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 3kgo_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXAY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNAAQNLILK QIGGPESLKK ELRKIGDEVT NPERFCPEXX XXNPGETQDT DATA SEQUENCE STARALVTSL RAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPDGWE DATA SEQUENCE VADKTGAAXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVMKAL 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 0.000 176.243 176.300 -0.095 0.000 2.045 31 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 31 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 32 D N -0.236 120.022 120.400 -0.237 0.000 2.178 32 D HA -0.025 4.615 4.640 0.001 0.000 0.202 32 D C 1.927 177.995 176.300 -0.387 0.000 0.974 32 D CA 0.849 54.645 54.000 -0.342 0.000 0.841 32 D CB -0.156 40.360 40.800 -0.474 0.000 0.953 32 D HN 0.240 nan 8.370 nan 0.000 0.478 33 F N 1.431 121.208 119.950 -0.288 0.000 2.163 33 F HA 0.034 4.561 4.527 0.001 0.000 0.297 33 F C 2.541 178.067 175.800 -0.455 0.000 1.094 33 F CA 0.574 58.239 58.000 -0.558 0.000 1.290 33 F CB -0.977 37.265 39.000 -1.263 0.000 1.017 33 F HN -0.109 nan 8.300 nan 0.000 0.483 34 A N 0.376 123.128 122.820 -0.113 0.000 1.908 34 A HA -0.226 4.095 4.320 0.001 0.000 0.218 34 A C 2.236 179.856 177.584 0.059 0.000 1.181 34 A CA 1.772 53.860 52.037 0.085 0.000 0.627 34 A CB -0.745 18.370 19.000 0.191 0.000 0.818 34 A HN 0.332 nan 8.150 nan 0.000 0.445 35 K N -0.437 119.972 120.400 0.015 0.000 2.034 35 K HA -0.188 4.133 4.320 0.001 0.000 0.214 35 K C 1.852 178.491 176.600 0.066 0.000 1.051 35 K CA 1.822 58.121 56.287 0.020 0.000 0.931 35 K CB -0.513 31.978 32.500 -0.015 0.000 0.715 35 K HN 0.493 nan 8.250 nan 0.000 0.446 36 L N 0.949 122.224 121.223 0.087 0.000 2.083 36 L HA -0.201 4.140 4.340 0.001 0.000 0.209 36 L C 2.340 179.379 176.870 0.282 0.000 1.083 36 L CA 1.292 56.271 54.840 0.232 0.000 0.752 36 L CB -0.388 41.767 42.059 0.161 0.000 0.899 36 L HN 0.262 nan 8.230 nan 0.000 0.433 37 E N 0.042 120.346 120.200 0.174 0.000 2.058 37 E HA -0.261 4.090 4.350 0.001 0.000 0.194 37 E C 2.054 178.755 176.600 0.169 0.000 0.997 37 E CA 1.386 57.899 56.400 0.188 0.000 0.801 37 E CB -0.070 29.744 29.700 0.189 0.000 0.746 37 E HN 0.513 nan 8.360 nan 0.000 0.450 38 E N 0.848 121.121 120.200 0.121 0.000 2.033 38 E HA -0.257 4.093 4.350 0.001 0.000 0.199 38 E C 2.214 178.836 176.600 0.036 0.000 1.011 38 E CA 1.422 57.864 56.400 0.070 0.000 0.815 38 E CB -0.073 29.651 29.700 0.041 0.000 0.755 38 E HN 0.261 nan 8.360 nan 0.000 0.451 39 Q N -0.889 118.920 119.800 0.015 0.000 2.170 39 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 39 Q C 1.122 176.894 176.000 -0.381 0.000 0.976 39 Q CA 1.075 56.753 55.803 -0.207 0.000 0.858 39 Q CB 0.083 28.668 28.738 -0.255 0.000 0.907 39 Q HN 0.287 nan 8.270 nan 0.000 0.433 40 F N -0.494 119.477 119.950 0.035 0.000 2.683 40 F HA 0.146 4.674 4.527 0.001 0.000 0.306 40 F C -0.166 175.667 175.800 0.055 0.000 1.102 40 F CA -0.438 57.588 58.000 0.043 0.000 1.244 40 F CB 0.691 39.720 39.000 0.049 0.000 1.029 40 F HN -0.100 nan 8.300 nan 0.000 0.545 41 D N 1.557 122.059 120.400 0.169 0.000 2.737 41 D HA -0.131 4.509 4.640 0.001 0.000 0.238 41 D C -0.334 176.064 176.300 0.164 0.000 1.157 41 D CA 0.860 54.939 54.000 0.132 0.000 0.694 41 D CB -0.648 40.206 40.800 0.090 0.000 1.021 41 D HN 0.426 nan 8.370 nan 0.000 0.420 42 A N 0.710 123.641 122.820 0.186 0.000 2.588 42 A HA 0.708 5.029 4.320 0.001 0.000 0.290 42 A C -0.880 176.823 177.584 0.198 0.000 1.136 42 A CA -0.688 51.462 52.037 0.190 0.000 0.681 42 A CB 1.410 20.526 19.000 0.194 0.000 1.282 42 A HN 0.214 nan 8.150 nan 0.000 0.421 43 K N 0.422 120.959 120.400 0.228 0.000 2.164 43 K HA 0.656 4.977 4.320 0.001 0.000 0.258 43 K C -1.660 175.143 176.600 0.337 0.000 0.951 43 K CA -0.590 55.867 56.287 0.284 0.000 0.844 43 K CB 1.064 33.719 32.500 0.259 0.000 1.099 43 K HN 0.468 nan 8.250 nan 0.000 0.435 44 L N 2.075 123.498 121.223 0.333 0.000 2.334 44 L HA 0.609 4.950 4.340 0.001 0.000 0.273 44 L C -0.227 176.784 176.870 0.236 0.000 1.013 44 L CA -0.155 54.788 54.840 0.172 0.000 0.816 44 L CB 1.762 43.894 42.059 0.122 0.000 1.278 44 L HN 0.820 nan 8.230 nan 0.000 0.431 45 G N 4.300 112.991 108.800 -0.180 0.000 2.702 45 G HA2 0.675 4.636 3.960 0.001 0.000 0.295 45 G HA3 0.675 4.636 3.960 0.001 0.000 0.295 45 G C -1.312 173.494 174.900 -0.157 0.000 1.446 45 G CA -0.146 44.902 45.100 -0.087 0.000 0.983 45 G HN 0.419 nan 8.290 nan 0.000 0.520 46 I N 1.959 122.490 120.570 -0.066 0.000 2.499 46 I HA 0.539 4.710 4.170 0.001 0.000 0.288 46 I C -1.394 174.743 176.117 0.032 0.000 1.048 46 I CA -0.808 60.415 61.300 -0.129 0.000 1.062 46 I CB 2.338 40.086 38.000 -0.420 0.000 1.238 46 I HN 0.412 nan 8.210 nan 0.000 0.426 47 F N 6.043 125.926 119.950 -0.112 0.000 2.574 47 F HA 0.830 5.358 4.527 0.002 0.000 0.313 47 F C -1.046 174.721 175.800 -0.056 0.000 1.130 47 F CA -0.516 57.443 58.000 -0.069 0.000 0.936 47 F CB 1.653 40.625 39.000 -0.046 0.000 1.219 47 F HN 0.437 nan 8.300 nan 0.000 0.445 48 A N 5.633 127.914 122.820 -0.898 0.000 2.422 48 A HA 0.786 5.107 4.320 0.001 0.000 0.302 48 A C -2.453 174.674 177.584 -0.761 0.000 1.041 48 A CA -0.629 51.052 52.037 -0.594 0.000 0.708 48 A CB 1.650 20.476 19.000 -0.290 0.000 1.257 48 A HN 0.886 nan 8.150 nan 0.000 0.414 49 L N 1.848 122.797 121.223 -0.456 0.000 2.356 49 L HA 0.551 4.892 4.340 0.001 0.000 0.277 49 L C -0.889 175.889 176.870 -0.153 0.000 0.996 49 L CA -0.245 54.421 54.840 -0.290 0.000 0.822 49 L CB 1.783 43.768 42.059 -0.124 0.000 1.256 49 L HN 0.692 nan 8.230 nan 0.000 0.413 50 D N 2.574 122.908 120.400 -0.111 0.000 2.316 50 D HA 0.095 4.736 4.640 0.001 0.000 0.245 50 D C 0.862 177.132 176.300 -0.051 0.000 1.171 50 D CA 0.330 54.287 54.000 -0.071 0.000 0.856 50 D CB 1.712 42.486 40.800 -0.044 0.000 1.090 50 D HN 0.790 nan 8.370 nan 0.000 0.476 51 T N 0.298 114.819 114.554 -0.055 0.000 3.085 51 T HA 0.074 4.425 4.350 0.001 0.000 0.263 51 T C 1.617 176.306 174.700 -0.019 0.000 1.127 51 T CA 0.615 62.694 62.100 -0.035 0.000 1.103 51 T CB 0.213 69.057 68.868 -0.041 0.000 0.921 51 T HN 0.345 nan 8.240 nan 0.000 0.510 52 G N 1.706 110.493 108.800 -0.020 0.000 2.459 52 G HA2 0.018 3.979 3.960 0.001 0.000 0.213 52 G HA3 0.018 3.979 3.960 0.001 0.000 0.213 52 G C 1.705 176.601 174.900 -0.007 0.000 1.155 52 G CA 1.001 46.095 45.100 -0.010 0.000 0.811 52 G HN 0.636 nan 8.290 nan 0.000 0.534 53 T N -2.982 111.567 114.554 -0.009 0.000 3.015 53 T HA 0.146 4.496 4.350 0.001 0.000 0.250 53 T C 1.150 175.849 174.700 -0.002 0.000 1.057 53 T CA 0.818 62.915 62.100 -0.004 0.000 1.066 53 T CB -0.066 68.800 68.868 -0.003 0.000 0.959 53 T HN 0.364 nan 8.240 nan 0.000 0.488 54 N N 0.132 118.829 118.700 -0.005 0.000 2.965 54 N HA -0.140 4.601 4.740 0.001 0.000 0.232 54 N C -0.394 175.118 175.510 0.003 0.000 0.913 54 N CA 0.314 53.366 53.050 0.003 0.000 0.981 54 N CB -1.015 37.481 38.487 0.014 0.000 1.077 54 N HN 0.403 nan 8.380 nan 0.000 0.589 55 R N 1.297 121.791 120.500 -0.011 0.000 2.543 55 R HA 0.267 4.608 4.340 0.001 0.000 0.277 55 R C 0.627 176.893 176.300 -0.058 0.000 1.074 55 R CA 0.776 56.867 56.100 -0.016 0.000 1.076 55 R CB 0.584 30.878 30.300 -0.011 0.000 0.993 55 R HN 0.243 nan 8.270 nan 0.000 0.459 56 T N -1.816 112.701 114.554 -0.061 0.000 2.924 56 T HA 0.672 5.023 4.350 0.001 0.000 0.291 56 T C 0.024 174.649 174.700 -0.125 0.000 1.045 56 T CA -0.762 61.236 62.100 -0.171 0.000 1.015 56 T CB 1.793 70.599 68.868 -0.104 0.000 1.103 56 T HN 0.225 nan 8.240 nan 0.000 0.496 60 Y N 2.196 122.408 120.300 -0.147 0.000 2.330 60 Y HA 0.547 5.098 4.550 0.002 0.000 0.324 60 Y C 0.694 176.551 175.900 -0.072 0.000 1.093 60 Y CA -0.242 57.755 58.100 -0.171 0.000 1.103 60 Y CB 1.348 39.500 38.460 -0.513 0.000 1.183 60 Y HN 0.922 nan 8.280 nan 0.000 0.433 61 R N 4.555 124.840 120.500 -0.358 0.000 3.251 61 R HA -0.170 4.171 4.340 0.001 0.000 0.249 61 R C -2.259 174.042 176.300 0.002 0.000 0.949 61 R CA 0.680 56.681 56.100 -0.166 0.000 0.645 61 R CB -0.993 29.250 30.300 -0.095 0.000 1.065 61 R HN 0.537 nan 8.270 nan 0.000 0.452 62 P HA -0.113 nan 4.420 nan 0.000 0.230 62 P C 0.126 177.414 177.300 -0.020 0.000 1.158 62 P CA 1.046 64.169 63.100 0.039 0.000 0.769 62 P CB 0.302 32.042 31.700 0.066 0.000 0.807 63 D N -0.496 119.888 120.400 -0.027 0.000 2.501 63 D HA 0.084 4.725 4.640 0.001 0.000 0.224 63 D C 0.243 176.533 176.300 -0.016 0.000 1.202 63 D CA 0.019 53.994 54.000 -0.041 0.000 0.829 63 D CB 0.579 41.337 40.800 -0.070 0.000 1.023 63 D HN 0.236 nan 8.370 nan 0.000 0.499 64 E N 1.194 121.412 120.200 0.030 0.000 2.283 64 E HA 0.177 4.528 4.350 0.001 0.000 0.278 64 E C -0.175 176.426 176.600 0.001 0.000 1.027 64 E CA -0.465 55.923 56.400 -0.020 0.000 0.843 64 E CB 0.760 30.452 29.700 -0.014 0.000 1.062 64 E HN -0.122 nan 8.360 nan 0.000 0.401 65 R N 3.541 123.962 120.500 -0.132 0.000 2.389 65 R HA 0.290 4.631 4.340 0.001 0.000 0.295 65 R C -0.661 175.448 176.300 -0.317 0.000 1.075 65 R CA 0.025 56.061 56.100 -0.106 0.000 1.005 65 R CB 0.437 30.672 30.300 -0.109 0.000 0.987 65 R HN 0.415 nan 8.270 nan 0.000 0.452 66 F N 0.198 120.115 119.950 -0.054 0.000 2.593 66 F HA 0.434 4.962 4.527 0.002 0.000 0.320 66 F C 0.369 176.101 175.800 -0.113 0.000 1.060 66 F CA -1.108 56.851 58.000 -0.068 0.000 0.940 66 F CB 1.400 40.383 39.000 -0.030 0.000 1.268 66 F HN 0.490 nan 8.300 nan 0.000 0.475 67 A N 1.453 124.285 122.820 0.020 0.000 2.520 67 A HA 0.256 4.577 4.320 0.001 0.000 0.245 67 A C 0.553 178.099 177.584 -0.062 0.000 1.072 67 A CA -0.188 51.752 52.037 -0.163 0.000 0.761 67 A CB -0.441 18.482 19.000 -0.128 0.000 1.004 67 A HN 0.733 nan 8.150 nan 0.000 0.499 68 F N 1.901 121.881 119.950 0.051 0.000 2.456 68 F HA 0.393 4.921 4.527 0.001 0.000 0.298 68 F C 1.342 177.147 175.800 0.010 0.000 1.104 68 F CA -0.081 57.936 58.000 0.029 0.000 1.435 68 F CB -1.613 37.398 39.000 0.018 0.000 1.078 68 F HN 1.055 nan 8.300 nan 0.000 0.546 69 A N 0.702 123.671 122.820 0.248 0.000 5.578 69 A HA -0.349 3.972 4.320 0.001 0.000 0.312 69 A C 1.753 179.491 177.584 0.257 0.000 1.861 69 A CA 1.949 54.106 52.037 0.199 0.000 0.719 69 A CB -2.115 16.935 19.000 0.084 0.000 1.323 69 A HN 0.437 nan 8.150 nan 0.000 0.387 70 S N 0.405 116.181 115.700 0.127 0.000 2.603 70 S HA 0.073 4.544 4.470 0.001 0.000 0.229 70 S C 1.836 176.464 174.600 0.046 0.000 0.972 70 S CA 1.585 59.836 58.200 0.085 0.000 0.935 70 S CB -0.788 62.447 63.200 0.058 0.000 0.769 70 S HN 1.464 nan 8.310 nan 0.000 0.536 71 T N -0.166 114.424 114.554 0.061 0.000 2.929 71 T HA -0.026 4.325 4.350 0.001 0.000 0.271 71 T C 1.596 176.251 174.700 -0.074 0.000 1.085 71 T CA 0.571 62.675 62.100 0.007 0.000 1.125 71 T CB -0.416 68.469 68.868 0.029 0.000 0.874 71 T HN 0.315 nan 8.240 nan 0.000 0.494 72 I N 1.297 121.782 120.570 -0.141 0.000 2.614 72 I HA 0.001 4.172 4.170 0.001 0.000 0.258 72 I C 2.215 178.201 176.117 -0.220 0.000 1.189 72 I CA 0.932 62.013 61.300 -0.366 0.000 1.462 72 I CB -0.329 37.304 38.000 -0.611 0.000 1.092 72 I HN 0.166 nan 8.210 nan 0.000 0.442 73 K N 0.378 120.706 120.400 -0.121 0.000 2.113 73 K HA -0.195 4.126 4.320 0.001 0.000 0.208 73 K C 2.160 178.689 176.600 -0.119 0.000 1.047 73 K CA 1.495 57.719 56.287 -0.104 0.000 0.928 73 K CB -0.410 32.053 32.500 -0.061 0.000 0.716 73 K HN 0.463 nan 8.250 nan 0.000 0.446 74 A N 1.462 124.224 122.820 -0.097 0.000 1.877 74 A HA -0.130 4.191 4.320 0.001 0.000 0.216 74 A C 2.114 179.606 177.584 -0.153 0.000 1.186 74 A CA 1.254 53.245 52.037 -0.078 0.000 0.620 74 A CB -0.640 18.343 19.000 -0.027 0.000 0.822 74 A HN 0.160 nan 8.150 nan 0.000 0.443 75 L N -0.677 120.439 121.223 -0.177 0.000 2.141 75 L HA -0.136 4.205 4.340 0.001 0.000 0.209 75 L C 2.678 179.329 176.870 -0.364 0.000 1.094 75 L CA 1.620 56.303 54.840 -0.260 0.000 0.763 75 L CB -1.044 40.931 42.059 -0.140 0.000 0.908 75 L HN 0.346 nan 8.230 nan 0.000 0.437 76 T N -0.436 113.961 114.554 -0.261 0.000 2.777 76 T HA -0.124 4.227 4.350 0.001 0.000 0.266 76 T C 2.044 176.609 174.700 -0.225 0.000 1.040 76 T CA 1.109 63.075 62.100 -0.224 0.000 1.141 76 T CB -0.153 68.607 68.868 -0.180 0.000 0.868 76 T HN 0.050 nan 8.240 nan 0.000 0.444 77 V N 1.461 121.251 119.914 -0.206 0.000 2.515 77 V HA -0.080 4.041 4.120 0.001 0.000 0.250 77 V C 2.816 178.781 176.094 -0.214 0.000 1.058 77 V CA 1.804 64.013 62.300 -0.153 0.000 1.064 77 V CB -1.314 30.457 31.823 -0.085 0.000 0.675 77 V HN 0.600 nan 8.190 nan 0.000 0.461 78 G N -0.063 108.460 108.800 -0.461 0.000 2.476 78 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 78 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 78 G C 1.675 176.141 174.900 -0.724 0.000 1.164 78 G CA 1.381 45.927 45.100 -0.924 0.000 0.768 78 G HN 0.387 nan 8.290 nan 0.000 0.560 79 V N 0.788 120.346 119.914 -0.593 0.000 2.295 79 V HA -0.136 3.985 4.120 0.001 0.000 0.246 79 V C 2.697 178.740 176.094 -0.084 0.000 1.049 79 V CA 1.670 63.862 62.300 -0.179 0.000 1.024 79 V CB -0.552 31.207 31.823 -0.106 0.000 0.648 79 V HN 0.368 nan 8.190 nan 0.000 0.447 80 L N -0.168 120.994 121.223 -0.102 0.000 2.013 80 L HA -0.213 4.128 4.340 0.001 0.000 0.212 80 L C 2.197 179.066 176.870 -0.002 0.000 1.073 80 L CA 2.033 56.848 54.840 -0.041 0.000 0.753 80 L CB -0.515 41.517 42.059 -0.044 0.000 0.890 80 L HN 0.227 nan 8.230 nan 0.000 0.432 81 L N -1.163 120.060 121.223 -0.001 0.000 2.141 81 L HA -0.206 4.135 4.340 0.001 0.000 0.209 81 L C 2.618 179.521 176.870 0.055 0.000 1.094 81 L CA 1.127 55.994 54.840 0.044 0.000 0.763 81 L CB -0.542 41.555 42.059 0.063 0.000 0.908 81 L HN 0.411 nan 8.230 nan 0.000 0.437 82 Q N -0.476 119.364 119.800 0.067 0.000 2.226 82 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 82 Q C 0.754 176.790 176.000 0.061 0.000 0.975 82 Q CA 1.008 56.867 55.803 0.092 0.000 0.866 82 Q CB 0.137 28.957 28.738 0.138 0.000 0.915 82 Q HN 0.579 nan 8.270 nan 0.000 0.440 87 S N 0.814 116.533 115.700 0.032 0.000 2.584 87 S HA 0.271 4.742 4.470 0.001 0.000 0.270 87 S C 1.623 176.244 174.600 0.034 0.000 1.346 87 S CA -0.511 57.706 58.200 0.029 0.000 1.018 87 S CB 0.500 63.713 63.200 0.022 0.000 0.899 87 S HN 0.569 nan 8.310 nan 0.000 0.542 88 I N 0.932 121.518 120.570 0.028 0.000 2.248 88 I HA -0.210 3.961 4.170 0.001 0.000 0.248 88 I C 2.768 178.905 176.117 0.033 0.000 1.107 88 I CA 1.732 63.050 61.300 0.030 0.000 1.373 88 I CB -0.380 37.626 38.000 0.009 0.000 1.055 88 I HN 0.810 nan 8.210 nan 0.000 0.418 89 E N 0.680 120.895 120.200 0.025 0.000 2.058 89 E HA -0.262 4.088 4.350 0.001 0.000 0.194 89 E C 1.714 178.331 176.600 0.028 0.000 0.997 89 E CA 1.664 58.078 56.400 0.023 0.000 0.801 89 E CB 0.006 29.717 29.700 0.017 0.000 0.746 89 E HN 0.392 nan 8.360 nan 0.000 0.450 90 D N -0.048 120.369 120.400 0.029 0.000 2.221 90 D HA -0.155 4.486 4.640 0.001 0.000 0.204 90 D C 1.771 178.093 176.300 0.038 0.000 0.982 90 D CA 0.723 54.741 54.000 0.030 0.000 0.857 90 D CB -0.065 40.752 40.800 0.029 0.000 0.934 90 D HN 0.257 nan 8.370 nan 0.000 0.475 91 L N 0.570 121.824 121.223 0.051 0.000 2.291 91 L HA -0.061 4.280 4.340 0.001 0.000 0.214 91 L C 1.511 178.416 176.870 0.059 0.000 1.120 91 L CA 0.473 55.353 54.840 0.067 0.000 0.799 91 L CB -0.243 41.882 42.059 0.111 0.000 0.925 91 L HN -0.059 nan 8.230 nan 0.000 0.446 92 N N 0.774 119.503 118.700 0.048 0.000 2.571 92 N HA -0.085 4.656 4.740 0.001 0.000 0.189 92 N C 0.596 176.122 175.510 0.027 0.000 1.154 92 N CA 0.211 53.284 53.050 0.037 0.000 0.907 92 N CB -0.167 38.339 38.487 0.030 0.000 0.977 92 N HN 0.557 nan 8.380 nan 0.000 0.449 93 Q N 0.641 120.457 119.800 0.027 0.000 2.304 93 Q HA 0.161 4.502 4.340 0.001 0.000 0.260 93 Q C 0.020 176.034 176.000 0.023 0.000 0.965 93 Q CA -0.638 55.178 55.803 0.022 0.000 0.898 93 Q CB 1.054 29.805 28.738 0.022 0.000 1.196 93 Q HN 0.011 nan 8.270 nan 0.000 0.402 94 R N 3.558 124.070 120.500 0.021 0.000 2.491 94 R HA 0.204 4.545 4.340 0.001 0.000 0.283 94 R C -0.677 175.648 176.300 0.041 0.000 1.072 94 R CA -0.296 55.820 56.100 0.026 0.000 1.048 94 R CB 0.565 30.874 30.300 0.015 0.000 0.983 94 R HN 0.726 nan 8.270 nan 0.000 0.450 95 I N 5.399 126.010 120.570 0.068 0.000 2.359 95 I HA 0.119 4.290 4.170 0.001 0.000 0.284 95 I C 0.174 176.401 176.117 0.182 0.000 1.018 95 I CA -0.463 60.897 61.300 0.099 0.000 1.173 95 I CB 1.108 39.155 38.000 0.079 0.000 1.326 95 I HN 0.745 nan 8.210 nan 0.000 0.462 96 T N 4.898 119.522 114.554 0.116 0.000 2.869 96 T HA 0.569 4.920 4.350 0.001 0.000 0.295 96 T C -0.374 174.418 174.700 0.154 0.000 0.987 96 T CA -0.281 61.861 62.100 0.071 0.000 1.109 96 T CB 0.816 69.680 68.868 -0.006 0.000 0.932 96 T HN 0.482 nan 8.240 nan 0.000 0.518 97 Y N -0.313 119.985 120.300 -0.003 0.000 2.705 97 Y HA 0.847 5.398 4.550 0.001 0.000 0.332 97 Y C 0.044 175.941 175.900 -0.005 0.000 1.157 97 Y CA -1.381 56.716 58.100 -0.005 0.000 1.091 97 Y CB 1.022 39.480 38.460 -0.004 0.000 1.301 97 Y HN 0.844 nan 8.280 nan 0.000 0.488 98 T N -2.811 