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 1u6j_1_F DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.042 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 3 V N 1.719 121.595 119.914 -0.064 0.000 2.540 3 V HA 0.839 4.959 4.120 -0.001 0.000 0.302 3 V C 0.469 176.496 176.094 -0.113 0.000 1.035 3 V CA -0.355 61.891 62.300 -0.090 0.000 0.873 3 V CB 1.119 32.876 31.823 -0.110 0.000 0.992 3 V HN 1.162 nan 8.190 nan 0.000 0.428 4 A N 5.304 128.058 122.820 -0.110 0.000 2.293 4 A HA 0.860 5.180 4.320 -0.001 0.000 0.302 4 A C -0.270 177.189 177.584 -0.209 0.000 1.119 4 A CA -0.541 51.419 52.037 -0.129 0.000 0.823 4 A CB 0.816 19.793 19.000 -0.038 0.000 1.097 4 A HN 0.820 nan 8.150 nan 0.000 0.491 5 K N -0.180 120.052 120.400 -0.280 0.000 2.469 5 K HA 0.757 5.077 4.320 -0.001 0.000 0.254 5 K C -0.949 175.477 176.600 -0.290 0.000 0.939 5 K CA -0.456 55.665 56.287 -0.277 0.000 0.812 5 K CB 2.644 34.788 32.500 -0.594 0.000 1.301 5 K HN 1.025 nan 8.250 nan 0.000 0.433 6 A N 2.033 124.886 122.820 0.055 0.000 2.612 6 A HA 0.708 5.028 4.320 -0.001 0.000 0.293 6 A C -1.665 176.000 177.584 0.135 0.000 1.075 6 A CA -0.738 51.237 52.037 -0.102 0.000 0.680 6 A CB 1.016 19.725 19.000 -0.485 0.000 1.279 6 A HN 0.619 nan 8.150 nan 0.000 0.411 7 I N 0.586 121.108 120.570 -0.080 0.000 2.465 7 I HA 0.472 4.642 4.170 -0.001 0.000 0.291 7 I C -1.404 174.577 176.117 -0.227 0.000 1.014 7 I CA -0.276 60.954 61.300 -0.118 0.000 1.093 7 I CB 1.775 39.692 38.000 -0.138 0.000 1.267 7 I HN 0.533 nan 8.210 nan 0.000 0.431 8 F N 6.188 126.129 119.950 -0.014 0.000 2.415 8 F HA 0.547 5.073 4.527 -0.001 0.000 0.348 8 F C 0.149 175.926 175.800 -0.037 0.000 1.119 8 F CA -0.499 57.483 58.000 -0.030 0.000 1.069 8 F CB 1.273 40.199 39.000 -0.122 0.000 1.124 8 F HN 0.156 nan 8.300 nan 0.000 0.472 9 I N 3.960 124.617 120.570 0.146 0.000 2.378 9 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 9 I C -0.757 175.335 176.117 -0.042 0.000 0.992 9 I CA -0.779 60.580 61.300 0.098 0.000 1.154 9 I CB 1.544 39.686 38.000 0.236 0.000 1.315 9 I HN 0.476 nan 8.210 nan 0.000 0.448 10 K N 6.019 126.388 120.400 -0.053 0.000 2.507 10 K HA 0.578 4.898 4.320 -0.001 0.000 0.253 10 K C -1.558 174.991 176.600 -0.085 0.000 0.969 10 K CA -0.493 55.715 56.287 -0.132 0.000 0.908 10 K CB 1.622 34.068 32.500 -0.091 0.000 1.127 10 K HN 0.546 nan 8.250 nan 0.000 0.437 11 C N 2.097 121.319 119.300 -0.130 0.000 2.369 11 C HA 0.833 5.292 4.460 -0.001 0.000 0.322 11 C C 0.783 175.764 174.990 -0.014 0.000 1.258 11 C CA -0.650 58.369 59.018 0.002 0.000 1.487 11 C CB 0.256 28.092 27.740 0.160 0.000 2.165 11 C HN 1.098 nan 8.230 nan 0.000 0.483 12 G N 3.592 112.397 108.800 0.009 0.000 2.860 12 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.553 12 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.553 12 G C -1.103 173.792 174.900 -0.008 0.000 1.439 12 G CA -0.401 44.707 45.100 0.014 0.000 0.879 12 G HN 0.957 nan 8.290 nan 0.000 0.545 13 N N -1.133 117.571 118.700 0.007 0.000 2.284 13 N HA 0.782 5.522 4.740 -0.001 0.000 0.300 13 N C -1.090 174.437 175.510 0.027 0.000 1.047 13 N CA -0.717 52.336 53.050 0.006 0.000 0.821 13 N CB 1.632 40.128 38.487 0.015 0.000 1.337 13 N HN 0.817 nan 8.380 nan 0.000 0.482 14 L N 1.585 122.822 121.223 0.024 0.000 2.409 14 L HA 0.622 4.962 4.340 -0.001 0.000 0.262 14 L C 1.378 178.290 176.870 0.070 0.000 0.992 14 L CA -0.382 54.491 54.840 0.056 0.000 0.817 14 L CB 1.887 43.971 42.059 0.042 0.000 1.350 14 L HN 0.742 nan 8.230 nan 0.000 0.411 15 G N 0.687 109.556 108.800 0.115 0.000 2.440 15 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 15 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 15 G C 0.904 175.932 174.900 0.214 0.000 1.154 15 G CA 1.507 46.701 45.100 0.158 0.000 0.767 15 G HN 0.668 nan 8.290 nan 0.000 0.552 16 T N 0.672 115.341 114.554 0.192 0.000 2.732 16 T HA -0.112 4.238 4.350 -0.001 0.000 0.261 16 T C 2.693 177.339 174.700 -0.090 0.000 1.040 16 T CA 1.637 63.801 62.100 0.107 0.000 1.145 16 T CB -0.448 68.510 68.868 0.149 0.000 0.866 16 T HN 0.397 nan 8.240 nan 0.000 0.427 17 S N 1.287 116.958 115.700 -0.049 0.000 2.392 17 S HA -0.199 4.270 4.470 -0.001 0.000 0.232 17 S C 2.140 176.641 174.600 -0.165 0.000 1.041 17 S CA 1.701 59.837 58.200 -0.108 0.000 1.026 17 S CB -0.508 62.641 63.200 -0.085 0.000 0.845 17 S HN 0.494 nan 8.310 nan 0.000 0.465 18 M N -0.646 118.884 119.600 -0.116 0.000 2.296 18 M HA 0.114 4.594 4.480 -0.001 0.000 0.265 18 M C 1.694 177.870 176.300 -0.207 0.000 1.064 18 M CA 1.365 56.590 55.300 -0.124 0.000 1.109 18 M CB -0.015 32.561 32.600 -0.040 0.000 1.396 18 M HN 0.359 nan 8.290 nan 0.000 0.430 19 M N -0.465 118.958 119.600 -0.295 0.000 2.331 19 M HA 0.092 4.572 4.480 -0.001 0.000 0.266 19 M C 1.860 177.798 176.300 -0.603 0.000 1.055 19 M CA 0.282 55.319 55.300 -0.439 0.000 1.048 19 M CB -0.041 32.221 32.600 -0.564 0.000 1.460 19 M HN 0.466 nan 8.290 nan 0.000 0.519 20 M N 0.931 120.156 119.600 -0.625 0.000 2.204 20 M HA -0.285 4.195 4.480 -0.001 0.000 0.255 20 M C 1.412 177.110 176.300 -1.002 0.000 1.073 20 M CA 2.697 57.536 55.300 -0.768 0.000 1.084 20 M CB -1.575 30.619 32.600 -0.676 0.000 1.289 20 M HN 0.174 nan 8.290 nan 0.000 0.419 21 D N 0.867 120.489 120.400 -1.296 0.000 2.097 21 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 21 D C 1.933 177.756 176.300 -0.796 0.000 0.989 21 D CA 1.940 55.041 54.000 -1.499 0.000 0.827 21 D CB -0.679 39.231 40.800 -1.484 0.000 0.966 21 D HN 0.594 nan 8.370 nan 0.000 0.456 22 M N -0.016 119.266 119.600 -0.530 0.000 2.374 22 M HA 0.031 4.511 4.480 -0.001 0.000 0.264 22 M C 2.045 178.213 176.300 -0.220 0.000 1.067 22 M CA 0.669 55.797 55.300 -0.288 0.000 1.103 22 M CB -0.142 32.325 32.600 -0.222 0.000 1.402 22 M HN -0.034 nan 8.290 nan 0.000 0.444 23 L N -0.073 120.965 121.223 -0.309 0.000 2.610 23 L HA -0.035 4.305 4.340 -0.001 0.000 0.232 23 L C 1.461 178.323 176.870 -0.013 0.000 1.149 23 L CA 0.306 55.036 54.840 -0.184 0.000 0.872 23 L CB -0.258 41.610 42.059 -0.319 0.000 0.992 23 L HN 0.375 nan 8.230 nan 0.000 0.447 24 L N -1.540 119.634 121.223 -0.081 0.000 2.817 24 L HA 0.256 4.596 4.340 -0.001 0.000 0.248 24 L C -0.059 176.657 176.870 -0.257 0.000 1.133 24 L CA 0.120 54.941 54.840 -0.031 0.000 0.935 24 L CB 0.480 42.568 42.059 0.048 0.000 1.266 24 L HN 0.022 nan 8.230 nan 0.000 0.535 25 D N 0.315 120.665 120.400 -0.083 0.000 3.118 25 D HA -0.020 4.619 4.640 -0.001 0.000 0.259 25 D C 1.309 177.618 176.300 0.015 0.000 1.292 25 D CA 0.066 54.034 54.000 -0.054 0.000 0.784 25 D CB 0.605 41.482 40.800 0.129 0.000 1.413 25 D HN 0.136 nan 8.370 nan 0.000 0.583 26 E N 0.873 121.113 120.200 0.066 0.000 2.118 26 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 26 E C 0.892 177.517 176.600 0.042 0.000 0.992 26 E CA 0.928 57.364 56.400 0.059 0.000 0.804 26 E CB 0.026 29.783 29.700 0.095 0.000 0.741 26 E HN 0.413 nan 8.360 nan 0.000 0.458 27 R N -0.172 120.358 120.500 0.049 0.000 2.362 27 R HA 0.360 4.700 4.340 -0.001 0.000 0.227 27 R C 0.754 177.066 176.300 0.019 0.000 0.905 27 R CA 0.480 56.599 56.100 0.032 0.000 1.067 27 R CB 0.503 30.824 30.300 0.035 0.000 1.078 27 R HN 0.265 nan 8.270 nan 0.000 0.516 28 A N 2.576 125.406 122.820 0.018 0.000 2.905 28 A HA -0.191 4.128 4.320 -0.001 0.000 0.260 28 A C 0.025 177.607 177.584 -0.003 0.000 1.398 28 A CA 1.449 53.492 52.037 0.009 0.000 0.840 28 A CB -2.016 16.990 19.000 0.009 0.000 1.059 28 A HN 0.608 nan 8.150 nan 0.000 0.647 29 D N -1.636 118.763 