 -0.006 0.000 0.755 137 L CB -0.257 41.751 42.059 -0.085 0.000 0.904 137 L HN 0.109 nan 8.230 nan 0.000 0.435 138 I N -0.246 120.326 120.570 0.004 0.000 2.202 138 I HA -0.292 3.812 4.170 -0.110 0.000 0.242 138 I C 2.537 178.663 176.117 0.016 0.000 1.091 138 I CA 1.501 62.795 61.300 -0.011 0.000 1.368 138 I CB -0.845 37.122 38.000 -0.055 0.000 1.058 138 I HN 0.273 nan 8.210 nan 0.000 0.410 139 L N 0.824 122.072 121.223 0.042 0.000 2.013 139 L HA -0.291 3.983 4.340 -0.110 0.000 0.212 139 L C 2.707 179.648 176.870 0.118 0.000 1.073 139 L CA 1.768 56.627 54.840 0.031 0.000 0.753 139 L CB -0.326 41.723 42.059 -0.017 0.000 0.890 139 L HN 0.263 nan 8.230 nan 0.000 0.432 140 K N -0.893 119.647 120.400 0.233 0.000 2.097 140 K HA -0.230 4.024 4.320 -0.110 0.000 0.206 140 K C 2.082 178.742 176.600 0.101 0.000 1.049 140 K CA 1.256 57.667 56.287 0.206 0.000 0.933 140 K CB 0.044 32.629 32.500 0.141 0.000 0.717 140 K HN 0.325 nan 8.250 nan 0.000 0.442 141 Q N 0.539 120.379 119.800 0.066 0.000 2.170 141 Q HA -0.148 4.126 4.340 -0.110 0.000 0.203 141 Q C 1.993 178.012 176.000 0.031 0.000 0.976 141 Q CA 1.537 57.364 55.803 0.039 0.000 0.858 141 Q CB -0.108 28.644 28.738 0.024 0.000 0.907 141 Q HN 0.639 nan 8.270 nan 0.000 0.433 142 I N -4.697 115.888 120.570 0.024 0.000 3.875 142 I HA 0.386 4.490 4.170 -0.110 0.000 0.329 142 I C 0.911 177.038 176.117 0.018 0.000 1.295 142 I CA 0.627 61.933 61.300 0.011 0.000 1.129 142 I CB 0.255 38.247 38.000 -0.014 0.000 1.008 142 I HN 0.110 nan 8.210 nan 0.000 0.413 143 G N 0.637 109.460 108.800 0.038 0.000 2.168 143 G HA2 0.110 4.004 3.960 -0.110 0.000 0.197 143 G HA3 0.110 4.004 3.960 -0.110 0.000 0.197 143 G C 0.613 175.545 174.900 0.053 0.000 0.997 143 G CA -0.268 44.858 45.100 0.044 0.000 0.658 143 G HN 1.467 nan 8.290 nan 0.000 0.513 144 G N -0.503 108.330 108.800 0.056 0.000 2.756 144 G HA2 0.216 4.109 3.960 -0.110 0.000 0.678 144 G HA3 0.216 4.109 3.960 -0.110 0.000 0.678 144 G C -0.695 174.128 174.900 -0.128 0.000 1.349 144 G CA 0.186 45.296 45.100 0.017 0.000 0.847 144 G HN 0.729 nan 8.290 nan 0.000 0.548 145 P HA -0.141 nan 4.420 nan 0.000 0.216 145 P C 1.321 178.571 177.300 -0.083 0.000 1.150 145 P CA 2.026 65.000 63.100 -0.209 0.000 0.843 145 P CB 0.137 31.688 31.700 -0.249 0.000 0.787 146 E N 0.358 120.533 120.200 -0.043 0.000 2.106 146 E HA -0.108 4.176 4.350 -0.110 0.000 0.192 146 E C 2.149 178.744 176.600 -0.008 0.000 0.984 146 E CA 1.527 57.921 56.400 -0.011 0.000 0.806 146 E CB -0.871 28.834 29.700 0.008 0.000 0.750 146 E HN 0.082 nan 8.360 nan 0.000 0.458 147 S N 0.024 115.718 115.700 -0.010 0.000 2.383 147 S HA -0.097 4.307 4.470 -0.110 0.000 0.227 147 S C 1.706 176.301 174.600 -0.009 0.000 1.026 147 S CA 0.916 59.114 58.200 -0.002 0.000 0.981 147 S CB -0.390 62.812 63.200 0.004 0.000 0.818 147 S HN 0.327 nan 8.310 nan 0.000 0.472 148 L N 2.286 123.489 121.223 -0.033 0.000 2.042 148 L HA -0.040 4.234 4.340 -0.110 0.000 0.210 148 L C 2.126 178.985 176.870 -0.018 0.000 1.076 148 L CA 1.873 56.689 54.840 -0.041 0.000 0.749 148 L CB -0.552 41.453 42.059 -0.089 0.000 0.893 148 L HN 0.139 nan 8.230 nan 0.000 0.432 149 K N -0.461 119.929 120.400 -0.016 0.000 2.026 149 K HA -0.220 4.034 4.320 -0.110 0.000 0.208 149 K C 2.189 178.794 176.600 0.008 0.000 1.048 149 K CA 1.675 57.962 56.287 0.001 0.000 0.929 149 K CB -0.075 32.429 32.500 0.006 0.000 0.713 149 K HN 0.331 nan 8.250 nan 0.000 0.439 150 K N 0.374 120.779 120.400 0.008 0.000 2.063 150 K HA -0.149 4.104 4.320 -0.110 0.000 0.208 150 K C 2.072 178.683 176.600 0.019 0.000 1.048 150 K CA 1.469 57.763 56.287 0.012 0.000 0.928 150 K CB -0.002 32.505 32.500 0.012 0.000 0.713 150 K HN 0.200 nan 8.250 nan 0.000 0.442 151 E N 0.816 121.034 120.200 0.030 0.000 2.106 151 E HA -0.138 4.146 4.350 -0.110 0.000 0.192 151 E C 2.115 178.756 176.600 0.068 0.000 0.984 151 E CA 0.888 57.321 56.400 0.055 0.000 0.806 151 E CB -0.057 29.688 29.700 0.075 0.000 0.750 151 E HN 0.319 nan 8.360 nan 0.000 0.458 152 L N 0.514 121.773 121.223 0.060 0.000 2.093 152 L HA -0.117 4.156 4.340 -0.110 0.000 0.208 152 L C 2.538 179.410 176.870 0.004 0.000 1.085 152 L CA 0.716 55.586 54.840 0.049 0.000 0.755 152 L CB -0.299 41.783 42.059 0.038 0.000 0.904 152 L HN -0.028 nan 8.230 nan 0.000 0.435 153 R N 0.655 121.158 120.500 0.004 0.000 2.096 153 R HA -0.132 4.142 4.340 -0.110 0.000 0.235 153 R C 2.157 178.448 176.300 -0.015 0.000 1.127 153 R CA 1.162 57.258 56.100 -0.008 0.000 0.968 153 R CB -0.392 29.907 30.300 -0.002 0.000 0.861 153 R HN 0.404 nan 8.270 nan 0.000 0.440 154 K N 0.709 121.105 120.400 -0.008 0.000 2.057 154 K HA -0.064 4.190 4.320 -0.110 0.000 0.206 154 K C 1.994 178.572 176.600 -0.038 0.000 1.050 154 K CA 1.366 57.645 56.287 -0.014 0.000 0.935 154 K CB -0.218 32.283 32.500 0.002 0.000 0.715 154 K HN 0.292 nan 8.250 nan 0.000 0.439 155 I N -3.074 117.460 120.570 -0.060 0.000 3.444 155 I HA 0.174 4.277 4.170 -0.110 0.000 0.287 155 I C 0.888 176.937 176.117 -0.113 0.000 1.302 155 I CA 0.718 61.946 61.300 -0.121 0.000 1.368 155 I CB 0.051 37.903 38.000 -0.246 0.000 1.048 155 I HN 0.244 nan 8.210 nan 0.000 0.487 156 G N 1.083 109.837 108.800 -0.076 0.000 2.184 156 G HA2 -0.254 3.639 3.960 -0.110 0.000 0.206 156 G HA3 -0.254 3.639 3.960 -0.110 0.000 0.206 156 G C -0.101 174.758 174.900 -0.067 0.000 0.995 156 G CA 0.132 45.191 45.100 -0.070 0.000 0.651 156 G HN 0.521 nan 8.290 nan 0.000 0.511 157 D N 0.797 121.158 120.400 -0.064 0.000 2.374 157 D HA 0.480 5.054 4.640 -0.110 0.000 0.240 157 D C 0.919 177.200 176.300 -0.031 0.000 1.229 157 D CA -0.175 53.794 54.000 -0.052 0.000 0.895 157 D CB 0.988 41.764 40.800 -0.040 0.000 1.046 157 D HN 0.219 nan 8.370 nan 0.000 0.498 158 E N 2.083 122.264 120.200 -0.033 0.000 2.481 158 E HA 0.104 4.388 4.350 -0.110 0.000 0.198 158 E C 1.236 177.828 176.600 -0.012 0.000 1.027 158 E CA 0.064 56.452 56.400 -0.021 0.000 0.900 158 E CB 0.700 30.385 29.700 -0.025 0.000 0.993 158 E HN 0.312 nan 8.360 nan 0.000 0.482 159 V N -0.629 119.279 119.914 -0.010 0.000 2.690 159 V HA 0.047 4.101 4.120 -0.110 0.000 0.240 159 V C 0.755 176.873 176.094 0.041 0.000 1.078 159 V CA 0.685 62.988 62.300 0.005 0.000 1.102 159 V CB 0.203 32.022 31.823 -0.007 0.000 0.800 159 V HN 0.074 nan 8.190 nan 0.000 0.479 160 T N 2.853 117.439 114.554 0.053 0.000 2.871 160 T HA -0.020 4.264 4.350 -0.110 0.000 0.296 160 T C 0.332 175.112 174.700 0.134 0.000 0.998 160 T CA 0.622 62.792 62.100 0.118 0.000 1.162 160 T CB -0.339 68.554 68.868 0.041 0.000 0.947 160 T HN 0.463 nan 8.240 nan 0.000 0.536 161 N N 4.363 123.202 118.700 0.232 0.000 2.918 161 N HA 0.186 4.859 4.740 -0.110 0.000 0.270 161 N C -2.726 172.921 175.510 0.228 0.000 1.536 161 N CA -1.908 51.238 53.050 0.160 0.000 0.877 161 N CB 0.983 39.514 38.487 0.074 0.000 1.190 161 N HN 0.317 nan 8.380 nan 0.000 0.492 162 P HA 0.134 nan 4.420 nan 0.000 0.276 162 P C -0.406 176.945 177.300 0.086 0.000 1.235 162 P CA 0.351 63.599 63.100 0.248 0.000 0.772 162 P CB 1.762 33.512 31.700 0.083 0.000 0.871 163 E N 1.861 122.097 120.200 0.059 0.000 2.505 163 E HA 0.124 4.407 4.350 -0.110 0.000 0.212 163 E C 0.490 177.081 176.600 -0.014 0.000 0.825 163 E CA -0.019 56.386 56.400 0.009 0.000 1.333 163 E CB 0.717 30.423 29.700 0.010 0.000 1.319 163 E HN 0.427 nan 8.360 nan 0.000 0.658 164 R N -0.505 119.985 120.500 -0.017 0.000 2.950 164 R HA 0.502 4.776 4.340 -0.110 0.000 0.253 164 R C -0.874 175.378 176.300 -0.080 0.000 1.168 164 R CA -0.744 55.363 56.100 0.011 0.000 1.014 164 R CB 1.151 31.497 30.300 0.076 0.000 1.228 164 R HN -0.175 nan 8.270 nan 0.000 0.487 165 F N 0.446 120.423 119.950 0.046 0.000 2.403 165 F HA 0.258 4.720 4.527 -0.108 0.000 0.326 165 F C 0.948 176.776 175.800 0.046 0.000 1.099 165 F CA -0.433 57.592 58.000 0.041 0.000 1.036 165 F CB 0.763 39.777 39.000 0.024 0.000 1.336 165 F HN 0.098 nan 8.300 nan 0.000 0.497 166 E N 2.247 122.607 120.200 0.268 0.000 2.331 166 E HA 0.153 4.436 4.350 -0.110 0.000 0.272 166 E C -1.908 174.778 176.600 0.143 0.000 1.036 166 E CA -1.467 55.032 56.400 0.165 0.000 0.864 166 E CB 1.056 30.839 29.700 0.139 0.000 1.035 166 E HN 0.225 nan 8.360 nan 0.000 0.408 167 P HA 0.075 nan 4.420 nan 0.000 0.268 167 P C 0.331 177.679 177.300 0.080 0.000 1.329 167 P CA 0.136 63.292 63.100 0.093 0.000 0.899 167 P CB 0.595 32.342 31.700 0.080 0.000 1.378 168 E N 1.287 121.541 120.200 0.090 0.000 2.209 168 E HA -0.159 4.125 4.350 -0.110 0.000 0.196 168 E C 1.909 178.540 176.600 0.051 0.000 0.993 168 E CA 1.023 57.466 56.400 0.072 0.000 0.819 168 E CB -1.168 28.584 29.700 0.085 0.000 0.745 168 E HN 0.364 nan 8.360 nan 0.000 0.477 169 L N 0.001 121.260 121.223 0.060 0.000 2.450 169 L HA -0.005 4.269 4.340 -0.110 0.000 0.224 169 L C 1.411 178.262 176.870 -0.032 0.000 1.149 169 L CA 1.453 56.303 54.840 0.016 0.000 0.816 169 L CB -0.701 41.403 42.059 0.075 0.000 0.932 169 L HN -0.134 nan 8.230 nan 0.000 0.449 170 N N 0.754 119.460 118.700 0.010 0.000 2.446 170 N HA -0.055 4.619 4.740 -0.110 0.000 0.179 170 N C 0.170 175.690 175.510 0.017 0.000 1.054 170 N CA 0.476 53.530 53.050 0.007 0.000 0.905 170 N CB -0.091 38.416 38.487 0.033 0.000 0.973 170 N HN 0.653 nan 8.380 nan 0.000 0.448 171 E N 1.334 121.545 120.200 0.019 0.000 2.053 171 E HA 0.122 4.406 4.350 -0.110 0.000 0.297 171 E C -0.717 175.894 176.600 0.018 0.000 1.173 171 E CA -0.023 56.398 56.400 0.035 0.000 1.219 171 E CB 0.260 29.979 29.700 0.032 0.000 1.103 171 E HN -0.083 nan 8.360 nan 0.000 0.476 172 V N 2.970 122.899 119.914 0.024 0.000 2.409 172 V HA 0.208 4.261 4.120 -0.110 0.000 0.291 172 V C 0.116 176.190 176.094 -0.035 0.000 1.020 172 V CA -1.106 61.173 62.300 -0.036 0.000 0.848 172 V CB 1.470 33.228 31.823 -0.109 0.000 0.990 172 V HN 0.454 nan 8.190 nan 0.000 0.430 173 N N 4.353 123.009 118.700 -0.074 0.000 2.489 173 N HA 0.483 5.157 4.740 -0.110 0.000 0.284 173 N C -2.703 172.630 175.510 -0.294 0.000 1.158 173 N CA -1.585 51.369 53.050 -0.160 0.000 0.965 173 N CB 1.517 39.989 38.487 -0.024 0.000 1.195 173 N HN 0.313 nan 8.380 nan 0.000 0.506 174 P HA 0.019 nan 4.420 nan 0.000 0.263 174 P C 0.866 178.044 177.300 -0.204 0.000 1.175 174 P CA 0.941 63.833 63.100 -0.346 0.000 0.761 174 P CB 0.295 31.796 31.700 -0.332 0.000 0.794 175 G N 1.667 110.355 108.800 -0.186 0.000 2.284 175 G HA2 -0.242 3.651 3.960 -0.110 0.000 0.247 175 G HA3 -0.242 3.651 3.960 -0.110 0.000 0.247 