111.789 114.554 0.077 0.000 2.888 98 T HA 0.428 4.779 4.350 0.001 0.000 0.288 98 T C 0.332 175.065 174.700 0.056 0.000 1.063 98 T CA -1.166 60.921 62.100 -0.022 0.000 1.010 98 T CB 1.941 70.804 68.868 -0.008 0.000 1.214 98 T HN 0.733 nan 8.240 nan 0.000 0.533 99 R N 0.250 120.756 120.500 0.010 0.000 2.211 99 R HA -0.085 4.256 4.340 0.001 0.000 0.240 99 R C 1.295 177.623 176.300 0.047 0.000 1.144 99 R CA 1.651 57.771 56.100 0.035 0.000 0.992 99 R CB -0.469 29.835 30.300 0.006 0.000 0.869 99 R HN 0.620 nan 8.270 nan 0.000 0.462 100 D N 0.391 120.813 120.400 0.038 0.000 2.221 100 D HA -0.146 4.495 4.640 0.001 0.000 0.204 100 D C 0.932 177.255 176.300 0.038 0.000 0.982 100 D CA 1.159 55.176 54.000 0.028 0.000 0.857 100 D CB -0.148 40.662 40.800 0.016 0.000 0.934 100 D HN 0.237 nan 8.370 nan 0.000 0.475 101 D N -0.267 120.181 120.400 0.080 0.000 2.350 101 D HA -0.008 4.633 4.640 0.001 0.000 0.213 101 D C 0.421 176.752 176.300 0.053 0.000 1.031 101 D CA -0.128 53.913 54.000 0.070 0.000 0.861 101 D CB 0.461 41.335 40.800 0.123 0.000 0.926 101 D HN 0.086 nan 8.370 nan 0.000 0.520 102 L N 1.540 122.808 121.223 0.076 0.000 2.453 102 L HA 0.034 4.375 4.340 0.001 0.000 0.272 102 L C 1.063 177.953 176.870 0.035 0.000 1.182 102 L CA 0.122 54.992 54.840 0.050 0.000 0.858 102 L CB 0.709 42.804 42.059 0.060 0.000 1.120 102 L HN -0.138 nan 8.230 nan 0.000 0.474 103 V N 1.499 121.433 119.914 0.035 0.000 6.149 103 V HA 0.527 4.647 4.120 0.001 0.000 0.279 103 V C 1.201 177.335 176.094 0.066 0.000 1.601 103 V CA 0.079 62.408 62.300 0.049 0.000 0.658 103 V CB 0.400 32.257 31.823 0.057 0.000 1.462 103 V HN 0.745 nan 8.190 nan 0.000 0.397 104 N N -0.488 118.267 118.700 0.093 0.000 2.300 104 N HA -0.055 4.686 4.740 0.001 0.000 0.179 104 N C 0.091 175.719 175.510 0.195 0.000 1.016 104 N CA 1.401 54.522 53.050 0.118 0.000 0.876 104 N CB -0.060 38.492 38.487 0.108 0.000 0.979 104 N HN 0.786 nan 8.380 nan 0.000 0.432 105 Y N 0.942 121.261 120.300 0.031 0.000 2.322 105 Y HA 0.409 4.960 4.550 0.001 0.000 0.324 105 Y C -1.265 174.649 175.900 0.023 0.000 1.027 105 Y CA -1.661 56.458 58.100 0.032 0.000 1.179 105 Y CB 0.736 39.222 38.460 0.043 0.000 1.136 105 Y HN -0.017 nan 8.280 nan 0.000 0.449 106 N N 8.026 126.540 118.700 -0.310 0.000 2.642 106 N HA 0.147 4.888 4.740 0.001 0.000 0.308 106 N C -2.462 172.832 175.510 -0.361 0.000 1.914 106 N CA -1.101 51.785 53.050 -0.273 0.000 0.893 106 N CB 1.062 39.486 38.487 -0.104 0.000 1.322 106 N HN 0.451 nan 8.380 nan 0.000 0.490 107 P HA -0.084 nan 4.420 nan 0.000 0.216 107 P C 1.190 178.279 177.300 -0.351 0.000 1.150 107 P CA 1.052 63.871 63.100 -0.469 0.000 0.843 107 P CB 0.630 32.032 31.700 -0.496 0.000 0.787 108 I N -2.119 118.256 120.570 -0.325 0.000 3.445 108 I HA 0.034 4.205 4.170 0.001 0.000 0.288 108 I C 2.275 178.289 176.117 -0.172 0.000 1.198 108 I CA 0.918 62.045 61.300 -0.290 0.000 1.417 108 I CB -1.828 36.018 38.000 -0.256 0.000 1.205 108 I HN -0.054 nan 8.210 nan 0.000 0.448 109 T N 1.653 116.144 114.554 -0.106 0.000 2.821 109 T HA -0.167 4.184 4.350 0.001 0.000 0.267 109 T C 1.746 176.521 174.700 0.125 0.000 1.046 109 T CA 1.729 63.841 62.100 0.019 0.000 1.139 109 T CB -0.028 68.755 68.868 -0.142 0.000 0.871 109 T HN 0.547 nan 8.240 nan 0.000 0.454 110 E N 0.877 121.069 120.200 -0.012 0.000 2.153 110 E HA -0.164 4.187 4.350 0.001 0.000 0.194 110 E C 1.704 178.265 176.600 -0.065 0.000 0.988 110 E CA 1.112 57.505 56.400 -0.012 0.000 0.811 110 E CB -0.206 29.461 29.700 -0.056 0.000 0.746 110 E HN 0.379 nan 8.360 nan 0.000 0.466 111 K N -0.370 119.920 120.400 -0.184 0.000 2.486 111 K HA 0.009 4.330 4.320 0.001 0.000 0.194 111 K C 0.486 176.906 176.600 -0.300 0.000 1.033 111 K CA 0.824 56.933 56.287 -0.297 0.000 1.004 111 K CB 0.048 32.259 32.500 -0.482 0.000 0.798 111 K HN 0.409 nan 8.250 nan 0.000 0.495 112 H N -1.316 117.766 119.070 0.020 0.000 3.052 112 H HA 0.101 4.658 4.556 0.001 0.000 0.257 112 H C 1.054 176.301 175.328 -0.135 0.000 1.193 112 H CA -0.378 55.672 56.048 0.002 0.000 1.072 112 H CB 0.809 30.619 29.762 0.080 0.000 1.685 112 H HN -0.129 nan 8.280 nan 0.000 0.630 113 V N 1.671 121.514 119.914 -0.119 0.000 2.794 113 V HA -0.289 3.832 4.120 0.001 0.000 0.260 113 V C 1.974 177.864 176.094 -0.340 0.000 1.103 113 V CA 2.096 64.119 62.300 -0.462 0.000 1.125 113 V CB -0.391 31.295 31.823 -0.228 0.000 0.702 113 V HN 0.674 nan 8.190 nan 0.000 0.494 114 D N 1.020 121.324 120.400 -0.160 0.000 2.146 114 D HA -0.146 4.495 4.640 0.001 0.000 0.209 114 D C 2.078 178.322 176.300 -0.093 0.000 0.973 114 D CA 1.829 55.767 54.000 -0.103 0.000 0.860 114 D CB -0.839 39.932 40.800 -0.047 0.000 1.015 114 D HN 0.569 nan 8.370 nan 0.000 0.465 115 T N -2.517 112.006 114.554 -0.052 0.000 3.055 115 T HA 0.330 4.681 4.350 0.001 0.000 0.265 115 T C 1.334 175.992 174.700 -0.069 0.000 1.111 115 T CA 0.590 62.659 62.100 -0.050 0.000 1.118 115 T CB -0.529 68.315 68.868 -0.040 0.000 0.909 115 T HN 0.600 nan 8.240 nan 0.000 0.501 116 G N 0.999 109.731 108.800 -0.115 0.000 2.860 116 G HA2 -0.080 3.881 3.960 0.001 0.000 0.553 116 G HA3 -0.080 3.881 3.960 0.001 0.000 0.553 116 G C -0.706 174.254 174.900 0.099 0.000 1.439 116 G CA -0.277 44.803 45.100 -0.033 0.000 0.879 116 G HN 0.630 nan 8.290 nan 0.000 0.545 117 M N 0.718 120.457 119.600 0.232 0.000 2.518 117 M HA 0.498 4.979 4.480 0.001 0.000 0.300 117 M C 0.824 177.152 176.300 0.046 0.000 1.175 117 M CA -0.339 55.014 55.300 0.089 0.000 0.890 117 M CB 2.597 35.264 32.600 0.112 0.000 1.710 117 M HN 1.115 nan 8.290 nan 0.000 0.453 118 T N -0.984 113.572 114.554 0.003 0.000 2.766 118 T HA 0.316 4.667 4.350 0.001 0.000 0.295 118 T C 1.036 175.739 174.700 0.003 0.000 1.024 118 T CA -0.616 61.491 62.100 0.012 0.000 1.018 118 T CB 0.646 69.523 68.868 0.014 0.000 1.002 118 T HN 0.670 nan 8.240 nan 0.000 0.532 119 L N 0.277 121.506 121.223 0.011 0.000 2.141 119 L HA -0.019 4.322 4.340 0.001 0.000 0.209 119 L C 2.988 179.849 176.870 -0.013 0.000 1.094 119 L CA 1.435 56.272 54.840 -0.006 0.000 0.763 119 L CB -0.450 41.618 42.059 0.015 0.000 0.908 119 L HN 0.843 nan 8.230 nan 0.000 0.437 120 K N 0.455 120.883 120.400 0.046 0.000 2.062 120 K HA -0.182 4.138 4.320 0.001 0.000 0.205 120 K C 1.823 178.434 176.600 0.018 0.000 1.051 120 K CA 1.336 57.698 56.287 0.125 0.000 0.941 120 K CB 0.080 32.706 32.500 0.210 0.000 0.719 120 K HN 0.325 nan 8.250 nan 0.000 0.440 121 E N 0.637 120.839 120.200 0.004 0.000 2.153 121 E HA -0.167 4.184 4.350 0.001 0.000 0.194 121 E C 2.039 178.574 176.600 -0.108 0.000 0.988 121 E CA 0.985 57.365 56.400 -0.033 0.000 0.811 121 E CB -0.005 29.679 29.700 -0.026 0.000 0.746 121 E HN 0.303 nan 8.360 nan 0.000 0.466 122 L N 0.410 121.557 121.223 -0.126 0.000 2.072 122 L HA -0.102 4.239 4.340 0.001 0.000 0.205 122 L C 2.574 179.284 176.870 -0.266 0.000 1.079 122 L CA 0.828 55.566 54.840 -0.169 0.000 0.752 122 L CB -0.398 41.572 42.059 -0.149 0.000 0.906 122 L HN 0.133 nan 8.230 nan 0.000 0.436 123 A N -0.349 122.239 122.820 -0.387 0.000 1.902 123 A HA -0.276 4.044 4.320 0.001 0.000 0.217 123 A C 2.123 179.116 177.584 -0.985 0.000 1.181 123 A CA 1.977 53.598 52.037 -0.694 0.000 0.623 123 A CB -0.642 17.783 19.000 -0.958 0.000 0.818 123 A HN 0.444 nan 8.150 nan 0.000 0.443 124 D N 0.063 119.855 120.400 -1.014 0.000 2.092 124 D HA -0.141 4.500 4.640 0.001 0.000 0.193 124 D C 2.179 178.319 176.300 -0.267 0.000 0.994 124 D CA 1.660 55.204 54.000 -0.759 0.000 0.828 124 D CB -0.122 40.525 40.800 -0.254 0.000 0.963 124 D HN 0.328 nan 8.370 nan 0.000 0.450 125 A N 0.347 123.078 122.820 -0.148 0.000 1.902 125 A HA -0.157 4.164 4.320 0.001 0.000 0.217 125 A C 2.411 179.983 177.584 -0.021 0.000 1.181 125 A CA 2.267 54.299 52.037 -0.007 0.000 0.623 125 A CB -0.878 18.080 19.000 -0.070 0.000 0.818 125 A HN 0.323 nan 8.150 nan 0.000 0.443 126 S N -0.425 115.196 115.700 -0.131 0.000 2.353 126 S HA -0.124 4.347 4.470 0.001 0.000 0.222 126 S C 1.949 176.500 174.600 -0.081 0.000 1.035 126 S CA 1.647 59.785 58.200 -0.103 0.000 1.025 126 S CB -0.467 62.641 63.200 -0.153 0.000 0.902 126 S HN 0.482 nan 8.310 nan 0.000 0.440 127 L N 0.352 121.478 121.223 -0.160 0.000 2.109 127 L HA 0.041 4.382 4.340 0.001 0.000 0.207 127 L C 2.664 179.508 176.870 -0.043 0.000 1.086 127 L CA 1.108 55.891 54.840 -0.095 0.000 0.760 127 L CB -0.351 41.644 42.059 -0.107 0.000 0.910 127 L HN 0.297 nan 8.230 nan 0.000 0.437 128 R N -2.020 118.452 120.500 -0.047 0.000 2.282 128 R HA 0.061 4.402 4.340 