120.400 -0.001 0.000 2.593 29 D HA 0.328 4.967 4.640 -0.001 0.000 0.241 29 D C 0.280 176.572 176.300 -0.013 0.000 1.257 29 D CA -0.129 53.867 54.000 -0.006 0.000 0.828 29 D CB 0.072 40.875 40.800 0.005 0.000 1.049 29 D HN 0.518 nan 8.370 nan 0.000 0.490 30 R N 1.493 121.972 120.500 -0.035 0.000 2.196 30 R HA 0.130 4.470 4.340 -0.001 0.000 0.340 30 R C 0.766 177.018 176.300 -0.080 0.000 1.043 30 R CA -0.152 55.916 56.100 -0.054 0.000 0.883 30 R CB 0.616 30.856 30.300 -0.101 0.000 1.078 30 R HN 0.295 nan 8.270 nan 0.000 0.462 31 E N 2.255 122.420 120.200 -0.058 0.000 2.489 31 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 31 E C -0.238 176.314 176.600 -0.081 0.000 1.057 31 E CA 0.257 56.617 56.400 -0.066 0.000 0.866 31 E CB 0.300 29.975 29.700 -0.042 0.000 0.916 31 E HN 0.564 nan 8.360 nan 0.000 0.500 32 D N 1.591 121.943 120.400 -0.081 0.000 2.388 32 D HA 0.031 4.671 4.640 -0.001 0.000 0.221 32 D C 0.466 176.693 176.300 -0.123 0.000 1.133 32 D CA -0.309 53.645 54.000 -0.077 0.000 0.831 32 D CB 0.414 41.194 40.800 -0.033 0.000 0.962 32 D HN 0.129 nan 8.370 nan 0.000 0.502 33 V N -3.641 116.145 119.914 -0.213 0.000 3.087 33 V HA 0.708 4.828 4.120 -0.001 0.000 0.306 33 V C -1.404 174.380 176.094 -0.517 0.000 1.187 33 V CA -1.093 60.979 62.300 -0.379 0.000 0.999 33 V CB 2.217 33.735 31.823 -0.509 0.000 1.049 33 V HN 0.052 nan 8.190 nan 0.000 0.431 34 E N 2.077 121.947 120.200 -0.549 0.000 2.263 34 E HA 0.692 5.042 4.350 -0.001 0.000 0.268 34 E C -1.986 174.531 176.600 -0.137 0.000 0.884 34 E CA -0.577 55.627 56.400 -0.326 0.000 0.766 34 E CB 1.996 31.646 29.700 -0.085 0.000 1.196 34 E HN 0.686 nan 8.360 nan 0.000 0.416 35 F N 2.385 122.458 119.950 0.205 0.000 2.579 35 F HA 0.685 5.212 4.527 -0.000 0.000 0.324 35 F C 0.446 176.270 175.800 0.039 0.000 1.058 35 F CA -1.282 56.838 58.000 0.201 0.000 0.944 35 F CB 1.785 40.907 39.000 0.204 0.000 1.245 35 F HN 0.141 nan 8.300 nan 0.000 0.477 36 R N 1.074 121.665 120.500 0.151 0.000 2.673 36 R HA 0.725 5.065 4.340 -0.001 0.000 0.281 36 R C -1.850 174.461 176.300 0.019 0.000 0.991 36 R CA -0.963 55.060 56.100 -0.129 0.000 0.896 36 R CB 2.462 32.382 30.300 -0.633 0.000 1.201 36 R HN 0.468 nan 8.270 nan 0.000 0.457 37 V N 2.600 122.509 119.914 -0.008 0.000 2.569 37 V HA 0.534 4.654 4.120 -0.001 0.000 0.301 37 V C -0.517 175.569 176.094 -0.014 0.000 1.044 37 V CA -0.851 61.465 62.300 0.028 0.000 0.874 37 V CB 2.223 34.049 31.823 0.005 0.000 1.002 37 V HN 0.590 nan 8.190 nan 0.000 0.424 38 V N 1.530 121.443 119.914 -0.001 0.000 2.925 38 V HA 1.147 5.266 4.120 -0.001 0.000 0.311 38 V C -0.079 176.023 176.094 0.014 0.000 1.104 38 V CA 0.026 62.322 62.300 -0.007 0.000 0.954 38 V CB 1.572 33.383 31.823 -0.020 0.000 1.022 38 V HN 1.292 nan 8.190 nan 0.000 0.427 39 G N 1.418 110.225 108.800 0.011 0.000 2.430 39 G HA2 0.557 4.516 3.960 -0.001 0.000 0.300 39 G HA3 0.557 4.516 3.960 -0.001 0.000 0.300 39 G C -0.133 174.779 174.900 0.020 0.000 1.330 39 G CA 0.188 45.302 45.100 0.024 0.000 0.813 39 G HN 1.633 nan 8.290 nan 0.000 0.487 40 T N -2.234 112.337 114.554 0.029 0.000 3.215 40 T HA 0.542 4.891 4.350 -0.001 0.000 0.271 40 T C 0.972 175.681 174.700 0.016 0.000 1.012 40 T CA 1.046 63.160 62.100 0.024 0.000 0.899 40 T CB -0.139 68.750 68.868 0.036 0.000 1.089 40 T HN 2.220 nan 8.240 nan 0.000 0.552 41 S N 1.044 116.748 115.700 0.006 0.000 3.820 41 S HA -0.301 4.169 4.470 -0.001 0.000 0.628 41 S C 1.472 176.075 174.600 0.005 0.000 2.302 41 S CA 1.793 59.993 58.200 -0.000 0.000 3.868 41 S CB -1.483 61.718 63.200 0.001 0.000 0.241 41 S HN 1.428 nan 8.310 nan 0.000 0.946 42 V N 0.725 120.643 119.914 0.007 0.000 2.490 42 V HA 0.146 4.266 4.120 -0.001 0.000 0.250 42 V C 1.147 177.255 176.094 0.023 0.000 1.061 42 V CA 1.960 64.267 62.300 0.012 0.000 1.064 42 V CB -0.894 30.935 31.823 0.010 0.000 0.670 42 V HN 0.591 nan 8.190 nan 0.000 0.461 43 K N 2.308 122.723 120.400 0.025 0.000 2.484 43 K HA 0.158 4.477 4.320 -0.001 0.000 0.280 43 K C 0.317 176.947 176.600 0.050 0.000 1.013 43 K CA 0.897 57.204 56.287 0.033 0.000 1.029 43 K CB 0.600 33.117 32.500 0.029 0.000 0.902 43 K HN 0.827 nan 8.250 nan 0.000 0.481 44 M N -0.024 119.611 119.600 0.057 0.000 3.615 44 M HA 0.123 4.602 4.480 -0.001 0.000 0.484 44 M C -0.676 175.666 176.300 0.069 0.000 1.686 44 M CA -0.712 54.638 55.300 0.084 0.000 0.713 44 M CB 0.640 33.301 32.600 0.101 0.000 1.471 44 M HN 0.255 nan 8.290 nan 0.000 0.538 45 D N 1.218 121.647 120.400 0.048 0.000 2.339 45 D HA 0.213 4.852 4.640 -0.001 0.000 0.245 45 D C -1.870 174.448 176.300 0.030 0.000 1.115 45 D CA -1.182 52.837 54.000 0.032 0.000 0.917 45 D CB 0.732 41.546 40.800 0.023 0.000 1.192 45 D HN 0.085 nan 8.370 nan 0.000 0.428 46 P HA -0.242 nan 4.420 nan 0.000 0.218 46 P C 0.722 178.027 177.300 0.009 0.000 1.147 46 P CA 1.506 64.611 63.100 0.007 0.000 0.827 46 P CB 0.379 32.078 31.700 -0.001 0.000 0.778 47 E N -0.516 119.692 120.200 0.014 0.000 2.033 47 E HA -0.069 4.280 4.350 -0.001 0.000 0.189 47 E C 2.388 179.001 176.600 0.021 0.000 0.979 47 E CA 1.147 57.555 56.400 0.014 0.000 0.802 47 E CB -1.290 28.418 29.700 0.013 0.000 0.763 47 E HN 0.224 nan 8.360 nan 0.000 0.449 48 C N 0.274 119.591 119.300 0.029 0.000 2.425 48 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 48 C C 2.626 177.647 174.990 0.053 0.000 1.280 48 C CA 0.276 59.317 59.018 0.038 0.000 1.744 48 C CB -0.701 27.063 27.740 0.041 0.000 1.989 48 C HN 0.208 nan 8.230 nan 0.000 0.491 49 V N 0.887 120.835 119.914 0.058 0.000 2.261 49 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 49 V C 2.508 178.623 176.094 0.035 0.000 1.047 49 V CA 2.358 64.701 62.300 0.071 0.000 1.015 49 V CB -0.824 31.022 31.823 0.039 0.000 0.642 49 V HN 0.606 nan 8.190 nan 0.000 0.446 50 E N 0.277 120.484 120.200 0.011 0.000 2.085 50 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 50 E C 2.209 178.819 176.600 0.017 0.000 0.994 50 E CA 1.476 57.878 56.400 0.004 0.000 0.801 50 E CB -0.248 29.452 29.700 0.001 0.000 0.743 50 E HN 0.555 nan 8.360 nan 0.000 0.453 51 A N 0.973 123.807 122.820 0.022 0.000 1.933 51 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 51 A C 2.318 179.920 177.584 0.030 0.000 1.175 51 A CA 1.809 53.860 52.037 0.023 0.000 0.628 51 A CB -0.616 18.398 19.000 0.022 0.000 0.814 51 A HN 0.427 nan 8.150 nan 0.000 0.444 52 A N -0.606 122.241 122.820 0.046 0.000 1.854 52 A HA 0.063 4.383 4.320 -0.001 0.000 0.214 52 A C 2.133 179.754 177.584 0.060 0.000 1.192 52 A CA 1.544 53.618 52.037 0.061 0.000 0.611 52 A CB -0.929 18.133 19.000 0.102 0.000 0.832 52 A HN 0.420 nan 8.150 nan 0.000 0.442 53 V N 0.252 120.201 119.914 0.059 0.000 2.594 53 V HA -0.246 3.874 4.120 -0.001 0.000 0.253 53 V C 2.320 178.432 176.094 0.030 0.000 1.069 53 V CA 2.178 64.504 62.300 0.043 0.000 1.082 53 V CB -0.796 31.029 31.823 0.002 0.000 0.680 53 V HN 0.632 nan 8.190 nan 0.000 0.469 54 E N -0.461 119.755 120.200 0.026 0.000 2.107 54 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 54 E C 2.291 178.901 176.600 0.016 0.000 0.982 54 E CA 0.924 57.338 56.400 0.023 0.000 0.809 54 E CB -0.078 29.634 29.700 0.020 0.000 0.756 54 E HN 0.540 nan 8.360 nan 0.000 0.459 55 M N -0.187 119.421 119.600 0.013 0.000 2.229 55 M HA -0.109 4.371 4.480 -0.001 0.000 0.264 55 M C 2.318 178.607 176.300 -0.019 0.000 1.063 55 M CA 1.131 56.431 55.300 0.000 0.000 1.114 55 M CB -0.012 32.589 32.600 0.002 0.000 1.387 55 M HN 0.123 nan 8.290 nan 0.000 0.420 56 A N 0.316 123.127 122.820 -0.016 0.000 1.898 56 A