175 G C 0.063 174.893 174.900 -0.118 0.000 1.012 175 G CA -0.233 44.787 45.100 -0.134 0.000 0.618 175 G HN 0.567 nan 8.290 nan 0.000 0.521 176 E N 0.660 120.783 120.200 -0.128 0.000 2.366 176 E HA 0.455 4.738 4.350 -0.110 0.000 0.266 176 E C 1.465 177.998 176.600 -0.113 0.000 1.051 176 E CA 0.366 56.702 56.400 -0.106 0.000 0.884 176 E CB 0.818 30.459 29.700 -0.099 0.000 1.006 176 E HN 0.397 nan 8.360 nan 0.000 0.417 177 T N -0.992 113.509 114.554 -0.089 0.000 3.001 177 T HA -0.057 4.227 4.350 -0.110 0.000 0.251 177 T C 0.634 175.283 174.700 -0.087 0.000 1.040 177 T CA -0.444 61.607 62.100 -0.082 0.000 0.985 177 T CB 0.058 68.894 68.868 -0.053 0.000 1.011 177 T HN 0.522 nan 8.240 nan 0.000 0.509 178 Q N 2.137 121.885 119.800 -0.086 0.000 2.263 178 Q HA 0.076 4.349 4.340 -0.110 0.000 0.289 178 Q C -0.730 175.159 176.000 -0.184 0.000 1.061 178 Q CA 0.248 55.998 55.803 -0.088 0.000 0.927 178 Q CB -0.189 28.510 28.738 -0.064 0.000 1.154 178 Q HN 0.299 nan 8.270 nan 0.000 0.378 179 D N 1.207 121.478 120.400 -0.215 0.000 2.772 179 D HA -0.152 4.422 4.640 -0.110 0.000 0.233 179 D C -0.514 175.098 176.300 -1.147 0.000 1.143 179 D CA 1.646 55.247 54.000 -0.665 0.000 0.700 179 D CB -1.533 38.950 40.800 -0.529 0.000 1.076 179 D HN 0.872 nan 8.370 nan 0.000 0.430 180 T N -4.218 110.044 114.554 -0.487 0.000 2.907 180 T HA 0.766 5.049 4.350 -0.110 0.000 0.290 180 T C -0.120 174.662 174.700 0.136 0.000 1.066 180 T CA -0.350 61.605 62.100 -0.243 0.000 1.012 180 T CB 3.405 72.193 68.868 -0.134 0.000 1.184 180 T HN 0.067 nan 8.240 nan 0.000 0.522 181 S N -0.665 115.154 115.700 0.198 0.000 2.724 181 S HA 0.798 5.202 4.470 -0.110 0.000 0.278 181 S C -1.186 173.514 174.600 0.168 0.000 1.190 181 S CA -0.178 58.144 58.200 0.204 0.000 0.860 181 S CB 1.076 64.442 63.200 0.276 0.000 1.206 181 S HN 1.490 nan 8.310 nan 0.000 0.507 182 T N -0.893 113.731 114.554 0.117 0.000 2.916 182 T HA 0.787 5.071 4.350 -0.110 0.000 0.292 182 T C 1.203 175.938 174.700 0.059 0.000 1.064 182 T CA -0.063 62.110 62.100 0.121 0.000 1.011 182 T CB 1.100 70.000 68.868 0.053 0.000 1.152 182 T HN 0.997 nan 8.240 nan 0.000 0.510 183 A N 0.771 123.623 122.820 0.055 0.000 1.908 183 A HA -0.063 4.191 4.320 -0.110 0.000 0.218 183 A C 2.402 179.975 177.584 -0.018 0.000 1.181 183 A CA 1.771 53.822 52.037 0.024 0.000 0.627 183 A CB -0.886 18.142 19.000 0.048 0.000 0.818 183 A HN 0.915 nan 8.150 nan 0.000 0.445 184 R N -0.547 119.859 120.500 -0.156 0.000 2.081 184 R HA -0.098 4.176 4.340 -0.110 0.000 0.235 184 R C 2.323 178.361 176.300 -0.436 0.000 1.131 184 R CA 1.417 57.139 56.100 -0.631 0.000 0.960 184 R CB -0.367 29.563 30.300 -0.617 0.000 0.856 184 R HN 0.461 nan 8.270 nan 0.000 0.436 185 A N 0.908 123.602 122.820 -0.211 0.000 1.898 185 A HA -0.081 4.173 4.320 -0.110 0.000 0.216 185 A C 2.191 179.723 177.584 -0.087 0.000 1.181 185 A CA 0.931 52.888 52.037 -0.134 0.000 0.620 185 A CB -0.430 18.532 19.000 -0.063 0.000 0.819 185 A HN 0.311 nan 8.150 nan 0.000 0.442 186 L N -0.843 120.351 121.223 -0.047 0.000 2.056 186 L HA -0.166 4.107 4.340 -0.110 0.000 0.207 186 L C 3.097 179.960 176.870 -0.012 0.000 1.078 186 L CA 1.024 55.852 54.840 -0.020 0.000 0.749 186 L CB -0.543 41.518 42.059 0.003 0.000 0.901 186 L HN 0.447 nan 8.230 nan 0.000 0.433 187 A N -0.384 122.432 122.820 -0.007 0.000 1.898 187 A HA -0.177 4.077 4.320 -0.110 0.000 0.216 187 A C 2.353 179.948 177.584 0.018 0.000 1.181 187 A CA 2.221 54.292 52.037 0.057 0.000 0.620 187 A CB -0.861 18.289 19.000 0.249 0.000 0.819 187 A HN 0.362 nan 8.150 nan 0.000 0.442 188 T N -0.009 114.499 114.554 -0.077 0.000 2.746 188 T HA -0.104 4.179 4.350 -0.110 0.000 0.267 188 T C 2.255 176.909 174.700 -0.076 0.000 1.039 188 T CA 1.739 63.785 62.100 -0.091 0.000 1.142 188 T CB -0.297 68.467 68.868 -0.174 0.000 0.866 188 T HN 0.453 nan 8.240 nan 0.000 0.444 189 S N 1.135 116.797 115.700 -0.063 0.000 2.383 189 S HA 0.002 4.405 4.470 -0.110 0.000 0.227 189 S C 1.921 176.550 174.600 0.049 0.000 1.026 189 S CA 0.546 58.717 58.200 -0.049 0.000 0.981 189 S CB -0.422 62.789 63.200 0.017 0.000 0.818 189 S HN 0.255 nan 8.310 nan 0.000 0.472 190 L N 2.052 123.322 121.223 0.079 0.000 2.046 190 L HA -0.091 4.183 4.340 -0.110 0.000 0.208 190 L C 2.421 179.347 176.870 0.093 0.000 1.077 190 L CA 1.842 56.758 54.840 0.126 0.000 0.747 190 L CB -0.797 41.302 42.059 0.067 0.000 0.896 190 L HN 0.320 nan 8.230 nan 0.000 0.432 191 Q N -0.715 119.103 119.800 0.031 0.000 2.096 191 Q HA -0.247 4.026 4.340 -0.110 0.000 0.204 191 Q C 2.129 178.119 176.000 -0.016 0.000 0.982 191 Q CA 1.976 57.785 55.803 0.010 0.000 0.850 191 Q CB -0.243 28.498 28.738 0.005 0.000 0.901 191 Q HN 0.639 nan 8.270 nan 0.000 0.422 192 A N 0.053 122.815 122.820 -0.097 0.000 1.908 192 A HA -0.186 4.068 4.320 -0.110 0.000 0.218 192 A C 1.679 179.127 177.584 -0.226 0.000 1.181 192 A CA 1.567 53.468 52.037 -0.227 0.000 0.627 192 A CB -0.831 17.915 19.000 -0.423 0.000 0.818 192 A HN 0.497 nan 8.150 nan 0.000 0.445 193 F N -0.787 119.169 119.950 0.009 0.000 2.335 193 F HA 0.212 4.666 4.527 -0.122 0.000 0.296 193 F C 2.596 178.418 175.800 0.037 0.000 1.091 193 F CA 0.718 58.730 58.000 0.021 0.000 1.399 193 F