0.001 0.000 0.195 128 R C 0.977 177.087 176.300 -0.317 0.000 0.909 128 R CA 0.396 56.427 56.100 -0.116 0.000 1.039 128 R CB 0.323 30.576 30.300 -0.077 0.000 1.015 128 R HN 0.286 nan 8.270 nan 0.000 0.513 129 Y N -0.368 119.940 120.300 0.012 0.000 2.471 129 Y HA 0.210 4.760 4.550 0.001 0.000 0.249 129 Y C 0.622 176.594 175.900 0.120 0.000 1.116 129 Y CA -0.311 57.819 58.100 0.051 0.000 1.240 129 Y CB 1.166 39.621 38.460 -0.008 0.000 1.251 129 Y HN -0.138 nan 8.280 nan 0.000 0.527 130 S N 1.858 117.660 115.700 0.169 0.000 3.706 130 S HA -0.210 4.260 4.470 0.001 0.000 0.363 130 S C -0.342 174.384 174.600 0.210 0.000 0.999 130 S CA 0.480 58.778 58.200 0.163 0.000 1.143 130 S CB -1.285 62.019 63.200 0.174 0.000 0.902 130 S HN 0.532 nan 8.310 nan 0.000 0.476 131 D N 0.826 121.284 120.400 0.096 0.000 2.371 131 D HA 0.179 4.819 4.640 0.001 0.000 0.256 131 D C 1.276 177.586 176.300 0.017 0.000 1.193 131 D CA -0.240 53.752 54.000 -0.013 0.000 0.881 131 D CB 0.477 41.224 40.800 -0.088 0.000 1.143 131 D HN 0.388 nan 8.370 nan 0.000 0.473 132 N N 3.033 121.770 118.700 0.061 0.000 2.171 132 N HA -0.108 4.633 4.740 0.001 0.000 0.184 132 N C 1.534 177.060 175.510 0.026 0.000 1.021 132 N CA 1.182 54.278 53.050 0.076 0.000 0.854 132 N CB -0.267 38.301 38.487 0.136 0.000 0.994 132 N HN 0.554 nan 8.380 nan 0.000 0.426 133 A N 0.890 123.696 122.820 -0.023 0.000 1.933 133 A HA 0.047 4.368 4.320 0.001 0.000 0.218 133 A C 2.330 179.837 177.584 -0.129 0.000 1.175 133 A CA 1.817 53.812 52.037 -0.070 0.000 0.628 133 A CB -0.817 18.119 19.000 -0.106 0.000 0.814 133 A HN 0.299 nan 8.150 nan 0.000 0.444 134 A N -0.525 122.206 122.820 -0.147 0.000 1.877 134 A HA -0.228 4.093 4.320 0.001 0.000 0.216 134 A C 2.173 179.694 177.584 -0.104 0.000 1.186 134 A CA 2.211 54.150 52.037 -0.164 0.000 0.620 134 A CB -0.615 18.293 19.000 -0.153 0.000 0.822 134 A HN 0.583 nan 8.150 nan 0.000 0.443 135 Q N 0.359 120.124 119.800 -0.059 0.000 2.096 135 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 135 Q C 1.720 177.727 176.000 0.012 0.000 0.982 135 Q CA 2.286 58.069 55.803 -0.034 0.000 0.850 135 Q CB -0.417 28.315 28.738 -0.011 0.000 0.901 135 Q HN 0.624 nan 8.270 nan 0.000 0.422 136 N N -0.431 118.308 118.700 0.064 0.000 2.084 136 N HA -0.114 4.627 4.740 0.001 0.000 0.190 136 N C 1.269 176.870 175.510 0.151 0.000 1.030 136 N CA 1.046 54.214 53.050 0.196 0.000 0.849 136 N CB -0.313 38.285 38.487 0.184 0.000 1.012 136 N HN 0.231 nan 8.380 nan 0.000 0.423 137 L N 1.047 122.280 121.223 0.017 0.000 2.141 137 L HA 0.038 4.379 4.340 0.001 0.000 0.209 137 L C 2.023 178.894 176.870 0.002 0.000 1.094 137 L CA 0.903 55.736 54.840 -0.012 0.000 0.763 137 L CB -0.883 41.106 42.059 -0.118 0.000 0.908 137 L HN 0.195 nan 8.230 nan 0.000 0.437 138 I N -1.537 119.020 120.570 -0.022 0.000 2.286 138 I HA -0.294 3.877 4.170 0.001 0.000 0.245 138 I C 2.440 178.549 176.117 -0.013 0.000 1.104 138 I CA 0.741 62.019 61.300 -0.037 0.000 1.397 138 I CB -0.140 37.812 38.000 -0.081 0.000 1.072 138 I HN 0.169 nan 8.210 nan 0.000 0.417 139 L N 0.852 122.075 121.223 0.000 0.000 2.012 139 L HA -0.267 4.074 4.340 0.001 0.000 0.210 139 L C 2.714 179.629 176.870 0.075 0.000 1.073 139 L CA 1.655 56.480 54.840 -0.027 0.000 0.748 139 L CB -0.409 41.566 42.059 -0.140 0.000 0.891 139 L HN 0.233 nan 8.230 nan 0.000 0.431 140 K N -0.706 119.819 120.400 0.208 0.000 2.044 140 K HA -0.237 4.084 4.320 0.001 0.000 0.210 140 K C 2.017 178.671 176.600 0.091 0.000 1.049 140 K CA 1.201 57.601 56.287 0.187 0.000 0.927 140 K CB -0.270 32.315 32.500 0.143 0.000 0.713 140 K HN 0.379 nan 8.250 nan 0.000 0.443 141 Q N 0.621 120.453 119.800 0.054 0.000 2.152 141 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 141 Q C 2.169 178.183 176.000 0.024 0.000 0.985 141 Q CA 1.461 57.282 55.803 0.030 0.000 0.863 141 Q CB -0.305 28.441 28.738 0.013 0.000 0.904 141 Q HN 0.607 nan 8.270 nan 0.000 0.422 142 I N -4.854 115.724 120.570 0.014 0.000 3.728 142 I HA 0.337 4.508 4.170 0.001 0.000 0.307 142 I C 1.026 177.150 176.117 0.012 0.000 1.276 142 I CA 0.830 62.132 61.300 0.003 0.000 1.285 142 I CB 0.324 38.310 38.000 -0.023 0.000 1.038 142 I HN 0.129 nan 8.210 nan 0.000 0.445 143 G N 0.541 109.360 108.800 0.033 0.000 2.154 143 G HA2 0.156 4.117 3.960 0.001 0.000 0.186 143 G HA3 0.156 4.117 3.960 0.001 0.000 0.186 143 G C 0.619 175.552 174.900 0.054 0.000 1.000 143 G CA -0.336 44.792 45.100 0.047 0.000 0.664 143 G HN 1.487 nan 8.290 nan 0.000 0.513 144 G N -0.971 107.848 108.800 0.031 0.000 2.685 144 G HA2 0.195 4.155 3.960 0.001 0.000 0.387 144 G HA3 0.195 4.155 3.960 0.001 0.000 0.387 144 G C -0.962 173.835 174.900 -0.172 0.000 1.324 144 G CA 0.217 45.287 45.100 -0.049 0.000 0.878 144 G HN 0.543 nan 8.290 nan 0.000 0.527 145 P HA -0.041 nan 4.420 nan 0.000 0.215 145 P C 1.635 178.890 177.300 -0.076 0.000 1.157 145 P CA 2.026 65.005 63.100 -0.202 0.000 0.874 145 P CB -0.030 31.554 31.700 -0.192 0.000 0.790 146 E N -0.358 119.824 120.200 -0.031 0.000 2.097 146 E HA -0.191 4.160 4.350 0.001 0.000 0.196 146 E C 2.155 178.752 176.600 -0.004 0.000 1.000 146 E CA 1.839 58.238 56.400 -0.001 0.000 0.804 146 E CB -0.515 29.197 29.700 0.020 0.000 0.740 146 E HN 0.311 nan 8.360 nan 0.000 0.454 147 S N 0.651 116.345 115.700 -0.009 0.000 2.414 147 S HA -0.089 4.382 4.470 0.001 0.000 0.227 147 S C 2.051 176.643 174.600 -0.014 0.000 1.022 147 S CA 0.341 58.539 58.200 -0.003 0.000 0.958 147 S CB -0.087 63.117 63.200 0.006 0.000 0.797 147 S HN 0.176 nan 8.310 nan 0.000 0.493 148 L N 1.983 123.181 121.223 -0.042 0.000 2.012 148 L HA 0.035 4.376 4.340 0.001 0.000 0.210 148 L C 2.493 179.349 176.870 -0.023 0.000 1.073 148 L CA 2.185 56.994 54.840 -0.051 0.000 0.748 148 L CB -0.920 41.078 42.059 -0.103 0.000 0.891 148 L HN 0.369 nan 8.230 nan 0.000 0.431 149 K N -0.356 120.034 120.400 -0.017 0.000 2.032 149 K HA -0.276 4.045 4.320 0.001 0.000 0.209 149 K C 2.332 178.939 176.600 0.012 0.000 1.048 149 K CA 1.964 58.253 56.287 0.003 0.000 0.927 149 K CB -0.239 32.268 32.500 0.011 0.000 0.712 149 K HN 0.360 nan 8.250 nan 0.000 0.441 150 K N 0.333 120.740 120.400 0.011 0.000 2.063 150 K HA -0.183 4.137 4.320 0.001 0.000 0.208 150 K C 1.617 178.230 176.600 0.023 0.000 1.048 150 K CA 1.650 57.946 56.287 0.015 0.000 0.928 150 K CB 0.064 32.572 32.500 0.014 0.000 0.713 150 K HN 0.113 nan 8.250 nan 0.000 0.442 151 E N 0.854 121.073 120.200 0.032 0.000 2.152 151 E HA -0.101 4.250 4.350 0.001 0.000 0.192 151 E C 2.109 178.757 176.600 0.081 0.000 0.983 151 E CA 0.653 57.088 56.400 0.059 0.000 0.818 151 E CB -0.059 29.684 29.700 0.072 0.000 0.758 151 E HN 0.396 nan 8.360 nan 0.000 0.467 152 L N 0.624 121.888 121.223 0.069 0.000 2.027 152 L HA -0.124 4.217 4.340 0.001 0.000 0.206 152 L C 2.471 179.354 176.870 0.022 0.000 1.074 152 L CA 0.842 55.722 54.840 0.066 0.000 0.745 152 L CB -0.371 41.717 42.059 0.048 0.000 0.898 152 L HN 0.010 nan 8.230 nan 0.000 0.433 153 R N 0.819 121.328 120.500 0.015 0.000 2.117 153 R HA -0.201 4.140 4.340 0.001 0.000 0.243 153 R C 2.114 178.410 176.300 -0.007 0.000 1.143 153 R CA 1.387 57.488 56.100 0.002 0.000 0.968 153 R CB -0.653 29.649 30.300 0.004 0.000 0.863 153 R HN 0.407 nan 8.270 nan 0.000 0.444 154 K N 0.708 121.108 120.400 -0.001 0.000 2.209 154 K HA -0.073 4.248 4.320 0.001 0.000 0.204 154 K C 1.938 178.515 176.600 -0.038 0.000 1.048 154 K CA 1.215 57.495 56.287 -0.010 0.000 0.940 154 K CB -0.180 32.322 32.500 0.005 0.000 0.729 154 K HN 0.344 nan 8.250 nan 0.000 0.451 155 I N -3.582 116.952 120.570 -0.060 0.000 3.735 155 I HA 0.250 4.421 4.170 0.001 0.000 0.310 155 I C 0.791 176.846 176.117 -0.103 0.000 1.270 155 I CA 0.396 61.618 61.300 -0.129 0.000 1.207 155 I CB 0.247 38.076 38.000 -0.285 0.000 1.013 155 I HN 0.146 nan 8.210 nan 0.000 0.452 156 G N 1.286 110.048 108.800 -0.062 0.000 2.141 156 G HA2 -0.264 3.697 3.960 0.001 0.000 0.231 156 G HA3 -0.264 3.697 3.960 0.001 0.000 0.231 156 G C -0.169 174.704 174.900 -0.044 0.000 0.984 156 G CA 0.176 45.246 45.100 -0.051 0.000 0.660 156 G HN 0.530 nan 8.290 nan 0.000 0.525 157 D N 0.644 121.022 120.400 -0.036 0.000 2.468 157 D HA 0.456 5.097 4.640 0.001 0.000 0.218 157 D C 0.996 177.291 176.300 -0.009 0.000 1.155 157 D CA -0.357 53.630 54.000 -0.022 0.000 0.924 157 D CB 0.620 41.415 40.800 -0.007 0.000 1.029 157 D HN 0.305 nan 8.370 nan 0.000 0.515 158 E N 1.742 121.934 120.200 -0.014 0.000 2.437 158 E HA 0.016 4.367 4.350 0.001 0.000 0.189 158 E C 1.341 177.942 