HA -0.013 4.307 4.320 -0.001 0.000 0.214 56 A C 2.052 179.586 177.584 -0.084 0.000 1.183 56 A CA 0.898 52.903 52.037 -0.052 0.000 0.622 56 A CB -0.621 18.365 19.000 -0.023 0.000 0.824 56 A HN 0.397 nan 8.150 nan 0.000 0.444 57 L N -0.437 120.765 121.223 -0.036 0.000 2.027 57 L HA -0.179 4.161 4.340 -0.001 0.000 0.206 57 L C 2.406 179.284 176.870 0.013 0.000 1.074 57 L CA 1.771 56.606 54.840 -0.008 0.000 0.745 57 L CB -0.548 41.560 42.059 0.083 0.000 0.898 57 L HN 0.458 nan 8.230 nan 0.000 0.433 58 D N 0.653 121.064 120.400 0.018 0.000 2.182 58 D HA -0.216 4.424 4.640 -0.001 0.000 0.201 58 D C 1.906 178.215 176.300 0.015 0.000 0.986 58 D CA 1.322 55.337 54.000 0.025 0.000 0.847 58 D CB 0.012 40.822 40.800 0.017 0.000 0.942 58 D HN 0.529 nan 8.370 nan 0.000 0.467 59 I N -3.513 117.046 120.570 -0.018 0.000 3.783 59 I HA 0.359 4.529 4.170 -0.001 0.000 0.310 59 I C 1.868 177.987 176.117 0.004 0.000 1.274 59 I CA 0.250 61.536 61.300 -0.022 0.000 1.294 59 I CB -0.054 37.897 38.000 -0.081 0.000 1.051 59 I HN -0.047 nan 8.210 nan 0.000 0.435 60 A N 1.401 124.188 122.820 -0.054 0.000 2.168 60 A HA -0.020 4.300 4.320 -0.001 0.000 0.215 60 A C 2.108 179.729 177.584 0.062 0.000 1.152 60 A CA 0.716 52.683 52.037 -0.116 0.000 0.716 60 A CB -0.329 18.258 19.000 -0.688 0.000 0.794 60 A HN 0.434 nan 8.150 nan 0.000 0.465 61 E N 1.031 121.297 120.200 0.110 0.000 2.007 61 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 61 E C 0.841 177.513 176.600 0.119 0.000 0.999 61 E CA 1.428 57.915 56.400 0.145 0.000 0.811 61 E CB -0.467 29.295 29.700 0.103 0.000 0.762 61 E HN 0.586 nan 8.360 nan 0.000 0.450 62 D N -0.643 119.820 120.400 0.106 0.000 2.347 62 D HA -0.027 4.613 4.640 -0.001 0.000 0.213 62 D C 1.518 177.896 176.300 0.129 0.000 0.985 62 D CA 0.132 54.188 54.000 0.094 0.000 0.879 62 D CB 0.006 40.853 40.800 0.078 0.000 0.919 62 D HN 0.042 nan 8.370 nan 0.000 0.526 63 F N 1.590 121.529 119.950 -0.020 0.000 2.317 63 F HA 0.058 4.585 4.527 -0.000 0.000 0.293 63 F C 0.210 175.990 175.800 -0.034 0.000 1.085 63 F CA 0.506 58.482 58.000 -0.040 0.000 1.390 63 F CB 0.283 39.243 39.000 -0.068 0.000 1.077 63 F HN -0.224 nan 8.300 nan 0.000 0.517 64 E N 1.610 121.823 120.200 0.022 0.000 2.393 64 E HA -0.185 4.165 4.350 -0.001 0.000 0.169 64 E C -2.415 174.100 176.600 -0.142 0.000 1.591 64 E CA 0.025 56.426 56.400 0.002 0.000 0.661 64 E CB -1.574 28.102 29.700 -0.040 0.000 1.097 64 E HN 0.247 nan 8.360 nan 0.000 0.356 65 P HA 0.097 nan 4.420 nan 0.000 0.284 65 P C -0.037 177.239 177.300 -0.040 0.000 1.253 65 P CA -0.292 62.753 63.100 -0.091 0.000 0.800 65 P CB 0.977 32.703 31.700 0.044 0.000 0.961 66 D N 1.802 122.086 120.400 -0.194 0.000 2.219 66 D HA 0.016 4.656 4.640 -0.001 0.000 0.205 66 D C 0.484 176.825 176.300 0.068 0.000 0.970 66 D CA 1.701 55.641 54.000 -0.102 0.000 0.851 66 D CB -0.303 40.386 40.800 -0.185 0.000 0.943 66 D HN 0.485 nan 8.370 nan 0.000 0.488 67 F N -1.740 118.260 119.950 0.083 0.000 2.690 67 F HA 0.443 4.969 4.527 -0.001 0.000 0.311 67 F C -1.497 174.309 175.800 0.011 0.000 1.111 67 F CA -1.508 56.530 58.000 0.064 0.000 1.003 67 F CB 0.438 39.457 39.000 0.033 0.000 1.283 67 F HN -0.368 nan 8.300 nan 0.000 0.442 68 I N 3.205 123.943 120.570 0.280 0.000 2.377 68 I HA 0.614 4.784 4.170 -0.001 0.000 0.293 68 I C -0.817 175.382 176.117 0.137 0.000 0.987 68 I CA -1.343 60.029 61.300 0.121 0.000 1.185 68 I CB 1.928 39.969 38.000 0.068 0.000 1.341 68 I HN 0.510 nan 8.210 nan 0.000 0.455 69 V N 6.575 126.492 119.914 0.005 0.000 2.384 69 V HA 0.256 4.376 4.120 -0.001 0.000 0.287 69 V C -0.942 175.254 176.094 0.171 0.000 1.020 69 V CA -0.773 61.570 62.300 0.072 0.000 0.850 69 V CB 1.428 33.198 31.823 -0.088 0.000 0.987 69 V HN 0.515 nan 8.190 nan 0.000 0.436 70 Y N 3.585 123.956 120.300 0.119 0.000 2.334 70 Y HA 0.748 5.297 4.550 -0.001 0.000 0.336 70 Y C 0.402 176.384 175.900 0.138 0.000 0.960 70 Y CA -0.398 57.770 58.100 0.114 0.000 1.164 70 Y CB 1.438 39.949 38.460 0.085 0.000 1.155 70 Y HN 0.718 nan 8.280 nan 0.000 0.478 71 G N 2.816 111.360 108.800 -0.427 0.000 2.461 71 G HA2 0.660 4.619 3.960 -0.001 0.000 0.323 71 G HA3 0.660 4.619 3.960 -0.001 0.000 0.323 71 G C -0.793 173.812 174.900 -0.491 0.000 1.229 71 G CA -0.486 44.435 45.100 -0.298 0.000 0.941 71 G HN 1.140 nan 8.290 nan 0.000 0.477 72 G N 1.739 110.392 108.800 -0.246 0.000 2.340 72 G HA2 0.568 4.528 3.960 -0.001 0.000 0.298 72 G HA3 0.568 4.528 3.960 -0.001 0.000 0.298 72 G C -3.350 171.557 174.900 0.013 0.000 1.498 72 G CA -0.757 44.257 45.100 -0.144 0.000 0.847 72 G HN 0.573 nan 8.290 nan 0.000 0.594 73 P HA 0.143 nan 4.420 nan 0.000 0.269 73 P C 0.227 177.584 177.300 0.095 0.000 1.209 73 P CA 0.099 63.242 63.100 0.073 0.000 0.776 73 P CB 0.549 32.291 31.700 0.069 0.000 0.876 74 N N 2.555 121.306 118.700 0.085 0.000 2.580 74 N HA -0.154 4.586 4.740 -0.001 0.000 0.301 74 N C -1.619 173.944 175.510 0.089 0.000 1.276 74 N CA 0.077 53.172 53.050 0.075 0.000 0.711 74 N CB -0.645 37.878 38.487 0.059 0.000 0.978 74 N HN 0.335 nan 8.380 nan 0.000 0.538 75 P HA 0.092 nan 4.420 nan 0.000 0.263 75 P C 0.015 177.342 177.300 0.044 0.000 1.386 75 P CA 0.673 63.834 63.100 0.102 0.000 0.797 75 P CB -0.074 31.691 31.700 0.108 0.000 1.381 76 A N -1.263 121.575 122.820 0.030 0.000 2.551 76 A HA 0.604 4.924 4.320 -0.001 0.000 0.252 76 A C 1.070 178.655 177.584 0.001 0.000 1.199 76 A CA -0.001 52.039 52.037 0.006 0.000 0.972 76 A CB 0.175 19.172 19.000 -0.006 0.000 1.153 76 A HN 0.277 nan 8.150 nan 0.000 0.559 77 A N 0.477 123.305 122.820 0.013 0.000 2.240 77 A HA 0.658 4.978 4.320 -0.001 0.000 0.292 77 A C -1.408 176.175 177.584 -0.000 0.000 1.121 77 A CA -1.246 50.792 52.037 0.002 0.000 0.851 77 A CB 0.047 19.055 19.000 0.013 0.000 1.167 77 A HN 0.061 nan 8.150 nan 0.000 0.503 78 P HA -0.141 nan 4.420 nan 0.000 0.212 78 P C 1.741 179.039 177.300 -0.004 0.000 1.178 78 P CA 2.281 65.376 63.100 -0.009 0.000 0.915 78 P CB -0.103 31.591 31.700 -0.010 0.000 0.788 79 G N 0.257 109.064 108.800 0.013 0.000 2.586 79 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 79 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 79 G C -0.784 174.114 174.900 -0.004 0.000 1.216 79 G CA 1.628 46.741 45.100 0.023 0.000 0.786 79 G HN 0.263 nan 8.290 nan 0.000 0.583 80 P HA -0.046 nan 4.420 nan 0.000 0.215 80 P C 2.323 179.566 177.300 -0.095 0.000 1.153 80 P CA 1.860 64.957 63.100 -0.004 0.000 0.853 80 P CB -0.119 31.664 31.700 0.139 0.000 0.788 81 S N -0.327 115.348 115.700 -0.042 0.000 2.370 81 S HA -0.203 4.267 4.470 -0.001 0.000 0.226 81 S C 1.904 176.462 174.600 -0.070 0.000 1.033 81 S CA 1.673 59.846 58.200 -0.045 0.000 1.011 81 S CB -0.710 62.475 63.200 -0.025 0.000 0.852 81 S HN 0.130 nan 8.310 nan 0.000 0.457 82 K N 2.514 122.871 120.400 -0.071 0.000 2.009 82 K HA 0.000 4.320 4.320 -0.001 0.000 0.210 82 K C 1.959 178.490 176.600 -0.116 0.000 1.049 82 K CA 1.760 58.005 56.287 -0.072 0.000 0.929 82 K CB -0.946 31.522 32.500 -0.053 0.000 0.714 82 K HN 0.223 nan 8.250 nan 0.000 0.440 83 A N 0.571 123.264 122.820 -0.213 0.000 2.076 83 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 83 A C 2.088 179.508 177.584 -0.273 0.000 1.160 83 A CA 1.594 53.428 52.037 -0.339 0.000 0.653 83 A CB -0.443 18.069 19.000 -0.814 0.000 0.801 83 A HN 0.381 nan 8.150 nan 0.000 0.455 84 R N -0.945 119.438 120.500 -0.195 0.000 2.100 84 R HA -0.041 4.299 4.340 -0.001 0.000 0.220 84 R C 2.230 178.500 176.300 -0.050 0.000 1.091 84 R CA 1.041 57.083 56.100 -0.096 