CB -0.266 38.746 39.000 0.021 0.000 1.067 193 F HN 0.248 nan 8.300 nan 0.000 0.520 194 A N -1.041 121.910 122.820 0.219 0.000 2.095 194 A HA 0.256 4.510 4.320 -0.110 0.000 0.212 194 A C 1.808 179.473 177.584 0.135 0.000 1.162 194 A CA 0.741 52.881 52.037 0.171 0.000 0.753 194 A CB -0.260 18.835 19.000 0.158 0.000 0.840 194 A HN 0.359 nan 8.150 nan 0.000 0.468 195 L N -1.564 119.713 121.223 0.090 0.000 2.803 195 L HA 0.174 4.448 4.340 -0.110 0.000 0.246 195 L C 1.490 178.386 176.870 0.044 0.000 1.100 195 L CA -0.050 54.834 54.840 0.074 0.000 0.919 195 L CB -0.020 42.069 42.059 0.050 0.000 1.285 195 L HN 0.150 nan 8.230 nan 0.000 0.522 196 E N 1.318 121.528 120.200 0.016 0.000 3.400 196 E HA -0.002 4.282 4.350 -0.110 0.000 0.525 196 E C 0.140 176.741 176.600 0.001 0.000 0.243 196 E CA 0.770 57.165 56.400 -0.007 0.000 3.036 196 E CB -0.008 29.663 29.700 -0.049 0.000 2.308 196 E HN 0.297 nan 8.360 nan 0.000 0.376 197 D N -0.940 119.450 120.400 -0.018 0.000 2.602 197 D HA 0.100 4.673 4.640 -0.110 0.000 0.265 197 D C 0.611 176.908 176.300 -0.006 0.000 1.454 197 D CA -0.094 53.904 54.000 -0.004 0.000 0.795 197 D CB 0.045 40.840 40.800 -0.007 0.000 1.140 197 D HN -0.081 nan 8.370 nan 0.000 0.486 198 K N 0.445 120.825 120.400 -0.033 0.000 2.442 198 K HA 0.241 4.495 4.320 -0.110 0.000 0.198 198 K C 0.427 177.084 176.600 0.095 0.000 1.042 198 K CA 0.657 56.926 56.287 -0.030 0.000 0.958 198 K CB 0.218 32.576 32.500 -0.237 0.000 0.766 198 K HN 0.306 nan 8.250 nan 0.000 0.474 199 L N 0.544 121.829 121.223 0.104 0.000 2.434 199 L HA 0.400 4.674 4.340 -0.110 0.000 0.260 199 L C -2.590 174.321 176.870 0.069 0.000 0.983 199 L CA -2.423 52.487 54.840 0.117 0.000 0.820 199 L CB 2.756 44.915 42.059 0.168 0.000 1.361 199 L HN -0.175 nan 8.230 nan 0.000 0.410 200 P HA 0.088 nan 4.420 nan 0.000 0.278 200 P C 0.580 177.895 177.300 0.026 0.000 1.238 200 P CA -0.342 62.777 63.100 0.031 0.000 0.794 200 P CB 1.431 33.144 31.700 0.023 0.000 0.955 201 S N 1.918 117.629 115.700 0.017 0.000 2.406 201 S HA -0.333 4.071 4.470 -0.110 0.000 0.242 201 S C 1.795 176.392 174.600 -0.005 0.000 1.079 201 S CA 2.149 60.355 58.200 0.010 0.000 1.133 201 S CB -1.337 61.864 63.200 0.001 0.000 1.005 201 S HN 0.579 nan 8.310 nan 0.000 0.443 202 E N 1.954 122.145 120.200 -0.015 0.000 2.058 202 E HA -0.164 4.120 4.350 -0.110 0.000 0.194 202 E C 2.002 178.573 176.600 -0.049 0.000 0.997 202 E CA 1.853 58.231 56.400 -0.036 0.000 0.801 202 E CB -0.455 29.225 29.700 -0.032 0.000 0.746 202 E HN 0.744 nan 8.360 nan 0.000 0.450 203 K N -0.500 119.887 120.400 -0.022 0.000 2.148 203 K HA -0.065 4.189 4.320 -0.110 0.000 0.204 203 K C 2.335 178.932 176.600 -0.005 0.000 1.050 203 K CA 0.951 57.227 56.287 -0.018 0.000 0.942 203 K CB -0.072 32.443 32.500 0.025 0.000 0.724 203 K HN -0.060 nan 8.250 nan 0.000 0.446 204 R N 1.461 121.975 120.500 0.023 0.000 2.080 204 R HA -0.112 4.161 4.340 -0.110 0.000 0.236 204 R C 2.017 178.331 176.300 0.023 0.000 1.137 204 R CA 1.517 57.649 56.100 0.054 0.000 0.943 204 R CB -0.332 30.004 30.300 0.061 0.000 0.846 204 R HN 0.155 nan 8.270 nan 0.000 0.431 205 E N 0.378 120.563 120.200 -0.024 0.000 2.153 205 E HA -0.180 4.104 4.350 -0.110 0.000 0.194 205 E C 2.085 178.600 176.600 -0.142 0.000 0.988 205 E CA 0.712 57.072 56.400 -0.066 0.000 0.811 205 E CB -0.403 29.247 29.700 -0.084 0.000 0.746 205 E HN 0.344 nan 8.360 nan 0.000 0.466 206 L N 0.221 121.323 121.223 -0.203 0.000 1.976 206 L HA -0.194 4.080 4.340 -0.110 0.000 0.209 206 L C 2.457 179.079 176.870 -0.413 0.000 1.071 206 L CA 0.956 55.526 54.840 -0.449 0.000 0.746 206 L CB -0.281 41.505 42.059 -0.456 0.000 0.890 206 L HN 0.175 nan 8.230 nan 0.000 0.432 207 L N 0.196 121.369 121.223 -0.083 0.000 2.012 207 L HA -0.263 4.010 4.340 -0.110 0.000 0.210 207 L C 2.288 179.261 176.870 0.171 0.000 1.073 207 L CA 1.880 56.825 54.840 0.176 0.000 0.748 207 L CB -0.495 41.665 42.059 0.168 0.000 0.891 207 L HN 0.176 nan 8.230 nan 0.000 0.431 208 I N -0.382 120.256 120.570 0.113 0.000 2.208 208 I HA -0.299 3.805 4.170 -0.110 0.000 0.245 208 I C 2.050 178.237 176.117 0.116 0.000 1.097 208 I CA 1.464 62.864 61.300 0.167 0.000 1.363 208 I CB -0.574 37.538 38.000 0.187 0.000 1.051 208 I HN 0.327 nan 8.210 nan 0.000 0.413 209 D N -0.052 120.344 120.400 -0.007 0.000 2.144 209 D HA -0.184 4.390 4.640 -0.110 0.000 0.200 209 D C 1.997 178.339 176.300 0.069 0.000 0.978 209 D CA 1.066 55.042 54.000 -0.041 0.000 0.833 209 D CB -0.193 40.506 40.800 -0.168 0.000 0.961 209 D HN 0.379 nan 8.370 nan 0.000 0.470 210 W N 1.032 122.346 121.300 0.024 0.000 2.354 210 W HA -0.002 4.586 4.660 -0.120 0.000 0.315 210 W C 2.410 178.940 176.519 0.018 0.000 1.206 210 W CA 0.506 57.861 57.345 0.016 0.000 1.290 210 W CB -0.920 28.548 29.460 0.012 0.000 1.152 210 W HN 0.046 nan 8.180 nan 0.000 0.489 211 M N 0.048 119.824 119.600 0.294 0.000 2.213 211 M HA -0.197 4.217 4.480 -0.110 0.000 0.263 211 M C 1.949 178.342 176.300 0.155 0.000 1.062 211 M CA 1.538 56.948 55.300 0.183 0.000 1.105 211 M CB -0.625 32.078 32.600 0.173 0.000 1.385 211 M HN -0.116 nan 8.290 nan 0.000 0.417 212 K N 0.216 120.716 120.400 0.168 0.000 2.147 212 K HA -0.100 4.154 4.320 -0.110 