176.600 0.001 0.000 1.054 158 E CA -0.091 56.306 56.400 -0.006 0.000 0.874 158 E CB 0.611 30.304 29.700 -0.012 0.000 1.011 158 E HN 0.360 nan 8.360 nan 0.000 0.474 159 V N -1.429 118.489 119.914 0.006 0.000 2.806 159 V HA 0.105 4.226 4.120 0.001 0.000 0.239 159 V C 0.659 176.787 176.094 0.058 0.000 1.113 159 V CA 0.566 62.877 62.300 0.019 0.000 1.137 159 V CB 0.467 32.293 31.823 0.005 0.000 0.865 159 V HN 0.042 nan 8.190 nan 0.000 0.482 160 T N 3.114 117.711 114.554 0.072 0.000 2.888 160 T HA 0.169 4.520 4.350 0.001 0.000 0.301 160 T C -0.009 174.782 174.700 0.151 0.000 1.001 160 T CA 0.492 62.675 62.100 0.139 0.000 1.147 160 T CB -0.283 68.618 68.868 0.056 0.000 0.931 160 T HN 0.612 nan 8.240 nan 0.000 0.541 161 N N 4.130 122.991 118.700 0.269 0.000 2.918 161 N HA 0.223 4.964 4.740 0.001 0.000 0.270 161 N C -2.890 172.773 175.510 0.255 0.000 1.536 161 N CA -1.462 51.698 53.050 0.185 0.000 0.877 161 N CB 1.189 39.733 38.487 0.094 0.000 1.190 161 N HN 0.327 nan 8.380 nan 0.000 0.492 162 P HA 0.154 nan 4.420 nan 0.000 0.276 162 P C 0.030 177.388 177.300 0.098 0.000 1.243 162 P CA 0.213 63.450 63.100 0.228 0.000 0.768 162 P CB 1.615 33.353 31.700 0.065 0.000 0.856 163 E N 1.960 122.210 120.200 0.083 0.000 2.406 163 E HA 0.145 4.496 4.350 0.001 0.000 0.204 163 E C -0.020 176.605 176.600 0.041 0.000 0.820 163 E CA 0.550 56.976 56.400 0.043 0.000 1.136 163 E CB 0.472 30.191 29.700 0.032 0.000 1.129 163 E HN 0.273 nan 8.360 nan 0.000 0.530 164 R N -0.843 119.686 120.500 0.048 0.000 2.854 164 R HA 0.457 4.797 4.340 0.001 0.000 0.271 164 R C -1.016 175.312 176.300 0.047 0.000 0.996 164 R CA -0.637 55.518 56.100 0.091 0.000 0.961 164 R CB 0.780 31.146 30.300 0.109 0.000 1.182 164 R HN -0.133 nan 8.270 nan 0.000 0.479 165 F N 0.899 120.880 119.950 0.050 0.000 2.541 165 F HA 0.106 4.634 4.527 0.001 0.000 0.378 165 F C 0.383 176.214 175.800 0.051 0.000 1.068 165 F CA 0.294 58.322 58.000 0.047 0.000 1.199 165 F CB 0.423 39.441 39.000 0.031 0.000 1.091 165 F HN 0.413 nan 8.300 nan 0.000 0.555 166 C N 4.540 123.957 119.300 0.195 0.000 1.444 166 C HA -0.182 4.279 4.460 0.001 0.000 0.202 166 C C -1.076 173.978 174.990 0.105 0.000 0.749 166 C CA -1.514 57.586 59.018 0.136 0.000 3.393 166 C CB -1.895 25.918 27.740 0.123 0.000 1.918 166 C HN 0.795 nan 8.230 nan 0.000 0.218 167 P HA -0.216 nan 4.420 nan 0.000 0.292 167 P C 0.269 177.597 177.300 0.047 0.000 1.776 167 P CA 1.296 64.418 63.100 0.037 0.000 1.627 167 P CB 0.136 31.894 31.700 0.096 0.000 0.457 174 P HA 0.512 nan 4.420 nan 0.000 0.337 174 P C 1.056 178.231 177.300 -0.208 0.000 1.340 174 P CA 1.051 63.951 63.100 -0.333 0.000 0.764 174 P CB -0.042 31.482 31.700 -0.294 0.000 1.718 175 G N -2.022 106.669 108.800 -0.181 0.000 2.458 175 G HA2 -0.215 3.746 3.960 0.001 0.000 0.237 175 G HA3 -0.215 3.746 3.960 0.001 0.000 0.237 175 G C 0.448 175.278 174.900 -0.117 0.000 1.113 175 G CA 0.402 45.424 45.100 -0.131 0.000 0.655 175 G HN 0.662 nan 8.290 nan 0.000 0.513 176 E N 0.600 120.725 120.200 -0.124 0.000 2.283 176 E HA 0.617 4.968 4.350 0.001 0.000 0.267 176 E C 1.538 178.072 176.600 -0.110 0.000 1.045 176 E CA 0.306 56.645 56.400 -0.100 0.000 0.884 176 E CB 1.265 30.915 29.700 -0.084 0.000 1.106 176 E HN 0.453 nan 8.360 nan 0.000 0.408 177 T N -1.212 113.291 114.554 -0.085 0.000 3.044 177 T HA 0.011 4.362 4.350 0.001 0.000 0.260 177 T C 0.523 175.177 174.700 -0.077 0.000 1.019 177 T CA -0.483 61.569 62.100 -0.080 0.000 0.921 177 T CB 0.126 68.962 68.868 -0.053 0.000 1.053 177 T HN 0.376 nan 8.240 nan 0.000 0.533 178 Q N 2.215 121.969 119.800 -0.076 0.000 2.300 178 Q HA 0.052 4.393 4.340 0.001 0.000 0.280 178 Q C -0.715 175.190 176.000 -0.159 0.000 1.033 178 Q CA 0.425 56.184 55.803 -0.072 0.000 0.903 178 Q CB 0.000 28.711 28.738 -0.046 0.000 1.195 178 Q HN 0.434 nan 8.270 nan 0.000 0.386 179 D N 1.041 121.338 120.400 -0.171 0.000 2.772 179 D HA -0.143 4.498 4.640 0.001 0.000 0.233 179 D C -0.461 175.193 176.300 -1.077 0.000 1.143 179 D CA 1.586 55.242 54.000 -0.575 0.000 0.700 179 D CB -1.665 38.853 40.800 -0.470 0.000 1.076 179 D HN 0.851 nan 8.370 nan 0.000 0.430 180 T N -4.005 110.273 114.554 -0.461 0.000 2.930 180 T HA 0.739 5.090 4.350 0.001 0.000 0.290 180 T C 0.028 174.796 174.700 0.113 0.000 1.052 180 T CA -0.294 61.647 62.100 -0.264 0.000 1.017 180 T CB 3.294 72.083 68.868 -0.132 0.000 1.137 180 T HN 0.076 nan 8.240 nan 0.000 0.511 181 S N -0.153 115.675 115.700 0.212 0.000 2.973 181 S HA 0.849 5.320 4.470 0.001 0.000 0.317 181 S C -0.865 173.835 174.600 0.167 0.000 1.196 181 S CA -0.131 58.203 58.200 0.223 0.000 0.894 181 S CB 1.172 64.561 63.200 0.314 0.000 1.292 181 S HN 1.477 nan 8.310 nan 0.000 0.614 182 T N -1.393 113.237 114.554 0.127 0.000 2.916 182 T HA 0.780 5.131 4.350 0.001 0.000 0.292 182 T C 1.082 175.831 174.700 0.082 0.000 1.064 182 T CA -0.077 62.094 62.100 0.119 0.000 1.011 182 T CB 1.081 69.974 68.868 0.042 0.000 1.152 182 T HN 1.005 nan 8.240 nan 0.000 0.510 183 A N 0.752 123.618 122.820 0.075 0.000 1.930 183 A HA 0.014 4.335 4.320 0.001 0.000 0.217 183 A C 2.390 180.017 177.584 0.071 0.000 1.175 183 A CA 1.530 53.609 52.037 0.069 0.000 0.627 183 A CB -0.840 18.207 19.000 0.078 0.000 0.815 183 A HN 0.913 nan 8.150 nan 0.000 0.443 184 R N -0.361 120.079 120.500 -0.101 0.000 2.081 184 R HA -0.121 4.220 4.340 0.001 0.000 0.235 184 R C 2.252 178.432 176.300 -0.199 0.000 1.131 184 R CA 1.502 57.331 56.100 -0.451 0.000 0.960 184 R CB -0.353 29.514 30.300 -0.721 0.000 0.856 184 R HN 0.447 nan 8.270 nan 0.000 0.436 185 A N 0.802 123.564 122.820 -0.096 0.000 1.929 185 A HA -0.041 4.280 4.320 0.001 0.000 0.216 185 A C 2.190 179.775 177.584 0.001 0.000 1.176 185 A CA 0.778 52.786 52.037 -0.048 0.000 0.628 185 A CB -0.344 18.646 19.000 -0.017 0.000 0.816 185 A HN 0.310 nan 8.150 nan 0.000 0.444 186 L N -0.139 121.103 121.223 0.031 0.000 2.056 186 L HA -0.145 4.196 4.340 0.001 0.000 0.207 186 L C 2.706 179.611 176.870 0.058 0.000 1.078 186 L CA 1.442 56.309 54.840 0.045 0.000 0.749 186 L CB -0.599 41.490 42.059 0.051 0.000 0.901 186 L HN 0.432 nan 8.230 nan 0.000 0.433 187 V N -2.140 117.830 119.914 0.093 0.000 2.427 187 V HA -0.225 3.896 4.120 0.001 0.000 0.248 187 V C 2.281 178.429 176.094 0.091 0.000 1.051 187 V CA 2.392 64.764 62.300 0.121 0.000 1.048 187 V CB -0.634 31.322 31.823 0.222 0.000 0.666 187 V HN 0.426 nan 8.190 nan 0.000 0.456 188 T N 0.675 115.266 114.554 0.061 0.000 2.708 188 T HA -0.137 4.214 4.350 0.001 0.000 0.266 188 T C 2.120 176.816 174.700 -0.006 0.000 1.037 188 T CA 2.085 64.197 62.100 0.019 0.000 1.146 188 T CB -0.464 68.387 68.868 -0.029 0.000 0.865 188 T HN 0.612 nan 8.240 nan 0.000 0.435 189 S N 1.100 116.803 115.700 0.005 0.000 2.368 189 S HA 0.085 4.556 4.470 0.001 0.000 0.224 189 S C 1.948 176.610 174.600 0.104 0.000 1.029 189 S CA 0.550 58.760 58.200 0.016 0.000 0.988 189 S CB -0.469 62.772 63.200 0.068 0.000 0.838 189 S HN 0.334 nan 8.310 nan 0.000 0.462 190 L N 1.538 122.831 121.223 0.117 0.000 2.046 190 L HA -0.115 4.226 4.340 0.001 0.000 0.208 190 L C 2.710 179.647 176.870 0.111 0.000 1.077 190 L CA 1.483 56.410 54.840 0.145 0.000 0.747 190 L CB -0.338 41.769 42.059 0.080 0.000 0.896 190 L HN 0.286 nan 8.230 nan 0.000 0.432 191 R N -0.137 120.392 120.500 0.050 0.000 2.091 191 R HA -0.198 4.143 4.340 0.001 0.000 0.238 191 R C 2.168 178.469 176.300 0.002 0.000 1.136 191 R CA 1.507 57.620 56.100 0.021 0.000 0.959 191 R CB -0.260 30.045 30.300 0.009 0.000 0.856 191 R HN 0.487 nan 8.270 nan 0.000 0.437 192 A N 0.273 123.055 122.820 -0.063 0.000 1.902 192 A HA -0.148 4.173 4.320 0.001 0.000 0.217 192 A C 1.893 179.362 177.584 -0.192 0.000 1.181 192 A CA 1.269 53.197 52.037 -0.181 0.000 0.623 192 A CB -0.599 18.203 19.000 -0.329 0.000 0.818 192 A HN 0.357 nan 8.150 nan 0.000 0.443 193 F N -0.328 119.631 119.950 0.015 0.000 2.187 193 F HA 0.103 4.631 4.527 0.001 0.000 0.295 193 F C 2.733 178.555 175.800 0.037 0.000 1.091 193 F CA 0.970 58.984 58.000 0.023 0.000 1.308 193 F CB -0.504 38.510 39.000 0.024 0.000 1.030 193 F HN 0.242 nan 8.300 nan 0.000 0.487 194 A N -1.308 121.649 122.820 0.227 0.000 1.984 194 A HA 0.116 4.437 4.320 0.001 0.000 0.214 194 A C 1.738 179.408 177.584 0.143 0.000 1.173 194 A CA 1.179 53.323 52.037 0.178 0.000 0.673 194 A CB -0.203 18.895 19.000 0.163 0.000 0.830 194 A HN 0.278 nan 8.150 nan 0.000 0.453 195 L N -1.473 119.809 121.223 0.098 0.000 2.730 195 L HA 0.330 4.671 4.340 0.001 0.000 0.236 195 L C 1.159 