0.000 0.986 84 R CB -0.197 30.071 30.300 -0.052 0.000 0.888 84 R HN 0.784 nan 8.270 nan 0.000 0.444 85 E N 1.119 121.288 120.200 -0.052 0.000 2.012 85 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 85 E C 1.895 178.484 176.600 -0.019 0.000 1.007 85 E CA 1.522 57.905 56.400 -0.028 0.000 0.816 85 E CB 0.012 29.695 29.700 -0.028 0.000 0.762 85 E HN 0.168 nan 8.360 nan 0.000 0.451 86 M N 0.502 120.085 119.600 -0.027 0.000 2.180 86 M HA -0.248 4.232 4.480 -0.001 0.000 0.260 86 M C 2.567 178.877 176.300 0.017 0.000 1.071 86 M CA 1.736 57.032 55.300 -0.006 0.000 1.096 86 M CB -0.603 31.988 32.600 -0.016 0.000 1.276 86 M HN 0.183 nan 8.290 nan 0.000 0.426 87 L N -0.089 121.141 121.223 0.012 0.000 2.189 87 L HA -0.218 4.122 4.340 -0.001 0.000 0.214 87 L C 2.761 179.665 176.870 0.058 0.000 1.097 87 L CA 0.987 55.860 54.840 0.056 0.000 0.764 87 L CB -1.002 41.085 42.059 0.048 0.000 0.900 87 L HN 0.406 nan 8.230 nan 0.000 0.436 88 A N -0.541 122.296 122.820 0.029 0.000 1.930 88 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 88 A C 1.458 179.055 177.584 0.023 0.000 1.175 88 A CA 1.604 53.657 52.037 0.027 0.000 0.627 88 A CB -0.371 18.638 19.000 0.015 0.000 0.815 88 A HN 0.378 nan 8.150 nan 0.000 0.443 89 D N 0.049 120.461 120.400 0.021 0.000 3.179 89 D HA 0.319 4.958 4.640 -0.001 0.000 0.267 89 D C -0.020 176.290 176.300 0.017 0.000 1.348 89 D CA 0.411 54.418 54.000 0.012 0.000 0.897 89 D CB -0.103 40.702 40.800 0.007 0.000 1.062 89 D HN 0.348 nan 8.370 nan 0.000 0.494 90 S N -0.774 114.941 115.700 0.024 0.000 2.632 90 S HA 0.286 4.756 4.470 -0.001 0.000 0.289 90 S C 0.716 175.253 174.600 -0.105 0.000 1.115 90 S CA -0.958 57.250 58.200 0.014 0.000 0.889 90 S CB 1.404 64.720 63.200 0.193 0.000 1.116 90 S HN 0.240 nan 8.310 nan 0.000 0.486 91 E N -0.284 119.702 120.200 -0.357 0.000 2.494 91 E HA 0.068 4.418 4.350 -0.001 0.000 0.193 91 E C -1.024 175.297 176.600 -0.466 0.000 1.074 91 E CA 0.009 56.152 56.400 -0.428 0.000 0.867 91 E CB -0.461 28.926 29.700 -0.521 0.000 0.924 91 E HN 0.661 nan 8.360 nan 0.000 0.502 92 Y N 1.126 121.449 120.300 0.038 0.000 2.335 92 Y HA 0.402 4.952 4.550 -0.001 0.000 0.338 92 Y C -2.306 173.635 175.900 0.069 0.000 0.977 92 Y CA -3.526 54.607 58.100 0.055 0.000 1.114 92 Y CB 1.101 39.599 38.460 0.063 0.000 1.182 92 Y HN -0.082 nan 8.280 nan 0.000 0.463 93 P HA 0.359 nan 4.420 nan 0.000 0.271 93 P C -0.829 176.585 177.300 0.190 0.000 1.216 93 P CA -0.045 63.151 63.100 0.161 0.000 0.776 93 P CB 1.007 32.799 31.700 0.154 0.000 0.881 94 A N 2.287 125.174 122.820 0.112 0.000 2.435 94 A HA 0.798 5.118 4.320 -0.001 0.000 0.296 94 A C -1.302 176.297 177.584 0.024 0.000 1.147 94 A CA -0.634 51.466 52.037 0.105 0.000 0.775 94 A CB 1.362 20.433 19.000 0.118 0.000 1.340 94 A HN 0.321 nan 8.150 nan 0.000 0.427 95 V N 1.562 121.501 119.914 0.042 0.000 2.686 95 V HA 0.389 4.508 4.120 -0.001 0.000 0.306 95 V C -1.155 175.027 176.094 0.146 0.000 1.065 95 V CA -0.455 61.848 62.300 0.005 0.000 0.894 95 V CB 1.730 33.458 31.823 -0.157 0.000 1.004 95 V HN 0.690 nan 8.190 nan 0.000 0.424 96 I N 5.375 126.052 120.570 0.179 0.000 2.339 96 I HA 0.485 4.655 4.170 -0.001 0.000 0.290 96 I C -0.135 176.136 176.117 0.257 0.000 0.994 96 I CA -0.456 60.998 61.300 0.258 0.000 1.191 96 I CB 1.556 39.705 38.000 0.248 0.000 1.343 96 I HN 0.448 nan 8.210 nan 0.000 0.458 97 I N 5.627 126.346 120.570 0.249 0.000 2.330 97 I HA 0.611 4.781 4.170 -0.001 0.000 0.289 97 I C 0.571 176.778 176.117 0.150 0.000 1.001 97 I CA -0.025 61.399 61.300 0.207 0.000 1.193 97 I CB 1.691 39.811 38.000 0.199 0.000 1.345 97 I HN 0.713 nan 8.210 nan 0.000 0.461 98 G N 4.407 113.292 108.800 0.142 0.000 2.788 98 G HA2 0.517 4.477 3.960 -0.001 0.000 0.293 98 G HA3 0.517 4.477 3.960 -0.001 0.000 0.293 98 G C -1.591 173.366 174.900 0.095 0.000 1.392 98 G CA -0.496 44.670 45.100 0.110 0.000 0.810 98 G HN 0.502 nan 8.290 nan 0.000 0.508 99 D N -0.870 119.577 120.400 0.078 0.000 2.530 99 D HA 0.546 5.185 4.640 -0.001 0.000 0.282 99 D C 1.721 178.050 176.300 0.049 0.000 1.204 99 D CA 0.145 54.188 54.000 0.071 0.000 1.093 99 D CB 0.329 41.174 40.800 0.074 0.000 1.154 99 D HN 0.566 nan 8.370 nan 0.000 0.593 100 A N -0.674 122.173 122.820 0.045 0.000 1.940 100 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 100 A C -0.530 177.064 177.584 0.017 0.000 1.176 100 A CA 1.321 53.375 52.037 0.028 0.000 0.631 100 A CB -1.799 17.221 19.000 0.034 0.000 0.814 100 A HN 0.494 nan 8.150 nan 0.000 0.446 101 P HA -0.027 nan 4.420 nan 0.000 0.236 101 P C 1.093 178.395 177.300 0.003 0.000 1.172 101 P CA 1.404 64.516 63.100 0.021 0.000 0.759 101 P CB -0.227 31.496 31.700 0.038 0.000 0.843 102 G N -1.294 107.503 108.800 -0.005 0.000 3.141 102 G HA2 0.005 3.964 3.960 -0.001 0.000 0.218 102 G HA3 0.005 3.964 3.960 -0.001 0.000 0.218 102 G C 1.045 175.888 174.900 -0.094 0.000 1.170 102 G CA -0.114 44.966 45.100 -0.033 0.000 0.769 102 G HN 0.248 nan 8.290 nan 0.000 0.546 103 L N -0.486 120.690 121.223 -0.077 0.000 2.492 103 L HA 0.134 4.474 4.340 -0.001 0.000 0.223 103 L C 2.599 179.420 176.870 -0.081 0.000 1.132 103 L CA 0.407 55.185 54.840 -0.103 0.000 0.850 103 L CB 0.025 42.047 42.059 -0.062 0.000 0.966 103 L HN 0.174 nan 8.230 nan 0.000 0.454 104 K N 0.010 120.377 120.400 -0.055 0.000 2.097 104 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 104 K C 1.499 178.072 176.600 -0.046 0.000 1.050 104 K CA 1.408 57.671 56.287 -0.039 0.000 0.938 104 K CB 0.014 32.498 32.500 -0.026 0.000 0.718 104 K HN 0.285 nan 8.250 nan 0.000 0.442 105 V N -1.329 118.549 119.914 -0.059 0.000 3.249 105 V HA 0.189 4.309 4.120 -0.001 0.000 0.338 105 V C 1.446 177.485 176.094 -0.092 0.000 1.363 105 V CA -0.012 62.255 62.300 -0.054 0.000 1.205 105 V CB 0.055 31.858 31.823 -0.034 0.000 1.164 105 V HN 0.090 nan 8.190 nan 0.000 0.458 106 K N 0.795 121.105 120.400 -0.150 0.000 2.097 106 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 106 K C 1.547 178.091 176.600 -0.093 0.000 1.049 106 K CA 2.053 58.176 56.287 -0.273 0.000 0.933 106 K CB 0.051 32.364 32.500 -0.312 0.000 0.717 106 K HN 0.610 nan 8.250 nan 0.000 0.442 107 D N 0.211 120.592 120.400 -0.031 0.000 2.137 107 D HA -0.159 4.481 4.640 -0.001 0.000 0.202 107 D C 1.694 178.013 176.300 0.032 0.000 0.970 107 D CA 0.849 54.862 54.000 0.022 0.000 0.837 107 D CB -0.063 40.744 40.800 0.011 0.000 0.981 107 D HN 0.412 nan 8.370 nan 0.000 0.475 108 E N 0.386 120.592 120.200 0.011 0.000 2.209 108 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 108 E C 2.017 178.639 176.600 0.037 0.000 0.993 108 E CA 0.789 57.199 56.400 0.016 0.000 0.819 108 E CB 0.054 29.755 29.700 0.002 0.000 0.745 108 E HN 0.203 nan 8.360 nan 0.000 0.477 109 M N 0.045 119.679 119.600 0.058 0.000 2.160 109 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 109 M C 1.962 178.351 176.300 0.147 0.000 1.073 109 M CA 1.263 56.632 55.300 0.115 0.000 1.142 109 M CB -0.061 32.647 32.600 0.179 0.000 1.358 109 M HN 0.071 nan 8.290 nan 0.000 0.422 110 E N 0.186 120.500 120.200 0.189 0.000 2.267 110 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 110 E C 1.818 178.459 176.600 0.069 0.000 0.998 110 E CA 0.926 57.411 56.400 0.141 0.000 0.830 110 E CB -0.150 29.644 29.700 0.156 0.000 0.751 110 E HN 0.517 nan 8.360 nan 0.000 0.491 111 E N 1.341 121.577 120.200 0.060 0.000 2.033 111 E HA -0.159 4.191 4.350 -0.001 0.000 0.189 111 E C 1.731 178.349 176.600 0.029 0.000 0.979 111 E CA 0.547 56.968 56.400 0.035 0.000 0.802 111 E CB 0.089 