0.000 0.205 212 K C 1.208 177.868 176.600 0.099 0.000 1.049 212 K CA 0.991 57.365 56.287 0.146 0.000 0.936 212 K CB -0.017 32.546 32.500 0.105 0.000 0.722 212 K HN 0.369 nan 8.250 nan 0.000 0.446 213 R N 1.243 121.801 120.500 0.096 0.000 2.568 213 R HA 0.074 4.348 4.340 -0.110 0.000 0.288 213 R C -0.060 176.251 176.300 0.018 0.000 1.077 213 R CA -0.378 55.760 56.100 0.063 0.000 1.102 213 R CB -0.221 30.129 30.300 0.083 0.000 1.278 213 R HN 0.092 nan 8.270 nan 0.000 0.560 214 N N 1.162 119.872 118.700 0.017 0.000 2.441 214 N HA -0.071 4.603 4.740 -0.110 0.000 0.251 214 N C 1.072 176.527 175.510 -0.091 0.000 1.242 214 N CA 0.607 53.630 53.050 -0.045 0.000 0.898 214 N CB 1.134 39.615 38.487 -0.010 0.000 1.100 214 N HN 0.100 nan 8.380 nan 0.000 0.443 215 T N -2.283 112.155 114.554 -0.192 0.000 3.023 215 T HA 0.016 4.300 4.350 -0.110 0.000 0.253 215 T C 1.226 175.876 174.700 -0.084 0.000 1.038 215 T CA 0.690 62.682 62.100 -0.179 0.000 0.962 215 T CB -0.540 68.100 68.868 -0.380 0.000 1.018 215 T HN 0.570 nan 8.240 nan 0.000 0.521 216 T N -1.901 112.616 114.554 -0.062 0.000 3.086 216 T HA 0.380 4.664 4.350 -0.110 0.000 0.250 216 T C 1.527 176.223 174.700 -0.007 0.000 1.074 216 T CA 0.303 62.398 62.100 -0.009 0.000 0.988 216 T CB 0.025 68.898 68.868 0.009 0.000 0.988 216 T HN 0.380 nan 8.240 nan 0.000 0.530 217 G N 0.545 109.338 108.800 -0.013 0.000 3.899 217 G HA2 0.257 4.151 3.960 -0.110 0.000 0.293 217 G HA3 0.257 4.151 3.960 -0.110 0.000 0.293 217 G C 0.397 175.294 174.900 -0.004 0.000 1.054 217 G CA -0.348 44.745 45.100 -0.013 0.000 0.846 217 G HN 0.241 nan 8.290 nan 0.000 0.525 218 D N 1.409 121.812 120.400 0.005 0.000 2.218 218 D HA -0.068 4.506 4.640 -0.110 0.000 0.204 218 D C 2.367 178.671 176.300 0.007 0.000 0.976 218 D CA 1.211 55.217 54.000 0.011 0.000 0.853 218 D CB 0.226 41.036 40.800 0.018 0.000 0.939 218 D HN 0.385 nan 8.370 nan 0.000 0.481 219 A N -0.584 122.240 122.820 0.007 0.000 2.308 219 A HA 0.244 4.497 4.320 -0.110 0.000 0.217 219 A C 1.440 179.015 177.584 -0.016 0.000 1.216 219 A CA -0.052 51.987 52.037 0.004 0.000 0.864 219 A CB 0.110 19.124 19.000 0.023 0.000 0.902 219 A HN 0.081 nan 8.150 nan 0.000 0.499 220 L N -1.584 119.623 121.223 -0.028 0.000 2.617 220 L HA 0.352 4.626 4.340 -0.110 0.000 0.193 220 L C 1.832 178.671 176.870 -0.052 0.000 1.655 220 L CA -0.466 54.343 54.840 -0.053 0.000 3.079 220 L CB -0.641 41.379 42.059 -0.065 0.000 2.896 220 L HN 0.121 nan 8.230 nan 0.000 0.876 221 I N 0.022 120.562 120.570 -0.051 0.000 2.194 221 I HA -0.290 3.814 4.170 -0.110 0.000 0.246 221 I C 2.793 178.889 176.117 -0.035 0.000 1.093 221 I CA 1.435 62.708 61.300 -0.046 0.000 1.355 221 I CB -0.331 37.648 38.000 -0.036 0.000 1.046 221 I HN 0.397 nan 8.210 nan 0.000 0.413 222 R N 0.604 121.096 120.500 -0.013 0.000 2.105 222 R HA -0.151 4.123 4.340 -0.110 0.000 0.239 222 R C 2.081 178.370 176.300 -0.018 0.000 1.135 222 R CA 1.504 57.606 56.100 0.003 0.000 0.967 222 R CB -0.374 29.937 30.300 0.018 0.000 0.861 222 R HN 0.366 nan 8.270 nan 0.000 0.442 223 A N -0.136 122.667 122.820 -0.028 0.000 2.238 223 A HA 0.125 4.379 4.320 -0.110 0.000 0.208 223 A C 1.544 179.092 177.584 -0.061 0.000 1.177 223 A CA 0.857 52.874 52.037 -0.034 0.000 0.804 223 A CB 0.135 19.122 19.000 -0.022 0.000 0.823 223 A HN 0.416 nan 8.150 nan 0.000 0.482 224 G N -0.591 108.158 108.800 -0.085 0.000 3.228 224 G HA2 0.405 4.298 3.960 -0.110 0.000 0.245 224 G HA3 0.405 4.298 3.960 -0.110 0.000 0.245 224 G C 0.295 175.071 174.900 -0.206 0.000 1.051 224 G CA 0.720 45.749 45.100 -0.119 0.000 0.809 224 G HN 0.779 nan 8.290 nan 0.000 0.531 225 V N -2.062 117.709 119.914 -0.238 0.000 2.769 225 V HA 0.777 4.830 4.120 -0.110 0.000 0.312 225 V C -2.673 173.143 176.094 -0.463 0.000 1.058 225 V CA -2.760 59.256 62.300 -0.473 0.000 0.952 225 V CB 1.803 33.406 31.823 -0.366 0.000 1.019 225 V HN -0.093 nan 8.190 nan 0.000 0.445 226 P HA 0.247 nan 4.420 nan 0.000 0.270 226 P C -0.661 176.581 177.300 -0.097 0.000 1.223 226 P CA -0.157 62.706 63.100 -0.396 0.000 0.785 226 P CB 0.282 31.747 31.700 -0.391 0.000 0.923 227 E N 0.439 120.666 120.200 0.044 0.000 2.415 227 E HA 0.314 4.598 4.350 -0.110 0.000 0.262 227 E C 1.066 177.823 176.600 0.261 0.000 1.038 227 E CA 0.163 56.637 56.400 0.123 0.000 0.921 227 E CB -0.559 29.189 29.700 0.080 0.000 0.950 227 E HN 0.719 nan 8.360 nan 0.000 0.438 228 G N 1.100 110.038 108.800 0.230 0.000 2.241 228 G HA2 -0.265 3.629 3.960 -0.110 0.000 0.244 228 G HA3 -0.265 3.629 3.960 -0.110 0.000 0.244 228 G C -0.542 174.521 174.900 0.271 0.000 0.998 228 G CA -0.100 45.131 45.100 0.218 0.000 0.621 228 G HN 0.457 nan 8.290 nan 0.000 0.519 229 W N 1.735 123.071 121.300 0.060 0.000 2.287 229 W HA 0.682 5.241 4.660 -0.167 0.000 0.313 229 W C 0.510 177.103 176.519 0.123 0.000 1.267 229 W CA -0.674 56.727 57.345 0.093 0.000 1.201 229 W CB 0.827 30.330 29.460 0.072 0.000 1.196 229 W HN 0.239 nan 8.180 nan 0.000 0.536 230 E N 1.864 122.288 120.200 0.372 0.000 2.249 230 E HA 0.516 4.800 4.350 -0.110 0.000 0.280 230 E C -1.315 175.583 176.600 0.496 0.000 1.016 230 E CA -0.304 56.314 56.400 0.364 0.000 0.830 230 E CB 0.907 30.773 29.700 0.275 0.000 1.081 230 