178.059 176.870 0.050 0.000 1.061 195 L CA 0.707 55.596 54.840 0.081 0.000 0.898 195 L CB -0.380 41.706 42.059 0.045 0.000 1.270 195 L HN 0.349 nan 8.230 nan 0.000 0.500 196 E N -0.659 119.555 120.200 0.024 0.000 3.341 196 E HA 0.094 4.445 4.350 0.001 0.000 0.310 196 E C -0.153 176.447 176.600 -0.001 0.000 0.616 196 E CA -0.383 56.017 56.400 0.000 0.000 2.067 196 E CB 0.443 30.126 29.700 -0.029 0.000 2.001 196 E HN -0.095 nan 8.360 nan 0.000 0.503 197 D N -0.338 120.047 120.400 -0.025 0.000 2.363 197 D HA 0.052 4.693 4.640 0.001 0.000 0.214 197 D C 0.561 176.847 176.300 -0.025 0.000 1.093 197 D CA 0.199 54.188 54.000 -0.018 0.000 0.837 197 D CB 0.394 41.181 40.800 -0.022 0.000 0.948 197 D HN 0.044 nan 8.370 nan 0.000 0.507 198 K N -0.131 120.234 120.400 -0.059 0.000 2.486 198 K HA 0.151 4.472 4.320 0.001 0.000 0.194 198 K C 0.599 177.243 176.600 0.074 0.000 1.033 198 K CA 0.224 56.465 56.287 -0.076 0.000 1.004 198 K CB 0.953 33.238 32.500 -0.359 0.000 0.798 198 K HN 0.210 nan 8.250 nan 0.000 0.495 199 L N 1.697 122.983 121.223 0.105 0.000 2.388 199 L HA 0.357 4.698 4.340 0.001 0.000 0.264 199 L C -2.438 174.474 176.870 0.069 0.000 0.998 199 L CA -2.298 52.617 54.840 0.125 0.000 0.817 199 L CB 2.564 44.728 42.059 0.176 0.000 1.338 199 L HN -0.156 nan 8.230 nan 0.000 0.414 200 P HA 0.072 nan 4.420 nan 0.000 0.272 200 P C 0.431 177.746 177.300 0.024 0.000 1.223 200 P CA -0.347 62.771 63.100 0.031 0.000 0.784 200 P CB 1.086 32.801 31.700 0.026 0.000 0.923 201 S N 1.083 116.791 115.700 0.013 0.000 2.400 201 S HA -0.207 4.264 4.470 0.001 0.000 0.232 201 S C 1.555 176.148 174.600 -0.012 0.000 1.025 201 S CA 1.195 59.398 58.200 0.005 0.000 0.993 201 S CB -0.911 62.288 63.200 -0.001 0.000 0.808 201 S HN 0.525 nan 8.310 nan 0.000 0.478 202 E N 1.223 121.412 120.200 -0.018 0.000 2.150 202 E HA -0.039 4.312 4.350 0.001 0.000 0.193 202 E C 2.149 178.715 176.600 -0.057 0.000 0.985 202 E CA 0.926 57.302 56.400 -0.040 0.000 0.814 202 E CB -0.009 29.672 29.700 -0.033 0.000 0.752 202 E HN 0.615 nan 8.360 nan 0.000 0.466 203 K N 0.225 120.609 120.400 -0.027 0.000 2.098 203 K HA -0.015 4.306 4.320 0.001 0.000 0.203 203 K C 2.183 178.771 176.600 -0.020 0.000 1.051 203 K CA 0.293 56.565 56.287 -0.025 0.000 0.957 203 K CB -0.020 32.493 32.500 0.021 0.000 0.738 203 K HN -0.066 nan 8.250 nan 0.000 0.447 204 R N 1.855 122.365 120.500 0.016 0.000 2.103 204 R HA -0.213 4.128 4.340 0.001 0.000 0.242 204 R C 1.713 178.008 176.300 -0.008 0.000 1.142 204 R CA 1.834 57.958 56.100 0.039 0.000 0.960 204 R CB -0.009 30.325 30.300 0.056 0.000 0.858 204 R HN 0.246 nan 8.270 nan 0.000 0.439 205 E N 0.148 120.315 120.200 -0.055 0.000 2.110 205 E HA -0.177 4.174 4.350 0.001 0.000 0.193 205 E C 2.059 178.534 176.600 -0.208 0.000 0.988 205 E CA 1.200 57.536 56.400 -0.106 0.000 0.804 205 E CB -0.039 29.595 29.700 -0.110 0.000 0.745 205 E HN 0.359 nan 8.360 nan 0.000 0.458 206 L N 0.345 121.387 121.223 -0.302 0.000 2.017 206 L HA -0.198 4.143 4.340 0.001 0.000 0.208 206 L C 2.513 179.011 176.870 -0.621 0.000 1.073 206 L CA 0.587 55.032 54.840 -0.659 0.000 0.745 206 L CB -0.432 41.157 42.059 -0.784 0.000 0.894 206 L HN 0.230 nan 8.230 nan 0.000 0.432 207 L N 0.220 121.327 121.223 -0.192 0.000 2.012 207 L HA -0.217 4.124 4.340 0.001 0.000 0.210 207 L C 2.331 179.268 176.870 0.113 0.000 1.073 207 L CA 1.792 56.698 54.840 0.110 0.000 0.748 207 L CB -0.400 41.735 42.059 0.127 0.000 0.891 207 L HN 0.075 nan 8.230 nan 0.000 0.431 208 I N -0.404 120.199 120.570 0.055 0.000 2.179 208 I HA -0.299 3.872 4.170 0.001 0.000 0.242 208 I C 2.242 178.385 176.117 0.043 0.000 1.088 208 I CA 1.732 63.097 61.300 0.108 0.000 1.357 208 I CB -0.426 37.638 38.000 0.105 0.000 1.051 208 I HN 0.399 nan 8.210 nan 0.000 0.409 209 D N 0.255 120.603 120.400 -0.087 0.000 2.104 209 D HA -0.247 4.394 4.640 0.001 0.000 0.194 209 D C 2.077 178.383 176.300 0.011 0.000 0.994 209 D CA 1.563 55.496 54.000 -0.112 0.000 0.830 209 D CB -0.071 40.580 40.800 -0.249 0.000 0.959 209 D HN 0.251 nan 8.370 nan 0.000 0.452 210 W N 0.459 121.773 121.300 0.023 0.000 2.354 210 W HA -0.073 4.588 4.660 0.001 0.000 0.315 210 W C 2.444 178.978 176.519 0.025 0.000 1.206 210 W CA 0.583 57.941 57.345 0.022 0.000 1.290 210 W CB -1.129 28.343 29.460 0.019 0.000 1.152 210 W HN 0.191 nan 8.180 nan 0.000 0.489 211 M N 0.182 119.953 119.600 0.285 0.000 2.159 211 M HA -0.199 4.282 4.480 0.001 0.000 0.263 211 M C 1.967 178.361 176.300 0.157 0.000 1.063 211 M CA 1.562 56.975 55.300 0.189 0.000 1.110 211 M CB -0.643 32.065 32.600 0.181 0.000 1.374 211 M HN -0.092 nan 8.290 nan 0.000 0.411 212 K N 0.189 120.683 120.400 0.157 0.000 2.103 212 K HA -0.135 4.186 4.320 0.001 0.000 0.207 212 K C 1.410 178.063 176.600 0.088 0.000 1.048 212 K CA 1.147 57.508 56.287 0.123 0.000 0.930 212 K CB -0.106 32.428 32.500 0.058 0.000 0.716 212 K HN 0.385 nan 8.250 nan 0.000 0.444 213 R N 1.077 121.632 120.500 0.091 0.000 2.466 213 R HA 0.077 4.418 4.340 0.001 0.000 0.279 213 R C -0.047 176.273 176.300 0.033 0.000 0.976 213 R CA -0.376 55.765 56.100 0.068 0.000 1.081 213 R CB -0.139 30.216 30.300 0.091 0.000 1.215 213 R HN 0.109 nan 8.270 nan 0.000 0.546 214 N N 1.552 120.271 118.700 0.032 0.000 2.356 214 N HA -0.096 4.644 4.740 0.001 0.000 0.252 214 N C 1.099 176.556 175.510 -0.090 0.000 1.241 214 N CA 0.722 53.752 53.050 -0.034 0.000 0.861 214 N CB 1.071 39.558 38.487 0.000 0.000 1.075 214 N HN 0.114 nan 8.380 nan 0.000 0.461 215 T N -1.749 112.678 114.554 -0.211 0.000 3.044 215 T HA -0.013 4.338 4.350 0.001 0.000 0.250 215 T C 1.349 175.979 174.700 -0.116 0.000 1.081 215 T CA 0.795 62.772 62.100 -0.205 0.000 1.040 215 T CB -0.489 68.129 68.868 -0.416 0.000 0.962 215 T HN 0.566 nan 8.240 nan 0.000 0.506 216 T N -1.919 112.580 114.554 -0.091 0.000 3.086 216 T HA 0.351 4.702 4.350 0.001 0.000 0.250 216 T C 1.670 176.359 174.700 -0.018 0.000 1.074 216 T CA 0.356 62.437 62.100 -0.032 0.000 0.988 216 T CB -0.082 68.780 68.868 -0.010 0.000 0.988 216 T HN 0.391 nan 8.240 nan 0.000 0.530 217 G N 0.607 109.395 108.800 -0.021 0.000 3.690 217 G HA2 0.216 4.177 3.960 0.001 0.000 0.283 217 G HA3 0.216 4.177 3.960 0.001 0.000 0.283 217 G C 0.551 175.447 174.900 -0.008 0.000 1.057 217 G CA -0.282 44.809 45.100 -0.016 0.000 0.821 217 G HN 0.284 nan 8.290 nan 0.000 0.526 218 D N 1.510 121.909 120.400 -0.002 0.000 2.218 218 D HA -0.075 4.566 4.640 0.001 0.000 0.204 218 D C 2.364 178.664 176.300 0.001 0.000 0.976 218 D CA 1.193 55.195 54.000 0.004 0.000 0.853 218 D CB 0.155 40.961 40.800 0.009 0.000 0.939 218 D HN 0.375 nan 8.370 nan 0.000 0.481 219 A N -0.757 122.064 122.820 0.001 0.000 2.308 219 A HA 0.245 4.565 4.320 0.001 0.000 0.217 219 A C 1.099 178.672 177.584 -0.019 0.000 1.216 219 A CA 0.044 52.081 52.037 0.000 0.000 0.864 219 A CB 0.128 19.139 19.000 0.019 0.000 0.902 219 A HN 0.031 nan 8.150 nan 0.000 0.499 220 L N -1.612 119.594 121.223 -0.028 0.000 2.665 220 L HA 0.440 4.781 4.340 0.001 0.000 0.201 220 L C 1.926 178.766 176.870 -0.050 0.000 1.805 220 L CA -0.072 54.738 54.840 -0.051 0.000 3.015 220 L CB -0.822 41.201 42.059 -0.060 0.000 2.866 220 L HN 0.163 nan 8.230 nan 0.000 0.765 221 I N -0.119 120.422 120.570 -0.049 0.000 2.145 221 I HA -0.354 3.817 4.170 0.001 0.000 0.244 221 I C 2.640 178.738 176.117 -0.030 0.000 1.075 221 I CA 1.528 62.802 61.300 -0.043 0.000 1.332 221 I CB -0.322 37.657 38.000 -0.036 0.000 1.033 221 I HN 0.413 nan 8.210 nan 0.000 0.410 222 R N 0.629 121.123 120.500 -0.010 0.000 2.133 222 R HA -0.198 4.143 4.340 0.001 0.000 0.247 222 R C 2.202 178.491 176.300 -0.019 0.000 1.151 222 R CA 1.591 57.693 56.100 0.003 0.000 0.971 222 R CB -0.519 29.792 30.300 0.017 0.000 0.866 222 R HN 0.421 nan 8.270 nan 0.000 0.447 223 A N 0.125 122.928 122.820 -0.029 0.000 2.206 223 A HA 0.054 4.374 4.320 0.001 0.000 0.211 223 A C 1.816 179.363 177.584 -0.061 0.000 1.158 223 A CA 1.141 53.156 52.037 -0.037 0.000 0.761 223 A CB -0.058 18.926 19.000 -0.027 0.000 0.801 223 A HN 0.438 nan 8.150 nan 0.000 0.473 224 G N -1.597 107.156 108.800 -0.078 0.000 3.159 224 G HA2 0.420 4.381 3.960 0.001 0.000 0.232 224 G HA3 0.420 4.381 3.960 0.001 0.000 0.232 224 G C -0.032 174.770 174.900 -0.165 0.000 1.116 224 G CA 0.240 45.278 45.100 -0.103 0.000 0.767 224 G HN 0.227 nan 8.290 nan 0.000 0.547 225 V N 1.152 120.957 119.914 -0.182 0.000 2.815 225 V HA 0.573 4.694 4.120 0.001 0.000 0.314 225 V C -2.114 173.770 176.094 -0.349 0.000 1.064 225 V CA -1.879 