29.805 29.700 0.028 0.000 0.763 111 E HN 0.238 nan 8.360 nan 0.000 0.449 112 Q N -0.309 119.512 119.800 0.035 0.000 2.576 112 Q HA -0.057 4.283 4.340 -0.001 0.000 0.218 112 Q C 0.584 176.600 176.000 0.027 0.000 0.983 112 Q CA 0.548 56.368 55.803 0.028 0.000 0.920 112 Q CB -0.181 28.576 28.738 0.032 0.000 0.973 112 Q HN 0.501 nan 8.270 nan 0.000 0.528 113 G N 0.934 109.750 108.800 0.027 0.000 2.314 113 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.292 113 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.292 113 G C -0.503 174.404 174.900 0.012 0.000 1.059 113 G CA 0.465 45.573 45.100 0.014 0.000 0.982 113 G HN 0.246 nan 8.290 nan 0.000 0.505 114 L N -2.493 118.744 121.223 0.022 0.000 2.393 114 L HA 1.000 5.340 4.340 -0.001 0.000 0.260 114 L C 0.546 177.403 176.870 -0.022 0.000 1.002 114 L CA -1.107 53.742 54.840 0.016 0.000 0.818 114 L CB 0.821 42.912 42.059 0.053 0.000 1.369 114 L HN 0.456 nan 8.230 nan 0.000 0.412 115 G N -0.189 108.559 108.800 -0.086 0.000 2.448 115 G HA2 0.599 4.559 3.960 -0.001 0.000 0.285 115 G HA3 0.599 4.559 3.960 -0.001 0.000 0.285 115 G C -1.398 173.436 174.900 -0.110 0.000 1.176 115 G CA -0.404 44.562 45.100 -0.224 0.000 0.852 115 G HN 0.900 nan 8.290 nan 0.000 0.530 116 Y N -0.884 119.392 120.300 -0.041 0.000 2.562 116 Y HA 0.723 5.272 4.550 -0.000 0.000 0.345 116 Y C -0.971 174.929 175.900 0.000 0.000 1.045 116 Y CA -1.839 56.261 58.100 0.001 0.000 1.028 116 Y CB 1.919 40.395 38.460 0.025 0.000 1.297 116 Y HN 0.268 nan 8.280 nan 0.000 0.463 117 I N 4.934 125.682 120.570 0.297 0.000 2.493 117 I HA 0.291 4.461 4.170 -0.001 0.000 0.279 117 I C -1.137 175.113 176.117 0.223 0.000 1.045 117 I CA -0.763 60.678 61.300 0.235 0.000 1.106 117 I CB 1.444 39.571 38.000 0.211 0.000 1.216 117 I HN 0.683 nan 8.210 nan 0.000 0.459 118 L N 6.325 127.669 121.223 0.202 0.000 2.276 118 L HA 0.463 4.803 4.340 -0.001 0.000 0.286 118 L C -0.074 176.862 176.870 0.109 0.000 1.024 118 L CA -0.813 54.098 54.840 0.119 0.000 0.826 118 L CB 1.764 43.847 42.059 0.039 0.000 1.211 118 L HN 0.163 nan 8.230 nan 0.000 0.422 119 V N 4.834 124.814 119.914 0.110 0.000 2.320 119 V HA 0.130 4.250 4.120 -0.001 0.000 0.265 119 V C 1.236 177.375 176.094 0.075 0.000 1.048 119 V CA -0.564 61.797 62.300 0.101 0.000 0.865 119 V CB 0.711 32.609 31.823 0.124 0.000 1.043 119 V HN 0.711 nan 8.190 nan 0.000 0.474 120 K N 5.709 126.145 120.400 0.061 0.000 2.032 120 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 120 K C -0.536 176.091 176.600 0.045 0.000 1.048 120 K CA 1.398 57.713 56.287 0.048 0.000 0.927 120 K CB -1.025 31.498 32.500 0.039 0.000 0.712 120 K HN 0.548 nan 8.250 nan 0.000 0.441 121 P HA -0.044 nan 4.420 nan 0.000 0.252 121 P C -0.342 176.973 177.300 0.024 0.000 1.265 121 P CA 0.603 63.716 63.100 0.022 0.000 0.775 121 P CB -0.123 31.578 31.700 0.001 0.000 1.128 122 D N 0.799 121.231 120.400 0.053 0.000 2.943 122 D HA 0.271 4.911 4.640 -0.001 0.000 0.249 122 D C 0.207 176.568 176.300 0.102 0.000 1.231 122 D CA -0.408 53.636 54.000 0.074 0.000 0.979 122 D CB -0.160 40.697 40.800 0.095 0.000 1.053 122 D HN 0.016 nan 8.370 nan 0.000 0.504 123 A N 1.979 124.867 122.820 0.112 0.000 2.536 123 A HA 0.072 4.392 4.320 -0.001 0.000 0.234 123 A C 0.707 178.391 177.584 0.168 0.000 1.076 123 A CA -0.020 52.102 52.037 0.142 0.000 0.769 123 A CB 0.244 19.338 19.000 0.156 0.000 1.020 123 A HN 0.611 nan 8.150 nan 0.000 0.508 124 M N 1.690 121.349 119.600 0.099 0.000 2.233 124 M HA 0.408 4.887 4.480 -0.001 0.000 0.350 124 M C -0.552 175.706 176.300 -0.070 0.000 1.176 124 M CA -0.767 54.555 55.300 0.036 0.000 1.150 124 M CB 0.326 32.957 32.600 0.051 0.000 1.530 124 M HN 0.636 nan 8.290 nan 0.000 0.459 125 L N 3.509 124.592 121.223 -0.233 0.000 2.454 125 L HA 0.666 5.006 4.340 -0.001 0.000 0.256 125 L C 0.604 177.405 176.870 -0.115 0.000 1.136 125 L CA -0.559 54.007 54.840 -0.456 0.000 0.804 125 L CB -0.518 41.073 42.059 -0.781 0.000 1.181 125 L HN 0.727 nan 8.230 nan 0.000 0.469 126 G N 0.365 109.237 108.800 0.119 0.000 3.008 126 G HA2 0.419 4.378 3.960 -0.001 0.000 0.272 126 G HA3 0.419 4.378 3.960 -0.001 0.000 0.272 126 G C 0.300 175.198 174.900 -0.003 0.000 0.764 126 G CA 0.033 45.162 45.100 0.049 0.000 2.029 126 G HN 1.037 nan 8.290 nan 0.000 0.587 127 A N 3.335 126.099 122.820 -0.094 0.000 2.655 127 A HA 0.539 4.858 4.320 -0.001 0.000 0.297 127 A C 0.580 178.085 177.584 -0.131 0.000 1.461 127 A CA -0.178 51.799 52.037 -0.100 0.000 1.146 127 A CB 0.079 19.023 19.000 -0.093 0.000 1.108 127 A HN 0.441 nan 8.150 nan 0.000 0.550 128 R N 1.647 122.099 120.500 -0.079 0.000 2.515 128 R HA 0.222 4.562 4.340 -0.001 0.000 0.291 128 R C 0.878 177.164 176.300 -0.024 0.000 1.046 128 R CA -0.652 55.387 56.100 -0.102 0.000 0.914 128 R CB 1.176 31.396 30.300 -0.133 0.000 1.191 128 R HN 0.929 nan 8.270 nan 0.000 0.435 129 R N 1.597 122.078 120.500 -0.032 0.000 2.178 129 R HA -0.247 4.093 4.340 -0.001 0.000 0.257 129 R C 0.296 176.611 176.300 0.025 0.000 1.163 129 R CA 2.449 58.544 56.100 -0.007 0.000 0.981 129 R CB 0.296 30.596 30.300 0.001 0.000 0.878 129 R HN 0.474 nan 8.270 nan 0.000 0.454 130 E N -1.303 118.942 120.200 0.076 0.000 2.478 130 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 130 E C 0.901 177.599 176.600 0.164 0.000 1.046 130 E CA 0.838 57.307 56.400 0.115 0.000 0.870 130 E CB -0.039 29.760 29.700 0.166 0.000 0.818 130 E HN 0.434 nan 8.360 nan 0.000 0.527 131 F N -0.734 119.189 119.950 -0.046 0.000 2.496 131 F HA 0.299 4.825 4.527 -0.001 0.000 0.274 131 F C -0.077 175.653 175.800 -0.118 0.000 0.924 131 F CA -0.517 57.432 58.000 -0.085 0.000 1.147 131 F CB 0.456 39.385 39.000 -0.118 0.000 0.969 131 F HN -0.073 nan 8.300 nan 0.000 0.749 132 L N 3.669 124.727 121.223 -0.276 0.000 2.282 132 L HA 0.282 4.622 4.340 -0.001 0.000 0.287 132 L C -0.262 176.482 176.870 -0.210 0.000 1.075 132 L CA -0.277 54.345 54.840 -0.364 0.000 0.839 132 L CB -0.698 41.232 42.059 -0.215 0.000 1.219 132 L HN 0.324 nan 8.230 nan 0.000 0.434 133 D N 4.048 124.314 120.400 -0.223 0.000 2.564 133 D HA 0.426 5.066 4.640 -0.001 0.000 0.273 133 D C -2.194 174.043 176.300 -0.104 0.000 1.192 133 D CA -1.781 52.142 54.000 -0.128 0.000 1.080 133 D CB 0.112 40.845 40.800 -0.112 0.000 1.160 133 D HN 0.147 nan 8.370 nan 0.000 0.607 134 P HA -0.105 nan 4.420 nan 0.000 0.214 134 P C 1.794 179.068 177.300 -0.043 0.000 1.163 134 P CA 0.983 64.056 63.100 -0.045 0.000 0.883 134 P CB 0.109 31.790 31.700 -0.031 0.000 0.788 135 V N 0.232 120.116 119.914 -0.049 0.000 2.252 135 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 135 V C 2.538 178.605 176.094 -0.045 0.000 1.056 135 V CA 2.361 64.638 62.300 -0.039 0.000 1.022 135 V CB -1.288 30.511 31.823 -0.041 0.000 0.641 135 V HN 0.145 nan 8.190 nan 0.000 0.445 136 E N -0.221 119.914 120.200 -0.109 0.000 2.160 136 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 136 E C 2.042 178.626 176.600 -0.027 0.000 0.991 136 E CA 1.374 57.688 56.400 -0.143 0.000 0.810 136 E CB -0.382 29.055 29.700 -0.439 0.000 0.742 136 E HN 0.437 nan 8.360 nan 0.000 0.466 137 M N -0.391 119.187 119.600 -0.038 0.000 2.296 137 M HA -0.007 4.472 4.480 -0.001 0.000 0.265 137 M C 1.758 178.116 176.300 0.096 0.000 1.064 137 M CA 1.688 57.009 55.300 0.035 0.000 1.109 137 M CB -0.379 32.213 32.600 -0.014 0.000 1.396 137 M HN 0.233 nan 8.290 nan 0.000 0.430 138 A N 0.123 122.980 122.820 0.061 0.000 2.030 138 A HA 0.038 4.358 4.320 -0.001 0.000 0.215 138 A C 1.884 179.513 177.584 0.076 0.000 1.164 