E HN 0.201 nan 8.360 nan 0.000 0.395 231 V N 2.945 123.076 119.914 0.362 0.000 2.588 231 V HA 0.753 4.807 4.120 -0.110 0.000 0.304 231 V C -0.700 175.562 176.094 0.281 0.000 1.042 231 V CA -0.758 61.712 62.300 0.282 0.000 0.877 231 V CB 1.737 33.657 31.823 0.162 0.000 0.996 231 V HN 0.792 nan 8.190 nan 0.000 0.425 232 A N 4.162 127.132 122.820 0.250 0.000 2.323 232 A HA 0.783 5.036 4.320 -0.110 0.000 0.305 232 A C -0.654 176.993 177.584 0.105 0.000 1.275 232 A CA -0.511 51.660 52.037 0.224 0.000 0.804 232 A CB 0.515 19.723 19.000 0.346 0.000 1.152 232 A HN 0.874 nan 8.150 nan 0.000 0.487 233 D N 1.362 121.810 120.400 0.079 0.000 2.566 233 D HA 0.690 5.264 4.640 -0.110 0.000 0.254 233 D C -0.996 175.319 176.300 0.024 0.000 1.090 233 D CA -0.673 53.348 54.000 0.035 0.000 1.034 233 D CB 1.904 42.714 40.800 0.016 0.000 1.434 233 D HN 0.175 nan 8.370 nan 0.000 0.509 234 K N 0.457 120.858 120.400 0.001 0.000 2.565 234 K HA 0.341 4.595 4.320 -0.110 0.000 0.249 234 K C -0.791 175.792 176.600 -0.028 0.000 0.958 234 K CA -0.383 55.898 56.287 -0.011 0.000 0.806 234 K CB 1.402 33.895 32.500 -0.012 0.000 1.194 234 K HN 0.615 nan 8.250 nan 0.000 0.434 235 T N -0.090 114.443 114.554 -0.035 0.000 2.824 235 T HA 0.871 5.155 4.350 -0.110 0.000 0.277 235 T C 0.342 175.007 174.700 -0.058 0.000 0.975 235 T CA -0.432 61.633 62.100 -0.059 0.000 0.966 235 T CB 1.491 70.318 68.868 -0.068 0.000 1.054 235 T HN 0.615 nan 8.240 nan 0.000 0.533 236 G N -1.086 107.657 108.800 -0.094 0.000 2.703 236 G HA2 0.712 4.605 3.960 -0.110 0.000 0.294 236 G HA3 0.712 4.605 3.960 -0.110 0.000 0.294 236 G C -1.672 173.133 174.900 -0.158 0.000 1.451 236 G CA -0.568 44.485 45.100 -0.078 0.000 0.869 236 G HN 1.160 nan 8.290 nan 0.000 0.516 237 A N -0.287 122.459 122.820 -0.124 0.000 2.488 237 A HA 0.978 5.232 4.320 -0.110 0.000 0.295 237 A C -0.002 177.569 177.584 -0.022 0.000 1.045 237 A CA 0.125 52.067 52.037 -0.158 0.000 0.703 237 A CB 1.738 20.629 19.000 -0.182 0.000 1.271 237 A HN 2.067 nan 8.150 nan 0.000 0.400 241 Y N 0.132 120.459 120.300 0.046 0.000 3.929 241 Y HA -0.113 4.370 4.550 -0.112 0.000 0.225 241 Y C 1.563 177.515 175.900 0.086 0.000 1.200 241 Y CA 1.704 59.835 58.100 0.052 0.000 1.791 241 Y CB -1.656 36.823 38.460 0.033 0.000 1.561 241 Y HN 2.346 nan 8.280 nan 0.000 0.657 242 G N -0.147 108.753 108.800 0.167 0.000 2.225 242 G HA2 -0.326 3.568 3.960 -0.110 0.000 0.267 242 G HA3 -0.326 3.568 3.960 -0.110 0.000 0.267 242 G C 0.227 175.262 174.900 0.224 0.000 1.024 242 G CA 0.451 45.685 45.100 0.224 0.000 0.784 242 G HN 0.570 nan 8.290 nan 0.000 0.507 243 T N -0.011 114.650 114.554 0.178 0.000 2.867 243 T HA 0.436 4.720 4.350 -0.110 0.000 0.297 243 T C 0.511 175.175 174.700 -0.060 0.000 0.989 243 T CA 0.518 62.680 62.100 0.104 0.000 1.159 243 T CB 1.063 69.998 68.868 0.111 0.000 0.928 243 T HN 0.563 nan 8.240 nan 0.000 0.538 244 R N 3.352 123.766 120.500 -0.144 0.000 2.518 244 R HA 0.368 4.641 4.340 -0.110 0.000 0.296 244 R C -1.345 174.806 176.300 -0.248 0.000 1.080 244 R CA -0.611 55.276 56.100 -0.355 0.000 0.922 244 R CB 0.351 30.351 30.300 -0.500 0.000 1.184 244 R HN 0.554 nan 8.270 nan 0.000 0.445 245 N N 1.791 120.360 118.700 -0.219 0.000 2.380 245 N HA 0.471 5.145 4.740 -0.110 0.000 0.290 245 N C -1.595 173.828 175.510 -0.146 0.000 1.236 245 N CA -0.707 52.236 53.050 -0.177 0.000 0.780 245 N CB 2.027 40.438 38.487 -0.125 0.000 1.438 245 N HN 0.489 nan 8.380 nan 0.000 0.491 246 D N 0.309 120.635 120.400 -0.124 0.000 2.937 246 D HA 0.464 5.037 4.640 -0.110 0.000 0.215 246 D C -1.294 174.963 176.300 -0.070 0.000 1.274 246 D CA -0.448 53.498 54.000 -0.089 0.000 0.869 246 D CB 1.273 42.019 40.800 -0.089 0.000 1.675 246 D HN 0.517 nan 8.370 nan 0.000 0.538 247 I N 0.116 120.659 120.570 -0.046 0.000 2.608 247 I HA 1.038 5.141 4.170 -0.110 0.000 0.295 247 I C -0.714 175.391 176.117 -0.021 0.000 1.049 247 I CA -0.757 60.525 61.300 -0.030 0.000 1.063 247 I CB 2.132 40.121 38.000 -0.018 0.000 1.248 247 I HN 0.426 nan 8.210 nan 0.000 0.424 248 A N 4.981 127.785 122.820 -0.026 0.000 2.564 248 A HA 0.826 5.079 4.320 -0.110 0.000 0.291 248 A C -1.685 175.841 177.584 -0.097 0.000 1.102 248 A CA -0.587 51.428 52.037 -0.038 0.000 0.660 248 A CB 1.597 20.581 19.000 -0.026 0.000 1.283 248 A HN 0.569 nan 8.150 nan 0.000 0.430 249 I N 1.792 122.252 120.570 -0.183 0.000 2.418 249 I HA 0.472 4.576 4.170 -0.110 0.000 0.287 249 I C -0.416 175.319 176.117 -0.636 0.000 1.008 249 I CA -0.326 60.704 61.300 -0.450 0.000 1.104 249 I CB 0.901 38.552 38.000 -0.581 0.000 1.264 249 I HN 0.689 nan 8.210 nan 0.000 0.438 250 I N 2.223 122.470 120.570 -0.537 0.000 2.509 250 I HA 0.583 4.687 4.170 -0.110 0.000 0.293 250 I C -1.394 174.542 176.117 -0.302 0.000 1.020 250 I CA -0.626 60.535 61.300 -0.231 0.000 1.088 250 I CB 2.594 40.668 38.000 0.123 0.000 1.267 250 I HN 0.400 nan 8.210 nan 0.000 0.430 251 W N 5.698 127.016 121.300 0.030 0.000 2.417 251 W HA 0.436 5.141 4.660 0.075 0.000 0.315 251 W C -2.647 173.641 176.519 -0.385 0.000 1.045 251 W CA -1.655 55.610 57.345 -0.132 0.000 1.221 251 W CB 1.841 31.244 29.460 -0.095 0.000 1.309 251 W HN 0.282 nan 8.180 nan 0.000 0.453 255 K N 1.137 121.415 