60.223 62.300 -0.330 0.000 0.952 225 V CB 2.906 34.617 31.823 -0.186 0.000 1.020 225 V HN 0.035 nan 8.190 nan 0.000 0.439 226 P HA 0.275 nan 4.420 nan 0.000 0.274 226 P C -1.146 176.096 177.300 -0.098 0.000 1.237 226 P CA -0.492 62.397 63.100 -0.351 0.000 0.793 226 P CB 0.316 31.762 31.700 -0.422 0.000 0.977 227 D N 0.231 120.646 120.400 0.025 0.000 2.525 227 D HA 0.278 4.919 4.640 0.001 0.000 0.235 227 D C 1.580 178.036 176.300 0.261 0.000 1.137 227 D CA 1.788 55.860 54.000 0.119 0.000 0.868 227 D CB -0.007 40.840 40.800 0.079 0.000 1.180 227 D HN 0.702 nan 8.370 nan 0.000 0.465 228 G N 1.094 110.053 108.800 0.265 0.000 2.238 228 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 228 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 228 G C -0.425 174.637 174.900 0.269 0.000 0.996 228 G CA -0.538 44.711 45.100 0.248 0.000 0.632 228 G HN 0.358 nan 8.290 nan 0.000 0.503 229 W N 2.546 123.879 121.300 0.055 0.000 2.332 229 W HA 0.719 5.380 4.660 0.001 0.000 0.306 229 W C 0.431 177.018 176.519 0.114 0.000 1.149 229 W CA -1.053 56.345 57.345 0.088 0.000 1.271 229 W CB 0.529 30.030 29.460 0.068 0.000 1.243 229 W HN 0.157 nan 8.180 nan 0.000 0.459 230 E N 1.332 121.733 120.200 0.334 0.000 2.354 230 E HA 0.386 4.736 4.350 0.001 0.000 0.269 230 E C -0.769 176.105 176.600 0.457 0.000 1.036 230 E CA -0.248 56.337 56.400 0.309 0.000 0.876 230 E CB 1.182 30.988 29.700 0.176 0.000 1.009 230 E HN 0.115 nan 8.360 nan 0.000 0.416 231 V N 2.122 122.241 119.914 0.342 0.000 2.588 231 V HA 0.566 4.686 4.120 0.001 0.000 0.304 231 V C -0.643 175.632 176.094 0.302 0.000 1.042 231 V CA -0.805 61.674 62.300 0.297 0.000 0.877 231 V CB 1.786 33.711 31.823 0.169 0.000 0.996 231 V HN 0.742 nan 8.190 nan 0.000 0.425 232 A N 4.341 127.362 122.820 0.335 0.000 2.273 232 A HA 0.795 5.116 4.320 0.001 0.000 0.315 232 A C -0.566 177.096 177.584 0.130 0.000 1.256 232 A CA -0.460 51.735 52.037 0.263 0.000 0.851 232 A CB 0.465 19.703 19.000 0.396 0.000 1.172 232 A HN 0.887 nan 8.150 nan 0.000 0.508 233 D N 1.597 122.054 120.400 0.096 0.000 2.552 233 D HA 0.631 5.272 4.640 0.001 0.000 0.239 233 D C -1.095 175.227 176.300 0.038 0.000 1.139 233 D CA -0.653 53.376 54.000 0.049 0.000 0.914 233 D CB 1.952 42.768 40.800 0.027 0.000 1.461 233 D HN 0.205 nan 8.370 nan 0.000 0.462 234 K N 0.560 120.969 120.400 0.016 0.000 2.541 234 K HA 0.367 4.688 4.320 0.001 0.000 0.250 234 K C -0.774 175.819 176.600 -0.012 0.000 0.950 234 K CA -0.398 55.892 56.287 0.005 0.000 0.805 234 K CB 1.512 34.015 32.500 0.005 0.000 1.166 234 K HN 0.590 nan 8.250 nan 0.000 0.430 235 T N -0.035 114.508 114.554 -0.019 0.000 2.847 235 T HA 0.829 5.180 4.350 0.001 0.000 0.279 235 T C 0.349 175.028 174.700 -0.035 0.000 0.984 235 T CA -0.563 61.512 62.100 -0.041 0.000 0.988 235 T CB 1.508 70.347 68.868 -0.050 0.000 1.040 235 T HN 0.587 nan 8.240 nan 0.000 0.528 236 G N -0.853 107.906 108.800 -0.068 0.000 2.706 236 G HA2 0.733 4.693 3.960 0.001 0.000 0.297 236 G HA3 0.733 4.693 3.960 0.001 0.000 0.297 236 G C -1.534 173.295 174.900 -0.118 0.000 1.403 236 G CA -0.627 44.447 45.100 -0.043 0.000 0.954 236 G HN 1.119 nan 8.290 nan 0.000 0.500 237 A N -0.327 122.444 122.820 -0.082 0.000 2.549 237 A HA 1.085 5.406 4.320 0.001 0.000 0.297 237 A C -0.261 177.328 177.584 0.007 0.000 1.061 237 A CA 0.113 52.077 52.037 -0.122 0.000 0.690 237 A CB 1.680 20.575 19.000 -0.174 0.000 1.287 237 A HN 2.473 nan 8.150 nan 0.000 0.402 241 Y N 0.442 120.775 120.300 0.055 0.000 3.825 241 Y HA -0.171 4.380 4.550 0.001 0.000 0.221 241 Y C 1.641 177.599 175.900 0.096 0.000 1.195 241 Y CA 1.688 59.824 58.100 0.061 0.000 1.699 241 Y CB -1.746 36.740 38.460 0.043 0.000 1.531 241 Y HN 2.322 nan 8.280 nan 0.000 0.640 242 G N -0.277 108.648 108.800 0.207 0.000 2.258 242 G HA2 -0.336 3.625 3.960 0.001 0.000 0.274 242 G HA3 -0.336 3.625 3.960 0.001 0.000 0.274 242 G C 0.242 175.285 174.900 0.239 0.000 1.021 242 G CA 0.493 45.742 45.100 0.248 0.000 0.798 242 G HN 0.570 nan 8.290 nan 0.000 0.507 243 T N -0.002 114.670 114.554 0.197 0.000 2.867 243 T HA 0.430 4.781 4.350 0.001 0.000 0.297 243 T C 0.505 175.175 174.700 -0.048 0.000 0.989 243 T CA 0.532 62.701 62.100 0.114 0.000 1.159 243 T CB 1.056 69.994 68.868 0.116 0.000 0.928 243 T HN 0.584 nan 8.240 nan 0.000 0.538 244 R N 3.184 123.609 120.500 -0.126 0.000 2.512 244 R HA 0.396 4.737 4.340 0.001 0.000 0.291 244 R C -1.537 174.623 176.300 -0.233 0.000 1.097 244 R CA -0.593 55.306 56.100 -0.335 0.000 0.940 244 R CB 0.425 30.436 30.300 -0.482 0.000 1.198 244 R HN 0.472 nan 8.270 nan 0.000 0.429 245 N N 1.787 120.363 118.700 -0.207 0.000 2.265 245 N HA 0.444 5.185 4.740 0.001 0.000 0.300 245 N C -1.726 173.707 175.510 -0.129 0.000 1.148 245 N CA -0.632 52.324 53.050 -0.156 0.000 0.772 245 N CB 2.095 40.527 38.487 -0.092 0.000 1.434 245 N HN 0.510 nan 8.380 nan 0.000 0.481 246 D N 0.571 120.905 120.400 -0.109 0.000 2.977 246 D HA 0.434 5.075 4.640 0.001 0.000 0.220 246 D C -1.020 175.244 176.300 -0.059 0.000 1.267 246 D CA -0.465 53.489 54.000 -0.076 0.000 0.884 246 D CB 1.325 42.079 40.800 -0.077 0.000 1.667 246 D HN 0.491 nan 8.370 nan 0.000 0.536 247 I N -0.061 120.488 120.570 -0.035 0.000 2.530 247 I HA 0.996 5.167 4.170 0.001 0.000 0.297 247 I C -0.882 175.225 176.117 -0.017 0.000 1.011 247 I CA -0.836 60.451 61.300 -0.023 0.000 1.107 247 I CB 2.073 40.069 38.000 -0.005 0.000 1.285 247 I HN 0.399 nan 8.210 nan 0.000 0.436 248 A N 5.553 128.356 122.820 -0.029 0.000 2.606 248 A HA 0.830 5.151 4.320 0.001 0.000 0.293 248 A C -1.271 176.257 177.584 -0.093 0.000 1.082 248 A CA -0.644 51.371 52.037 -0.036 0.000 0.685 248 A CB 1.505 20.488 19.000 -0.028 0.000 1.284 248 A HN 0.708 nan 8.150 nan 0.000 0.408 249 I N 0.890 121.368 120.570 -0.153 0.000 2.377 249 I HA 0.515 4.686 4.170 0.001 0.000 0.293 249 I C -0.806 175.029 176.117 -0.469 0.000 0.987 249 I CA -0.222 60.827 61.300 -0.418 0.000 1.185 249 I CB 1.628 39.245 38.000 -0.638 0.000 1.341 249 I HN 0.454 nan 8.210 nan 0.000 0.455 250 I N 5.008 125.309 120.570 -0.449 0.000 2.436 250 I HA 0.297 4.468 4.170 0.001 0.000 0.289 250 I C -1.042 174.933 176.117 -0.236 0.000 1.010 250 I CA -0.278 60.939 61.300 -0.139 0.000 1.098 250 I CB 1.405 39.443 38.000 0.063 0.000 1.266 250 I HN 0.401 nan 8.210 nan 0.000 0.434 251 W N 7.499 128.836 121.300 0.062 0.000 2.329 251 W HA 0.385 5.046 4.660 0.001 0.000 0.312 251 W C -2.551 173.845 176.519 -0.205 0.000 1.054 251 W CA -1.577 55.740 57.345 -0.047 0.000 1.245 251 W CB 1.542 30.970 29.460 -0.054 0.000 1.255 251 W HN 0.191 nan 8.180 nan 0.000 0.436 255 K N 0.952 121.237 120.400 -0.192 0.000 2.211 255 K HA 0.645 4.966 4.320 0.001 0.000 0.275 255 K C 0.151 176.683 176.600 -0.114 0.000 1.024 255 K CA 0.104 56.321 56.287 -0.117 0.000 0.887 255 K CB 1.522 33.974 32.500 -0.081 0.000 1.084 255 K HN 0.659 nan 8.250 nan 0.000 0.463 256 G N 1.912 110.674 108.800 -0.064 0.000 2.315 256 G HA2 -0.090 3.871 3.960 0.001 0.000 0.296 256 G HA3 -0.090 3.871 3.960 0.001 0.000 0.296 256 G C -1.811 173.086 174.900 -0.006 0.000 1.289 256 G CA -0.924 44.151 45.100 -0.043 0.000 0.996 256 G HN 0.610 nan 8.290 nan 0.000 0.487 257 D N 2.034 122.425 120.400 -0.014 0.000 2.255 257 D HA 0.487 5.128 4.640 0.001 0.000 0.249 257 D C -1.844 174.425 176.300 -0.051 0.000 1.078 257 D CA -0.572 53.426 54.000 -0.003 0.000 0.896 257 D CB 1.540 42.333 40.800 -0.012 0.000 1.194 257 D HN 0.198 nan 8.370 nan 0.000 0.429 258 P HA -0.014 nan 4.420 nan 0.000 0.267 258 P C -0.355 176.801 177.300 -0.239 0.000 1.200 258 P CA -0.181 62.713 63.100 -0.343 0.000 0.772 258 P CB 0.684 32.040 31.700 -0.573 0.000 0.855 259 V N 3.433 123.196 119.914 -0.252 0.000 2.398 259 V HA 0.254 4.375 4.120 0.001 0.000 0.286 259 V C 0.469 176.435 176.094 -0.215 0.000 1.026 259 V CA -0.706 61.492 62.300 -0.169 0.000 0.868 259 V CB 1.827 33.601 31.823 -0.082 0.000 0.982 259 V HN 0.418 nan 8.190 nan 0.000 0.443 260 V N 7.439 127.251 119.914 -0.170 0.000 2.483 260 V HA 0.819 4.940 4.120 0.001 0.000 0.295 260 V C -1.005 175.021 176.094 -0.114 0.000 1.035 260 V CA -0.439 61.776 62.300 -0.141 0.000 0.896 260 V CB 1.528 33.286 31.823 -0.108 0.000 0.986 260 V HN 0.764 nan 8.190 nan 0.000 0.447 261 L N 6.425 127.596 121.223 -0.087 0.000 2.464 261 L HA 0.962 5.303 4.340 0.001 0.000 0.266 261 L C -0.411 176.435 176.870 -0.039 0.000 0.965 261 L CA -0.077 54.714 54.840 -0.081 0.000 0.833 261 L CB 1.773 43.779 42.059 -0.087 0.000 1.296 261 L HN 0.972 nan 8.230 nan 0.000 0.405 