138 A CA 0.347 52.421 52.037 0.061 0.000 0.697 138 A CB -0.340 18.676 19.000 0.028 0.000 0.827 138 A HN 0.461 nan 8.150 nan 0.000 0.457 139 I N -1.220 119.402 120.570 0.087 0.000 2.252 139 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 139 I C 2.361 178.548 176.117 0.116 0.000 1.102 139 I CA 1.580 62.933 61.300 0.089 0.000 1.385 139 I CB -1.261 36.798 38.000 0.097 0.000 1.064 139 I HN 0.570 nan 8.210 nan 0.000 0.414 140 Y N 2.296 122.623 120.300 0.045 0.000 2.133 140 Y HA -0.249 4.300 4.550 -0.001 0.000 0.287 140 Y C 2.354 178.223 175.900 -0.051 0.000 1.134 140 Y CA 2.138 60.212 58.100 -0.043 0.000 1.133 140 Y CB -0.541 37.863 38.460 -0.094 0.000 0.987 140 Y HN 0.183 nan 8.280 nan 0.000 0.502 141 N N -0.001 118.819 118.700 0.200 0.000 2.272 141 N HA -0.197 4.543 4.740 -0.001 0.000 0.185 141 N C 1.762 177.256 175.510 -0.026 0.000 1.014 141 N CA 1.072 54.175 53.050 0.088 0.000 0.870 141 N CB -0.276 38.286 38.487 0.125 0.000 0.975 141 N HN 0.521 nan 8.380 nan 0.000 0.433 142 A N 0.350 123.155 122.820 -0.025 0.000 1.968 142 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 142 A C 1.685 179.215 177.584 -0.091 0.000 1.169 142 A CA 1.188 53.203 52.037 -0.035 0.000 0.638 142 A CB -0.068 18.926 19.000 -0.010 0.000 0.812 142 A HN 0.140 nan 8.150 nan 0.000 0.446 143 D N -0.432 119.871 120.400 -0.161 0.000 2.137 143 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 143 D C 1.877 178.016 176.300 -0.268 0.000 0.970 143 D CA 1.035 54.910 54.000 -0.208 0.000 0.837 143 D CB -0.231 40.416 40.800 -0.255 0.000 0.981 143 D HN 0.328 nan 8.370 nan 0.000 0.475 144 L N 0.795 121.788 121.223 -0.384 0.000 2.046 144 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 144 L C 2.279 179.015 176.870 -0.222 0.000 1.077 144 L CA 1.445 56.084 54.840 -0.335 0.000 0.747 144 L CB -0.570 41.275 42.059 -0.356 0.000 0.896 144 L HN -0.028 nan 8.230 nan 0.000 0.432 145 M N -0.935 118.577 119.600 -0.147 0.000 2.117 145 M HA -0.251 4.229 4.480 -0.001 0.000 0.262 145 M C 2.244 178.442 176.300 -0.169 0.000 1.065 145 M CA 2.038 57.278 55.300 -0.099 0.000 1.114 145 M CB -0.133 32.477 32.600 0.017 0.000 1.361 145 M HN 0.207 nan 8.290 nan 0.000 0.408 146 K N -0.114 120.208 120.400 -0.130 0.000 2.026 146 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 146 K C 1.691 178.203 176.600 -0.146 0.000 1.048 146 K CA 1.874 58.096 56.287 -0.109 0.000 0.929 146 K CB -0.980 31.472 32.500 -0.079 0.000 0.713 146 K HN 0.321 nan 8.250 nan 0.000 0.439 147 V N 0.514 120.323 119.914 -0.174 0.000 2.358 147 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 147 V C 2.018 177.973 176.094 -0.231 0.000 1.047 147 V CA 1.672 63.873 62.300 -0.164 0.000 1.035 147 V CB -0.231 31.499 31.823 -0.155 0.000 0.658 147 V HN 0.393 nan 8.190 nan 0.000 0.452 148 L N -0.002 120.988 121.223 -0.389 0.000 2.083 148 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 148 L C 2.721 179.104 176.870 -0.811 0.000 1.083 148 L CA 1.534 55.979 54.840 -0.658 0.000 0.752 148 L CB -0.794 40.643 42.059 -1.037 0.000 0.899 148 L HN 0.474 nan 8.230 nan 0.000 0.433 149 A N -0.045 122.370 122.820 -0.675 0.000 1.835 149 A HA -0.007 4.313 4.320 -0.001 0.000 0.213 149 A C 2.471 180.002 177.584 -0.089 0.000 1.210 149 A CA 1.195 53.053 52.037 -0.297 0.000 0.605 149 A CB -0.843 18.111 19.000 -0.076 0.000 0.860 149 A HN 0.315 nan 8.150 nan 0.000 0.447 150 A N -0.191 122.601 122.820 -0.048 0.000 2.070 150 A HA -0.067 4.253 4.320 -0.001 0.000 0.220 150 A C 2.187 179.882 177.584 0.186 0.000 1.159 150 A CA 2.299 54.372 52.037 0.061 0.000 0.656 150 A CB -1.229 17.799 19.000 0.046 0.000 0.800 150 A HN 0.779 nan 8.150 nan 0.000 0.453 151 T N -4.567 110.051 114.554 0.107 0.000 3.113 151 T HA 0.380 4.730 4.350 -0.001 0.000 0.256 151 T C 1.413 176.228 174.700 0.192 0.000 1.131 151 T CA 1.057 63.294 62.100 0.228 0.000 1.074 151 T CB -0.003 68.910 68.868 0.075 0.000 0.944 151 T HN 1.644 nan 8.240 nan 0.000 0.516 152 G N 0.376 109.199 108.800 0.039 0.000 2.157 152 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.248 152 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.248 152 G C 0.826 175.735 174.900 0.015 0.000 0.979 152 G CA 0.178 45.257 45.100 -0.036 0.000 0.650 152 G HN 0.478 nan 8.290 nan 0.000 0.529 153 V N 0.289 120.206 119.914 0.006 0.000 2.295 153 V HA -0.079 4.041 4.120 -0.001 0.000 0.246 153 V C 2.427 178.639 176.094 0.198 0.000 1.049 153 V CA 2.401 64.733 62.300 0.053 0.000 1.024 153 V CB -0.656 31.158 31.823 -0.016 0.000 0.648 153 V HN 0.538 nan 8.190 nan 0.000 0.447 154 F N -0.165 119.796 119.950 0.018 0.000 2.269 154 F HA -0.235 4.292 4.527 -0.001 0.000 0.301 154 F C 2.675 178.487 175.800 0.019 0.000 1.082 154 F CA 1.273 59.281 58.000 0.014 0.000 1.360 154 F CB -0.099 38.899 39.000 -0.003 0.000 1.041 154 F HN 0.097 nan 8.300 nan 0.000 0.512 155 R N 0.775 121.391 120.500 0.194 0.000 2.092 155 R HA -0.122 4.217 4.340 -0.001 0.000 0.231 155 R C 1.880 178.236 176.300 0.094 0.000 1.119 155 R CA 1.202 57.359 56.100 0.096 0.000 0.970 155 R CB -0.587 29.726 30.300 0.020 0.000 0.864 155 R HN 0.079 nan 8.270 nan 0.000 0.440 156 V N -0.278 119.700 119.914 0.107 0.000 2.295 156 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 156 V C 2.265 178.440 176.094 0.136 0.000 1.049 156 V CA 1.833 64.193 62.300 0.099 0.000 1.024 156 V CB -0.500 31.381 31.823 0.097 0.000 0.648 156 V HN 0.181 nan 8.190 nan 0.000 0.447 157 V N 0.108 120.134 119.914 0.188 0.000 2.358 157 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 157 V C 2.541 178.807 176.094 0.287 0.000 1.047 157 V CA 2.224 64.678 62.300 0.256 0.000 1.035 157 V CB -0.744 31.210 31.823 0.217 0.000 0.658 157 V HN 0.627 nan 8.190 nan 0.000 0.452 158 Q N 0.541 120.443 119.800 0.170 0.000 2.002 158 Q HA -0.293 4.047 4.340 -0.001 0.000 0.204 158 Q C 2.233 178.357 176.000 0.206 0.000 0.988 158 Q CA 2.369 58.271 55.803 0.165 0.000 0.843 158 Q CB -0.291 28.512 28.738 0.109 0.000 0.908 158 Q HN 0.719 nan 8.270 nan 0.000 0.420 159 E N 0.059 120.341 120.200 0.138 0.000 2.070 159 E HA -0.245 4.105 4.350 -0.001 0.000 0.197 159 E C 1.970 178.635 176.600 0.110 0.000 1.004 159 E CA 1.198 57.659 56.400 0.103 0.000 0.805 159 E CB -0.197 29.538 29.700 0.058 0.000 0.744 159 E HN 0.509 nan 8.360 nan 0.000 0.451 160 A N 0.985 123.869 122.820 0.108 0.000 1.852 160 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 160 A C 1.926 179.494 177.584 -0.028 0.000 1.215 160 A CA 1.862 53.903 52.037 0.006 0.000 0.641 160 A CB -1.210 17.774 19.000 -0.027 0.000 0.838 160 A HN 0.262 nan 8.150 nan 0.000 0.450 161 F N 0.219 120.182 119.950 0.022 0.000 2.408 161 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 161 F C 1.909 177.789 175.800 0.132 0.000 1.090 161 F CA 1.435 59.463 58.000 0.046 0.000 1.427 161 F CB -0.331 38.739 39.000 0.117 0.000 1.070 161 F HN 0.223 nan 8.300 nan 0.000 0.549 162 D N -0.442 120.132 120.400 0.291 0.000 2.183 162 D HA -0.106 4.534 4.640 -0.001 0.000 0.205 162 D C 2.275 178.675 176.300 0.167 0.000 0.962 162 D CA 0.729 54.883 54.000 0.258 0.000 0.849 162 D CB -0.170 40.783 40.800 0.254 0.000 0.978 162 D HN 0.094 nan 8.370 nan 0.000 0.488 163 E N 0.298 120.557 120.200 0.098 0.000 2.208 163 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 163 E C 1.998 178.618 176.600 0.034 0.000 0.988 163 E CA 0.156 56.586 56.400 0.050 0.000 0.828 163 E CB -0.003 29.703 29.700 0.010 0.000 0.763 163 E HN 0.202 nan 8.360 nan 0.000 0.478 164 L N 0.566 121.791 121.223 0.004 0.000 2.109 164 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 