120.400 -0.203 0.000 2.535 255 K HA 0.694 4.948 4.320 -0.110 0.000 0.253 255 K C -0.183 176.331 176.600 -0.144 0.000 0.953 255 K CA -0.207 56.002 56.287 -0.129 0.000 0.863 255 K CB 2.127 34.578 32.500 -0.082 0.000 1.111 255 K HN 0.276 nan 8.250 nan 0.000 0.431 256 G N 1.900 110.640 108.800 -0.099 0.000 2.347 256 G HA2 -0.069 3.824 3.960 -0.110 0.000 0.477 256 G HA3 -0.069 3.824 3.960 -0.110 0.000 0.477 256 G C -1.747 173.131 174.900 -0.038 0.000 1.349 256 G CA -0.975 44.078 45.100 -0.079 0.000 1.000 256 G HN 0.530 nan 8.290 nan 0.000 0.605 257 D N 1.216 121.602 120.400 -0.023 0.000 2.358 257 D HA 0.483 5.057 4.640 -0.110 0.000 0.244 257 D C -1.577 174.709 176.300 -0.024 0.000 1.163 257 D CA -0.383 53.626 54.000 0.015 0.000 0.945 257 D CB 1.253 42.055 40.800 0.003 0.000 1.152 257 D HN 0.267 nan 8.370 nan 0.000 0.451 258 P HA 0.053 nan 4.420 nan 0.000 0.272 258 P C -0.591 176.572 177.300 -0.228 0.000 1.223 258 P CA -0.268 62.651 63.100 -0.301 0.000 0.784 258 P CB 0.819 32.221 31.700 -0.497 0.000 0.923 259 V N 3.004 122.758 119.914 -0.268 0.000 2.459 259 V HA 0.210 4.264 4.120 -0.110 0.000 0.295 259 V C 0.346 176.335 176.094 -0.175 0.000 1.029 259 V CA -0.729 61.484 62.300 -0.144 0.000 0.874 259 V CB 2.020 33.826 31.823 -0.028 0.000 0.985 259 V HN 0.264 nan 8.190 nan 0.000 0.438 260 V N 6.242 126.091 119.914 -0.108 0.000 2.427 260 V HA 0.584 4.638 4.120 -0.110 0.000 0.286 260 V C -0.380 175.696 176.094 -0.030 0.000 1.034 260 V CA -0.492 61.768 62.300 -0.065 0.000 0.893 260 V CB 1.443 33.275 31.823 0.015 0.000 0.982 260 V HN 0.651 nan 8.190 nan 0.000 0.452 261 L N 4.571 125.781 121.223 -0.021 0.000 2.455 261 L HA 0.933 5.207 4.340 -0.110 0.000 0.264 261 L C -0.480 176.393 176.870 0.005 0.000 0.968 261 L CA -0.326 54.506 54.840 -0.013 0.000 0.827 261 L CB 1.944 43.979 42.059 -0.041 0.000 1.317 261 L HN 0.741 nan 8.230 nan 0.000 0.407 262 A N 4.531 127.367 122.820 0.026 0.000 2.335 262 A HA 0.801 5.055 4.320 -0.110 0.000 0.304 262 A C -1.582 175.961 177.584 -0.068 0.000 1.118 262 A CA -0.508 51.525 52.037 -0.007 0.000 0.757 262 A CB 1.593 20.613 19.000 0.033 0.000 1.188 262 A HN 0.545 nan 8.150 nan 0.000 0.460 263 V N 4.569 124.411 119.914 -0.119 0.000 2.376 263 V HA 0.427 4.481 4.120 -0.110 0.000 0.287 263 V C -0.317 175.624 176.094 -0.255 0.000 1.015 263 V CA -0.163 62.028 62.300 -0.181 0.000 0.834 263 V CB 0.824 32.557 31.823 -0.149 0.000 1.001 263 V HN 0.795 nan 8.190 nan 0.000 0.428 264 L N 3.986 124.963 121.223 -0.411 0.000 2.322 264 L HA 0.965 5.239 4.340 -0.110 0.000 0.269 264 L C 0.074 176.504 176.870 -0.733 0.000 1.012 264 L CA -0.422 54.034 54.840 -0.641 0.000 0.815 264 L CB 2.268 43.713 42.059 -1.025 0.000 1.295 264 L HN 0.756 nan 8.230 nan 0.000 0.438 265 S N 0.023 115.411 115.700 -0.520 0.000 2.567 265 S HA 0.838 5.242 4.470 -0.110 0.000 0.270 265 S C -0.967 173.754 174.600 0.201 0.000 1.152 265 S CA -0.494 57.640 58.200 -0.110 0.000 0.835 265 S CB 1.957 65.118 63.200 -0.064 0.000 1.115 265 S HN 0.830 nan 8.310 nan 0.000 0.459 266 S N 0.831 116.749 115.700 0.363 0.000 2.625 266 S HA 0.852 5.256 4.470 -0.110 0.000 0.271 266 S C -1.123 173.618 174.600 0.235 0.000 1.161 266 S CA -1.195 57.185 58.200 0.300 0.000 0.820 266 S CB 1.539 64.918 63.200 0.299 0.000 1.137 266 S HN 1.019 nan 8.310 nan 0.000 0.470 267 R N -0.241 120.394 120.500 0.226 0.000 2.922 267 R HA 0.505 4.779 4.340 -0.110 0.000 0.256 267 R C -0.421 176.019 176.300 0.233 0.000 1.138 267 R CA -0.567 55.652 56.100 0.198 0.000 0.995 267 R CB 0.665 31.071 30.300 0.176 0.000 1.226 267 R HN 0.798 nan 8.270 nan 0.000 0.481 268 D N -0.298 120.216 120.400 0.190 0.000 2.305 268 D HA -0.022 4.552 4.640 -0.110 0.000 0.206 268 D C -0.154 176.309 176.300 0.272 0.000 0.974 268 D CA 0.720 54.853 54.000 0.222 0.000 0.871 268 D CB 0.285 41.161 40.800 0.126 0.000 0.947 268 D HN -0.100 nan 8.370 nan 0.000 0.516 269 K N 1.162 121.640 120.400 0.130 0.000 2.258 269 K HA 0.111 4.364 4.320 -0.110 0.000 0.284 269 K C 0.912 177.329 176.600 -0.304 0.000 1.051 269 K CA -0.218 56.054 56.287 -0.026 0.000 0.923 269 K CB 1.925 34.408 32.500 -0.027 0.000 1.046 269 K HN 0.052 nan 8.250 nan 0.000 0.474 270 K N 1.861 121.840 120.400 -0.701 0.000 2.103 270 K HA -0.187 4.067 4.320 -0.110 0.000 0.207 270 K C 0.564 176.833 176.600 -0.553 0.000 1.048 270 K CA 2.113 57.614 56.287 -1.310 0.000 0.930 270 K CB 0.250 32.182 32.500 -0.947 0.000 0.716 270 K HN 0.568 nan 8.250 nan 0.000 0.444 271 D N -0.242 119.982 120.400 -0.293 0.000 2.342 271 D HA 0.087 4.660 4.640 -0.110 0.000 0.221 271 D C -0.042 176.202 176.300 -0.094 0.000 1.101 271 D CA -0.201 53.707 54.000 -0.154 0.000 0.837 271 D CB -0.022 40.713 40.800 -0.109 0.000 0.938 271 D HN 0.208 nan 8.370 nan 0.000 0.508 272 A N 0.877 123.648 122.820 -0.082 0.000 2.520 272 A HA 0.225 4.479 4.320 -0.110 0.000 0.235 272 A C 0.624 178.209 177.584 0.002 0.000 1.065 272 A CA -0.060 51.967 52.037 -0.015 0.000 0.764 272 A CB 0.444 19.465 19.000 0.034 0.000 1.002 272 A HN 0.023 nan 8.150 nan 0.000 0.502 273 K N 0.853 121.244 120.400 -0.015 0.000 2.118 273 K HA 0.408 4.661 4.320 -0.110 0.000 0.267 273 K C -0.692 175.903 176.600 -0.008 0.000 0.991 273 K CA -0.093 56.141 