262 A N 4.511 127.322 122.820 -0.015 0.000 2.331 262 A HA 0.825 5.146 4.320 0.001 0.000 0.320 262 A C -1.372 176.166 177.584 -0.076 0.000 1.138 262 A CA -0.545 51.475 52.037 -0.027 0.000 0.790 262 A CB 1.562 20.569 19.000 0.013 0.000 1.206 262 A HN 0.571 nan 8.150 nan 0.000 0.470 263 V N 4.087 123.934 119.914 -0.112 0.000 2.378 263 V HA 0.438 4.559 4.120 0.001 0.000 0.288 263 V C -0.382 175.572 176.094 -0.234 0.000 1.016 263 V CA -0.170 62.030 62.300 -0.166 0.000 0.840 263 V CB 0.867 32.607 31.823 -0.139 0.000 0.994 263 V HN 0.768 nan 8.190 nan 0.000 0.431 264 L N 4.415 125.405 121.223 -0.387 0.000 2.342 264 L HA 0.937 5.278 4.340 0.001 0.000 0.271 264 L C 0.001 176.438 176.870 -0.721 0.000 1.008 264 L CA -0.350 54.127 54.840 -0.605 0.000 0.818 264 L CB 2.288 43.762 42.059 -0.976 0.000 1.296 264 L HN 0.773 nan 8.230 nan 0.000 0.427 265 S N 0.432 115.851 115.700 -0.468 0.000 2.570 265 S HA 0.894 5.365 4.470 0.001 0.000 0.270 265 S C -0.907 173.782 174.600 0.148 0.000 1.149 265 S CA -0.531 57.588 58.200 -0.134 0.000 0.837 265 S CB 2.097 65.255 63.200 -0.070 0.000 1.124 265 S HN 0.786 nan 8.310 nan 0.000 0.465 266 S N 0.688 116.575 115.700 0.311 0.000 2.615 266 S HA 0.798 5.269 4.470 0.001 0.000 0.269 266 S C -1.042 173.699 174.600 0.235 0.000 1.161 266 S CA -1.203 57.162 58.200 0.275 0.000 0.817 266 S CB 1.444 64.822 63.200 0.295 0.000 1.131 266 S HN 0.986 nan 8.310 nan 0.000 0.467 267 R N -0.343 120.295 120.500 0.230 0.000 3.029 267 R HA 0.543 4.884 4.340 0.001 0.000 0.239 267 R C -0.287 176.153 176.300 0.233 0.000 1.351 267 R CA -0.895 55.326 56.100 0.201 0.000 1.052 267 R CB 0.366 30.769 30.300 0.172 0.000 1.354 267 R HN 0.581 nan 8.270 nan 0.000 0.499 268 D N 0.697 121.205 120.400 0.181 0.000 2.234 268 D HA 0.008 4.649 4.640 0.001 0.000 0.205 268 D C -0.314 176.110 176.300 0.207 0.000 0.962 268 D CA 1.349 55.461 54.000 0.188 0.000 0.855 268 D CB 0.385 41.253 40.800 0.113 0.000 0.951 268 D HN 0.118 nan 8.370 nan 0.000 0.500 269 K N 1.153 121.598 120.400 0.074 0.000 2.235 269 K HA 0.150 4.471 4.320 0.001 0.000 0.266 269 K C 0.973 177.303 176.600 -0.451 0.000 0.980 269 K CA -0.436 55.782 56.287 -0.115 0.000 0.849 269 K CB 2.570 35.028 32.500 -0.070 0.000 1.098 269 K HN -0.225 nan 8.250 nan 0.000 0.445 270 K N 2.848 122.671 120.400 -0.963 0.000 2.117 270 K HA -0.278 4.042 4.320 0.001 0.000 0.215 270 K C 0.781 177.093 176.600 -0.480 0.000 1.053 270 K CA 2.535 58.108 56.287 -1.190 0.000 0.935 270 K CB 0.064 32.152 32.500 -0.688 0.000 0.719 270 K HN 0.776 nan 8.250 nan 0.000 0.460 271 D N -0.480 119.755 120.400 -0.275 0.000 2.339 271 D HA 0.040 4.681 4.640 0.001 0.000 0.217 271 D C 0.294 176.542 176.300 -0.086 0.000 1.050 271 D CA 0.137 54.053 54.000 -0.140 0.000 0.856 271 D CB -0.014 40.724 40.800 -0.103 0.000 0.922 271 D HN 0.252 nan 8.370 nan 0.000 0.518 272 A N 1.366 124.140 122.820 -0.076 0.000 2.555 272 A HA 0.120 4.441 4.320 0.001 0.000 0.233 272 A C 0.648 178.235 177.584 0.004 0.000 1.060 272 A CA 0.072 52.100 52.037 -0.015 0.000 0.759 272 A CB 0.469 19.488 19.000 0.030 0.000 0.995 272 A HN 0.057 nan 8.150 nan 0.000 0.506 273 K N 0.330 120.716 120.400 -0.024 0.000 2.132 273 K HA 0.537 4.858 4.320 0.001 0.000 0.241 273 K C -0.830 175.755 176.600 -0.024 0.000 1.000 273 K CA -0.246 55.971 56.287 -0.118 0.000 0.911 273 K CB 0.996 33.382 32.500 -0.191 0.000 1.093 273 K HN 0.731 nan 8.250 nan 0.000 0.460 274 Y N -2.024 118.297 120.300 0.035 0.000 2.630 274 Y HA 0.560 5.111 4.550 0.001 0.000 0.337 274 Y C -0.774 175.155 175.900 0.048 0.000 1.051 274 Y CA -1.571 56.555 58.100 0.044 0.000 1.121 274 Y CB 1.117 39.591 38.460 0.024 0.000 1.299 274 Y HN 0.372 nan 8.280 nan 0.000 0.498 275 D N 0.929 121.509 120.400 0.301 0.000 2.471 275 D HA 0.217 4.857 4.640 0.001 0.000 0.245 275 D C -0.136 176.239 176.300 0.125 0.000 1.116 275 D CA -0.297 53.835 54.000 0.220 0.000 0.853 275 D CB 1.255 42.243 40.800 0.312 0.000 1.123 275 D HN 0.666 nan 8.370 nan 0.000 0.540 276 D N 2.502 122.992 120.400 0.151 0.000 2.190 276 D HA -0.199 4.442 4.640 0.001 0.000 0.200 276 D C 1.584 177.841 176.300 -0.071 0.000 0.992 276 D CA 0.996 55.017 54.000 0.034 0.000 0.854 276 D CB 0.319 41.156 40.800 0.062 0.000 0.936 276 D HN 0.374 nan 8.370 nan 0.000 0.462 277 K N 0.576 120.947 120.400 -0.048 0.000 2.113 277 K HA -0.155 4.166 4.320 0.001 0.000 0.208 277 K C 1.972 178.335 176.600 -0.395 0.000 1.047 277 K CA 0.466 56.699 56.287 -0.091 0.000 0.928 277 K CB -0.470 32.109 32.500 0.132 0.000 0.716 277 K HN 0.077 nan 8.250 nan 0.000 0.446 278 L N 0.447 121.167 121.223 -0.839 0.000 2.043 278 L HA -0.200 4.141 4.340 0.001 0.000 0.212 278 L C 1.713 178.323 176.870 -0.434 0.000 1.075 278 L CA 1.732 55.928 54.840 -1.074 0.000 0.752 278 L CB -0.385 41.083 42.059 -0.985 0.000 0.891 278 L HN 0.197 nan 8.230 nan 0.000 0.432 279 I N -0.015 120.385 120.570 -0.283 0.000 2.286 279 I HA -0.162 4.009 4.170 0.001 0.000 0.245 279 I C 2.743 178.782 176.117 -0.131 0.000 1.104 279 I CA 1.333 62.528 61.300 -0.175 0.000 1.397 279 I CB -2.184 35.727 38.000 -0.147 0.000 1.072 279 I HN 0.365 nan 8.210 nan 0.000 0.417 280 A N 0.973 123.719 122.820 -0.124 0.000 1.865 280 A HA -0.196 4.124 4.320 0.001 0.000 0.217 280 A C 2.227 179.761 177.584 -0.082 0.000 1.191 280 A CA 1.598 53.582 52.037 -0.087 0.000 0.623 280 A CB -0.518 18.444 19.000 -0.064 0.000 0.826 280 A HN 0.388 nan 8.150 nan 0.000 0.444 281 E N -0.121 120.022 120.200 -0.096 0.000 2.051 281 E HA -0.144 4.207 4.350 0.001 0.000 0.192 281 E C 2.391 178.962 176.600 -0.048 0.000 0.991 281 E CA 1.226 57.590 56.400 -0.059 0.000 0.799 281 E CB -0.772 28.920 29.700 -0.013 0.000 0.748 281 E HN 0.570 nan 8.360 nan 0.000 0.449 282 A N 1.061 123.857 122.820 -0.040 0.000 1.948 282 A HA -0.219 4.101 4.320 0.001 0.000 0.220 282 A C 2.458 180.099 177.584 0.095 0.000 1.177 282 A CA 2.346 54.434 52.037 0.086 0.000 0.636 282 A CB -1.010 18.024 19.000 0.056 0.000 0.815 282 A HN 0.273 nan 8.150 nan 0.000 0.449 283 T N -0.129 114.423 114.554 -0.002 0.000 2.777 283 T HA -0.119 4.232 4.350 0.001 0.000 0.266 283 T C 1.880 176.552 174.700 -0.046 0.000 1.040 283 T CA 1.696 63.782 62.100 -0.024 0.000 1.141 283 T CB -0.199 68.634 68.868 -0.058 0.000 0.868 283 T HN 0.610 nan 8.240 nan 0.000 0.444 284 K N 0.719 121.078 120.400 -0.068 0.000 2.097 284 K HA -0.044 4.277 4.320 0.001 0.000 0.206 284 K C 2.302 178.847 176.600 -0.091 0.000 1.049 284 K CA 0.880 57.109 56.287 -0.095 0.000 0.933 284 K CB -0.471 31.973 32.500 -0.093 0.000 0.717 284 K HN 0.147 nan 8.250 nan 0.000 0.442 285 V N 1.037 120.893 119.914 -0.096 0.000 2.255 285 V HA -0.256 3.865 4.120 0.001 0.000 0.247 285 V C 2.280 178.335 176.094 -0.066 0.000 1.051 285 V CA 1.634 63.828 62.300 -0.176 0.000 1.018 285 V CB -0.478 31.077 31.823 -0.447 0.000 0.641 285 V HN 0.088 nan 8.190 nan 0.000 0.445 286 V N -0.567 119.396 119.914 0.082 0.000 2.252 286 V HA -0.340 3.780 4.120 0.001 0.000 0.249 286 V C 2.523 178.627 176.094 0.017 0.000 1.056 286 V CA 2.246 64.611 62.300 0.108 0.000 1.022 286 V CB -0.646 31.224 31.823 0.078 0.000 0.641 286 V HN 0.412 nan 8.190 nan 0.000 0.445 287 M N -0.539 119.045 119.600 -0.026 0.000 2.175 287 M HA -0.130 4.351 4.480 0.001 0.000 0.264 287 M C 2.141 178.418 176.300 -0.038 0.000 1.063 287 M CA 1.609 56.880 55.300 -0.048 0.000 1.119 287 M CB -1.245 31.271 32.600 -0.140 0.000 1.377 287 M HN 0.320 nan 8.290 nan 0.000 0.415 288 K N 0.184 120.551 120.400 -0.056 0.000 2.032 288 K HA -0.104 4.217 4.320 0.001 0.000 0.209 288 K C 1.891 178.476 176.600 -0.025 0.000 1.048 288 K CA 1.701 57.960 56.287 -0.047 0.000 0.927 288 K CB -0.071 32.386 32.500 -0.072 0.000 0.712 288 K HN 0.255 nan 8.250 nan 0.000 0.441 289 A N 0.477 123.286 122.820 -0.019 0.000 2.014 289 A HA -0.038 4.283 4.320 0.001 0.000 0.218 289 A C 1.974 179.566 177.584 0.013 0.000 1.163 289 A CA 0.948 52.986 52.037 0.002 0.000 0.652 289 A CB -0.323 18.694 19.000 0.027 0.000 0.808 289 A HN 0.312 nan 8.150 nan 0.000 0.449 290 L N -1.639 119.593 121.223 0.014 0.000 2.270 290 L HA 0.063 4.404 4.340 0.001 0.000 0.210 290 L C 0.815 177.702 176.870 0.029 0.000 1.104 290 L CA 0.827 55.677 54.840 0.016 0.000 0.804 290 L CB -0.387 41.680 42.059 0.013 0.000 0.937 290 L HN 0.829 nan 8.230 nan 0.000 0.450 291 N N 0.000 118.722 118.700 0.037 0.000 1.763 291 N HA 0.000 4.741 4.740 0.001 0.000 0.220 291 N CA 0.000 53.064 53.050 0.024 0.000 0.885 291 N CB 0.000 38.496 38.487 0.015 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667