164 L C 2.201 179.170 176.870 0.164 0.000 1.086 164 L CA 1.091 55.908 54.840 -0.038 0.000 0.760 164 L CB -0.316 41.553 42.059 -0.316 0.000 0.910 164 L HN 0.057 nan 8.230 nan 0.000 0.437 165 I N -0.447 120.288 120.570 0.274 0.000 2.454 165 I HA -0.215 3.954 4.170 -0.001 0.000 0.254 165 I C 2.158 178.394 176.117 0.198 0.000 1.156 165 I CA 0.748 62.256 61.300 0.348 0.000 1.433 165 I CB -0.218 37.991 38.000 0.349 0.000 1.082 165 I HN 0.342 nan 8.210 nan 0.000 0.432 166 E N 0.937 121.222 120.200 0.142 0.000 2.072 166 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 166 E C 2.000 178.646 176.600 0.076 0.000 0.982 166 E CA 1.000 57.456 56.400 0.092 0.000 0.803 166 E CB -0.182 29.561 29.700 0.072 0.000 0.755 166 E HN 0.449 nan 8.360 nan 0.000 0.453 167 K N 0.501 120.947 120.400 0.075 0.000 2.439 167 K HA 0.079 4.399 4.320 -0.001 0.000 0.197 167 K C 1.815 178.464 176.600 0.082 0.000 1.041 167 K CA 0.666 56.988 56.287 0.058 0.000 0.970 167 K CB 0.149 32.669 32.500 0.034 0.000 0.773 167 K HN -0.000 nan 8.250 nan 0.000 0.479 168 A N 1.302 124.202 122.820 0.133 0.000 2.072 168 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 168 A C 1.602 179.228 177.584 0.070 0.000 1.156 168 A CA 0.814 52.941 52.037 0.150 0.000 0.701 168 A CB 0.048 19.215 19.000 0.278 0.000 0.816 168 A HN 0.115 nan 8.150 nan 0.000 0.458 169 K N 0.030 120.465 120.400 0.059 0.000 2.459 169 K HA 0.022 4.342 4.320 -0.001 0.000 0.193 169 K C 0.528 177.139 176.600 0.018 0.000 1.030 169 K CA 0.512 56.814 56.287 0.025 0.000 1.026 169 K CB 0.214 32.730 32.500 0.026 0.000 0.809 169 K HN 0.304 nan 8.250 nan 0.000 0.504 170 E N 0.843 121.060 120.200 0.027 0.000 2.465 170 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 170 E C -0.343 176.266 176.600 0.015 0.000 1.053 170 E CA 0.210 56.621 56.400 0.019 0.000 0.869 170 E CB -0.001 29.712 29.700 0.021 0.000 0.977 170 E HN 0.132 nan 8.360 nan 0.000 0.483 171 D N 2.023 122.433 120.400 0.017 0.000 2.701 171 D HA -0.233 4.406 4.640 -0.001 0.000 0.235 171 D C -0.338 175.972 176.300 0.017 0.000 1.155 171 D CA 0.963 54.971 54.000 0.013 0.000 0.649 171 D CB -0.961 39.839 40.800 0.000 0.000 1.050 171 D HN 0.389 nan 8.370 nan 0.000 0.425 172 E N 0.697 120.914 120.200 0.028 0.000 3.352 172 E HA 0.152 4.502 4.350 -0.001 0.000 0.254 172 E C -0.520 176.099 176.600 0.032 0.000 1.229 172 E CA -0.574 55.840 56.400 0.023 0.000 0.949 172 E CB 0.060 29.769 29.700 0.014 0.000 1.373 172 E HN 0.063 nan 8.360 nan 0.000 0.392 173 I N 3.759 124.355 120.570 0.045 0.000 2.317 173 I HA 0.129 4.299 4.170 -0.001 0.000 0.286 173 I C 0.487 176.620 176.117 0.026 0.000 1.119 173 I CA -0.080 61.253 61.300 0.054 0.000 1.228 173 I CB -0.159 37.911 38.000 0.117 0.000 1.476 173 I HN 0.300 nan 8.210 nan 0.000 0.514 174 S N 3.673 119.376 115.700 0.004 0.000 2.693 174 S HA 0.368 4.838 4.470 -0.001 0.000 0.276 174 S C 0.951 175.536 174.600 -0.024 0.000 1.192 174 S CA -0.725 57.470 58.200 -0.008 0.000 0.994 174 S CB 1.677 64.870 63.200 -0.011 0.000 1.012 174 S HN 0.509 nan 8.310 nan 0.000 0.550 175 E N 0.557 120.741 120.200 -0.027 0.000 2.338 175 E HA -0.093 4.257 4.350 -0.001 0.000 0.197 175 E C 0.938 177.503 176.600 -0.059 0.000 1.007 175 E CA 0.446 56.820 56.400 -0.043 0.000 0.849 175 E CB -0.219 29.462 29.700 -0.031 0.000 0.774 175 E HN 0.503 nan 8.360 nan 0.000 0.506 176 N N 1.042 119.714 118.700 -0.048 0.000 2.457 176 N HA -0.084 4.656 4.740 -0.001 0.000 0.180 176 N C 0.760 176.230 175.510 -0.067 0.000 1.050 176 N CA 0.777 53.796 53.050 -0.052 0.000 0.906 176 N CB 0.142 38.607 38.487 -0.036 0.000 0.968 176 N HN 0.132 nan 8.380 nan 0.000 0.445 177 D N 0.283 120.643 120.400 -0.067 0.000 2.350 177 D HA 0.122 4.762 4.640 -0.001 0.000 0.213 177 D C 0.523 176.744 176.300 -0.131 0.000 1.031 177 D CA 0.066 54.018 54.000 -0.080 0.000 0.861 177 D CB 0.535 41.305 40.800 -0.051 0.000 0.926 177 D HN 0.178 nan 8.370 nan 0.000 0.520 178 L N 2.595 123.729 121.223 -0.147 0.000 2.371 178 L HA 0.241 4.581 4.340 -0.001 0.000 0.272 178 L C -1.887 174.830 176.870 -0.256 0.000 1.124 178 L CA -1.580 53.133 54.840 -0.213 0.000 0.816 178 L CB 0.710 42.661 42.059 -0.181 0.000 1.129 178 L HN -0.158 nan 8.230 nan 0.000 0.448 179 P HA 0.114 nan 4.420 nan 0.000 0.276 179 P C -1.278 175.732 177.300 -0.484 0.000 1.230 179 P CA -0.338 62.560 63.100 -0.336 0.000 0.776 179 P CB 0.712 32.197 31.700 -0.359 0.000 0.888 180 K N 3.186 123.305 120.400 -0.469 0.000 2.954 180 K HA 0.398 4.717 4.320 -0.001 0.000 0.171 180 K C -0.408 176.074 176.600 -0.196 0.000 1.079 180 K CA -0.282 55.524 56.287 -0.802 0.000 0.908 180 K CB 0.663 32.845 32.500 -0.531 0.000 1.142 180 K HN 0.410 nan 8.250 nan 0.000 0.613 181 L N 1.243 122.451 121.223 -0.025 0.000 2.325 181 L HA 0.568 4.908 4.340 -0.001 0.000 0.278 181 L C -0.583 176.434 176.870 0.245 0.000 1.023 181 L CA -1.270 53.646 54.840 0.125 0.000 0.811 181 L CB 2.028 44.119 42.059 0.054 0.000 1.249 181 L HN 0.003 nan 8.230 nan 0.000 0.431 182 V N 4.464 124.479 119.914 0.168 0.000 2.482 182 V HA 0.420 4.540 4.120 -0.001 0.000 0.295 182 V C -0.311 175.838 176.094 0.092 0.000 1.026 182 V CA -0.520 61.855 62.300 0.126 0.000 0.856 182 V CB 1.913 33.793 31.823 0.095 0.000 1.001 182 V HN 0.401 nan 8.190 nan 0.000 0.424 183 I N 5.230 125.853 120.570 0.089 0.000 2.377 183 I HA 0.694 4.864 4.170 -0.001 0.000 0.293 183 I C -0.281 175.872 176.117 0.060 0.000 0.987 183 I CA -0.204 61.142 61.300 0.076 0.000 1.185 183 I CB 1.605 39.660 38.000 0.091 0.000 1.341 183 I HN 0.885 nan 8.210 nan 0.000 0.455 184 D N 4.735 125.165 120.400 0.049 0.000 2.759 184 D HA 0.226 4.866 4.640 -0.001 0.000 0.321 184 D C 0.788 177.109 176.300 0.034 0.000 1.267 184 D CA -0.770 53.253 54.000 0.038 0.000 0.933 184 D CB 0.947 41.767 40.800 0.034 0.000 1.431 184 D HN 0.246 nan 8.370 nan 0.000 0.504 185 R N -0.142 120.374 120.500 0.026 0.000 2.140 185 R HA -0.205 4.135 4.340 -0.001 0.000 0.250 185 R C 0.523 176.841 176.300 0.030 0.000 1.150 185 R CA 1.684 57.799 56.100 0.024 0.000 0.966 185 R CB -0.701 29.608 30.300 0.015 0.000 0.869 185 R HN 0.492 nan 8.270 nan 0.000 0.445 186 N N -0.041 118.676 118.700 0.028 0.000 2.515 186 N HA -0.055 4.685 4.740 -0.001 0.000 0.185 186 N C 1.204 176.734 175.510 0.033 0.000 1.109 186 N CA 1.015 54.081 53.050 0.028 0.000 0.903 186 N CB -0.094 38.406 38.487 0.023 0.000 0.969 186 N HN 0.286 nan 8.380 nan 0.000 0.450 187 T N 1.408 115.985 114.554 0.039 0.000 2.759 187 T HA -0.030 4.320 4.350 -0.001 0.000 0.269 187 T C 1.981 176.707 174.700 0.043 0.000 1.042 187 T CA 0.601 62.726 62.100 0.041 0.000 1.140 187 T CB -0.092 68.805 68.868 0.048 0.000 0.864 187 T HN 0.223 nan 8.240 nan 0.000 0.455 188 L N 0.474 121.730 121.223 0.055 0.000 2.353 188 L HA -0.007 4.332 4.340 -0.001 0.000 0.220 188 L C 2.082 178.988 176.870 0.060 0.000 1.133 188 L CA 0.741 55.626 54.840 0.075 0.000 0.798 188 L CB -0.526 41.605 42.059 0.120 0.000 0.922 188 L HN 0.300 nan 8.230 nan 0.000 0.445 189 L N -0.801 120.446 121.223 0.041 0.000 2.395 189 L HA -0.068 4.272 4.340 -0.001 0.000 0.218 189 L C 2.206 179.089 176.870 0.022 0.000 1.130 189 L CA 0.529 55.386 54.840 0.028 0.000 0.826 189 L CB -0.195 41.875 42.059 0.020 0.000 0.941 189 L HN 0.295 nan 8.230 nan 0.000 0.451 190 E N -0.347 119.866 120.200 0.023 0.000 2.400 190 E HA 0.069 4.419 4.350 -0.001 0.000 0.195 190 E C 0.743 177.351 176.600 0.012 0.000 1.012 190 E CA 0.030 56.439 56.400 0.016 0.000 0.875 190 E CB 0.409 30.118 29.700 0.016 0.000 0.859 190 E HN 0.340 