56.287 -0.088 0.000 0.916 273 K CB 1.216 33.644 32.500 -0.122 0.000 1.041 273 K HN 0.692 nan 8.250 nan 0.000 0.455 274 Y N -1.487 118.831 120.300 0.030 0.000 2.488 274 Y HA 0.544 5.032 4.550 -0.104 0.000 0.325 274 Y C -0.300 175.622 175.900 0.036 0.000 1.204 274 Y CA -1.410 56.710 58.100 0.034 0.000 1.229 274 Y CB 0.940 39.406 38.460 0.011 0.000 1.274 274 Y HN 0.367 nan 8.280 nan 0.000 0.493 275 D N 1.084 121.657 120.400 0.288 0.000 2.549 275 D HA 0.183 4.756 4.640 -0.110 0.000 0.251 275 D C -0.201 176.157 176.300 0.097 0.000 1.153 275 D CA -0.315 53.803 54.000 0.197 0.000 0.861 275 D CB 1.282 42.251 40.800 0.282 0.000 1.207 275 D HN 0.703 nan 8.370 nan 0.000 0.543 276 D N 2.678 123.164 120.400 0.143 0.000 2.221 276 D HA -0.153 4.420 4.640 -0.110 0.000 0.204 276 D C 1.488 177.733 176.300 -0.090 0.000 0.982 276 D CA 0.922 54.938 54.000 0.028 0.000 0.857 276 D CB 0.394 41.232 40.800 0.063 0.000 0.934 276 D HN 0.506 nan 8.370 nan 0.000 0.475 277 K N 0.180 120.535 120.400 -0.075 0.000 2.160 277 K HA -0.167 4.087 4.320 -0.110 0.000 0.206 277 K C 2.039 178.407 176.600 -0.386 0.000 1.047 277 K CA 0.410 56.640 56.287 -0.095 0.000 0.930 277 K CB -0.158 32.436 32.500 0.157 0.000 0.720 277 K HN 0.091 nan 8.250 nan 0.000 0.450 278 L N 1.215 121.913 121.223 -0.874 0.000 2.046 278 L HA -0.177 4.096 4.340 -0.110 0.000 0.208 278 L C 1.842 178.475 176.870 -0.394 0.000 1.077 278 L CA 1.597 55.824 54.840 -1.022 0.000 0.747 278 L CB -0.219 41.229 42.059 -1.019 0.000 0.896 278 L HN 0.078 nan 8.230 nan 0.000 0.432 279 I N 0.073 120.477 120.570 -0.276 0.000 2.233 279 I HA -0.164 3.940 4.170 -0.110 0.000 0.243 279 I C 2.716 178.761 176.117 -0.120 0.000 1.093 279 I CA 1.339 62.537 61.300 -0.171 0.000 1.380 279 I CB -2.072 35.837 38.000 -0.151 0.000 1.067 279 I HN 0.348 nan 8.210 nan 0.000 0.413 280 A N 0.866 123.619 122.820 -0.111 0.000 1.908 280 A HA -0.185 4.068 4.320 -0.110 0.000 0.218 280 A C 2.199 179.746 177.584 -0.062 0.000 1.181 280 A CA 1.462 53.454 52.037 -0.075 0.000 0.627 280 A CB -0.461 18.506 19.000 -0.055 0.000 0.818 280 A HN 0.431 nan 8.150 nan 0.000 0.445 281 E N -0.054 120.112 120.200 -0.057 0.000 2.072 281 E HA -0.121 4.163 4.350 -0.110 0.000 0.191 281 E C 2.362 178.964 176.600 0.003 0.000 0.985 281 E CA 1.155 57.547 56.400 -0.014 0.000 0.801 281 E CB -0.595 29.131 29.700 0.043 0.000 0.750 281 E HN 0.586 nan 8.360 nan 0.000 0.452 282 A N 1.211 124.044 122.820 0.023 0.000 1.933 282 A HA -0.160 4.094 4.320 -0.110 0.000 0.218 282 A C 2.448 180.112 177.584 0.134 0.000 1.175 282 A CA 2.037 54.170 52.037 0.160 0.000 0.628 282 A CB -0.895 18.147 19.000 0.071 0.000 0.814 282 A HN 0.215 nan 8.150 nan 0.000 0.444 283 T N -0.052 114.509 114.554 0.012 0.000 2.821 283 T HA -0.116 4.168 4.350 -0.110 0.000 0.267 283 T C 1.899 176.561 174.700 -0.062 0.000 1.046 283 T CA 1.657 63.739 62.100 -0.029 0.000 1.139 283 T CB -0.174 68.651 68.868 -0.071 0.000 0.871 283 T HN 0.557 nan 8.240 nan 0.000 0.454 284 K N 0.616 120.972 120.400 -0.074 0.000 2.057 284 K HA -0.045 4.209 4.320 -0.110 0.000 0.207 284 K C 2.324 178.863 176.600 -0.102 0.000 1.049 284 K CA 0.968 57.190 56.287 -0.110 0.000 0.931 284 K CB -0.462 31.982 32.500 -0.093 0.000 0.714 284 K HN 0.150 nan 8.250 nan 0.000 0.440 285 V N 1.141 121.001 119.914 -0.090 0.000 2.332 285 V HA -0.235 3.818 4.120 -0.110 0.000 0.248 285 V C 2.290 178.328 176.094 -0.093 0.000 1.055 285 V CA 1.536 63.727 62.300 -0.181 0.000 1.038 285 V CB -0.380 31.180 31.823 -0.438 0.000 0.651 285 V HN 0.097 nan 8.190 nan 0.000 0.450 286 V N -0.424 119.519 119.914 0.049 0.000 2.295 286 V HA -0.218 3.835 4.120 -0.110 0.000 0.246 286 V C 2.425 178.518 176.094 -0.002 0.000 1.049 286 V CA 1.937 64.285 62.300 0.080 0.000 1.024 286 V CB -0.371 31.502 31.823 0.083 0.000 0.648 286 V HN 0.402 nan 8.190 nan 0.000 0.447 287 V N -0.200 119.675 119.914 -0.065 0.000 2.287 287 V HA -0.328 3.726 4.120 -0.110 0.000 0.248 287 V C 2.421 178.484 176.094 -0.052 0.000 1.053 287 V CA 2.458 64.695 62.300 -0.106 0.000 1.027 287 V CB -0.676 30.954 31.823 -0.322 0.000 0.646 287 V HN 0.537 nan 8.190 nan 0.000 0.447 288 K N -0.012 120.343 120.400 -0.076 0.000 2.032 288 K HA -0.208 4.045 4.320 -0.110 0.000 0.209 288 K C 2.190 178.769 176.600 -0.036 0.000 1.048 288 K CA 1.708 57.959 56.287 -0.060 0.000 0.927 288 K CB -0.366 32.080 32.500 -0.090 0.000 0.712 288 K HN 0.451 nan 8.250 nan 0.000 0.441 289 A N 0.829 123.625 122.820 -0.040 0.000 1.930 289 A HA -0.093 4.161 4.320 -0.110 0.000 0.217 289 A C 2.073 179.660 177.584 0.004 0.000 1.175 289 A CA 1.122 53.145 52.037 -0.024 0.000 0.627 289 A CB -0.495 18.492 19.000 -0.021 0.000 0.815 289 A HN 0.300 nan 8.150 nan 0.000 0.443 290 L N -1.215 120.020 121.223 0.021 0.000 2.093 290 L HA 0.036 4.309 4.340 -0.110 0.000 0.208 290 L C 1.388 178.290 176.870 0.054 0.000 1.085 290 L CA 1.074 55.938 54.840 0.039 0.000 0.755 290 L CB -0.705 41.393 42.059 0.064 0.000 0.904 290 L HN 0.779 nan 8.230 nan 0.000 0.435 291 N N 0.000 118.741 118.700 0.068 0.000 1.763 291 N HA 0.000 4.674 4.740 -0.110 0.000 0.220 291 N CA 0.000 nan 53.050 nan 0.000 0.885 291 N CB 0.000 nan 38.487 nan 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667