nan 8.360 nan 0.000 0.498 191 R N 0.966 121.476 120.500 0.016 0.000 2.571 191 R HA 0.228 4.568 4.340 -0.001 0.000 0.259 191 R C 0.607 176.908 176.300 0.001 0.000 1.226 191 R CA -0.008 56.093 56.100 0.003 0.000 1.157 191 R CB 0.465 30.764 30.300 -0.002 0.000 1.220 191 R HN -0.016 nan 8.270 nan 0.000 0.605 192 E N -0.459 119.727 120.200 -0.023 0.000 2.846 192 E HA 0.023 4.373 4.350 -0.001 0.000 0.211 192 E C 0.527 177.083 176.600 -0.073 0.000 0.975 192 E CA 0.002 56.389 56.400 -0.023 0.000 1.211 192 E CB 0.285 29.972 29.700 -0.022 0.000 1.052 192 E HN 0.512 nan 8.360 nan 0.000 0.487 193 E N -0.127 119.987 120.200 -0.143 0.000 2.086 193 E HA -0.164 4.186 4.350 -0.001 0.000 0.205 193 E C -0.355 175.919 176.600 -0.542 0.000 1.027 193 E CA 1.393 57.560 56.400 -0.389 0.000 0.830 193 E CB 0.014 29.398 29.700 -0.527 0.000 0.751 193 E HN 0.172 nan 8.360 nan 0.000 0.456 194 F N -0.252 119.696 119.950 -0.002 0.000 2.458 194 F HA 0.340 4.867 4.527 -0.000 0.000 0.330 194 F C 1.467 177.264 175.800 -0.006 0.000 1.082 194 F CA -0.589 57.410 58.000 -0.002 0.000 0.995 194 F CB 1.408 40.404 39.000 -0.006 0.000 1.170 194 F HN -0.077 nan 8.300 nan 0.000 0.478 195 E N 1.104 121.419 120.200 0.192 0.000 2.166 195 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 195 E C -0.042 176.615 176.600 0.094 0.000 0.967 195 E CA 0.222 56.685 56.400 0.105 0.000 0.840 195 E CB 0.179 29.925 29.700 0.078 0.000 0.795 195 E HN 0.691 nan 8.360 nan 0.000 0.470 196 N N 1.721 120.492 118.700 0.118 0.000 2.444 196 N HA 0.041 4.781 4.740 -0.001 0.000 0.271 196 N C -1.592 173.918 175.510 0.000 0.000 1.069 196 N CA -1.216 51.874 53.050 0.067 0.000 0.965 196 N CB 1.520 40.059 38.487 0.087 0.000 1.092 196 N HN -0.133 nan 8.380 nan 0.000 0.476 197 P HA -0.172 nan 4.420 nan 0.000 0.219 197 P C 0.301 177.358 177.300 -0.405 0.000 1.146 197 P CA 1.463 64.394 63.100 -0.281 0.000 0.808 197 P CB 0.011 31.461 31.700 -0.416 0.000 0.779 198 Y N 0.221 120.486 120.300 -0.059 0.000 2.420 198 Y HA 0.187 4.737 4.550 -0.001 0.000 0.292 198 Y C 2.840 178.639 175.900 -0.169 0.000 1.119 198 Y CA 0.714 58.760 58.100 -0.090 0.000 1.229 198 Y CB -1.283 37.138 38.460 -0.066 0.000 1.026 198 Y HN -0.047 nan 8.280 nan 0.000 0.554 199 A N -0.093 122.657 122.820 -0.117 0.000 1.930 199 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 199 A C 2.290 179.408 177.584 -0.777 0.000 1.175 199 A CA 1.619 53.424 52.037 -0.387 0.000 0.627 199 A CB -0.616 18.181 19.000 -0.339 0.000 0.815 199 A HN 0.489 nan 8.150 nan 0.000 0.443 200 M N -0.511 118.767 119.600 -0.536 0.000 2.156 200 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 200 M C 1.892 178.067 176.300 -0.208 0.000 1.067 200 M CA 1.501 56.582 55.300 -0.365 0.000 1.131 200 M CB -0.116 32.495 32.600 0.018 0.000 1.368 200 M HN 0.200 nan 8.290 nan 0.000 0.416 201 V N 1.168 120.987 119.914 -0.157 0.000 2.332 201 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 201 V C 2.177 178.223 176.094 -0.079 0.000 1.055 201 V CA 1.915 64.164 62.300 -0.086 0.000 1.038 201 V CB -0.777 31.016 31.823 -0.051 0.000 0.651 201 V HN 0.495 nan 8.190 nan 0.000 0.450 202 K N 0.085 120.415 120.400 -0.115 0.000 2.057 202 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 202 K C 2.326 178.847 176.600 -0.131 0.000 1.050 202 K CA 1.383 57.605 56.287 -0.108 0.000 0.935 202 K CB -0.400 32.027 32.500 -0.122 0.000 0.715 202 K HN 0.474 nan 8.250 nan 0.000 0.439 203 A N 1.353 124.043 122.820 -0.217 0.000 1.902 203 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 203 A C 2.149 179.705 177.584 -0.046 0.000 1.181 203 A CA 1.511 53.465 52.037 -0.139 0.000 0.623 203 A CB -0.466 18.433 19.000 -0.169 0.000 0.818 203 A HN 0.177 nan 8.150 nan 0.000 0.443 204 M N -0.529 119.046 119.600 -0.042 0.000 2.080 204 M HA -0.179 4.301 4.480 -0.001 0.000 0.260 204 M C 2.551 178.841 176.300 -0.018 0.000 1.068 204 M CA 1.562 56.855 55.300 -0.011 0.000 1.109 204 M CB -0.430 32.163 32.600 -0.010 0.000 1.342 204 M HN 0.488 nan 8.290 nan 0.000 0.405 205 A N 0.319 123.121 122.820 -0.030 0.000 1.883 205 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 205 A C 2.357 179.924 177.584 -0.028 0.000 1.186 205 A CA 2.028 54.051 52.037 -0.025 0.000 0.624 205 A CB -1.061 17.923 19.000 -0.027 0.000 0.822 205 A HN 0.517 nan 8.150 nan 0.000 0.444 206 A N -0.483 122.313 122.820 -0.040 0.000 1.933 206 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 206 A C 2.177 179.738 177.584 -0.038 0.000 1.175 206 A CA 1.532 53.543 52.037 -0.044 0.000 0.628 206 A CB -0.538 18.429 19.000 -0.056 0.000 0.814 206 A HN 0.485 nan 8.150 nan 0.000 0.444 207 L N -1.258 119.950 121.223 -0.026 0.000 2.072 207 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 207 L C 2.635 179.500 176.870 -0.009 0.000 1.079 207 L CA 1.552 56.381 54.840 -0.017 0.000 0.752 207 L CB -0.443 41.616 42.059 0.000 0.000 0.906 207 L HN 0.441 nan 8.230 nan 0.000 0.436 208 E N 1.055 121.252 120.200 -0.005 0.000 2.058 208 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 208 E C 2.062 178.662 176.600 -0.000 0.000 0.997 208 E CA 1.544 57.944 56.400 0.001 0.000 0.801 208 E CB -0.198 29.502 29.700 0.000 0.000 0.746 208 E HN 0.392 nan 8.360 nan 0.000 0.450 209 I N 0.227 120.793 120.570 -0.008 0.000 2.179 209 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 209 I C 2.378 178.492 176.117 -0.005 0.000 1.088 209 I CA 1.108 62.403 61.300 -0.007 0.000 1.357 209 I CB -0.425 37.565 38.000 -0.016 0.000 1.051 209 I HN 0.203 nan 8.210 nan 0.000 0.409 210 A N 0.122 122.931 122.820 -0.019 0.000 1.933 210 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 210 A C 2.296 179.887 177.584 0.012 0.000 1.175 210 A CA 1.823 53.848 52.037 -0.021 0.000 0.628 210 A CB -0.594 18.374 19.000 -0.053 0.000 0.814 210 A HN 0.484 nan 8.150 nan 0.000 0.444 211 E N 0.067 120.275 120.200 0.012 0.000 2.106 211 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 211 E C 1.479 178.097 176.600 0.031 0.000 0.984 211 E CA 1.289 57.703 56.400 0.025 0.000 0.806 211 E CB -0.088 29.624 29.700 0.020 0.000 0.750 211 E HN 0.600 nan 8.360 nan 0.000 0.458 212 N N 0.155 118.870 118.700 0.024 0.000 2.331 212 N HA -0.115 4.625 4.740 -0.001 0.000 0.180 212 N C 1.806 177.338 175.510 0.037 0.000 1.019 212 N CA 0.666 53.732 53.050 0.027 0.000 0.881 212 N CB -0.241 38.257 38.487 0.019 0.000 0.972 212 N HN 0.051 nan 8.380 nan 0.000 0.435 213 V N 1.741 121.682 119.914 0.045 0.000 2.380 213 V HA -0.256 3.863 4.120 -0.001 0.000 0.251 213 V C 2.427 178.564 176.094 0.073 0.000 1.063 213 V CA 1.807 64.149 62.300 0.069 0.000 1.055 213 V CB -0.967 30.916 31.823 0.100 0.000 0.657 213 V HN 0.318 nan 8.190 nan 0.000 0.455 214 A N 0.450 123.311 122.820 0.068 0.000 1.908 214 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 214 A C 1.910 179.525 177.584 0.052 0.000 1.181 214 A CA 2.084 54.160 52.037 0.065 0.000 0.627 214 A CB -0.629 18.410 19.000 0.066 0.000 0.818 214 A HN 0.606 nan 8.150 nan 0.000 0.445 215 D N -0.115 120.312 120.400 0.046 0.000 2.178 215 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 215 D C 1.897 178.215 176.300 0.030 0.000 0.980 215 D CA 1.310 55.334 54.000 0.041 0.000 0.842 215 D CB -0.607 40.214 40.800 0.035 0.000 0.948 215 D HN 0.300 nan 8.370 nan 0.000 0.472 216 V N 0.574 120.503 119.914 0.026 0.000 2.323 216 V HA -0.160 3.959 4.120 -0.001 0.000 0.244 216 V C 2.474 178.562 176.094 -0.010 0.000 1.041 216 V CA 1.482 63.790 62.300 0.013 0.000 1.025 216 V CB -0.594 31.242 31.823 0.023 0.000 0.656 216 V HN 0.133 nan 8.190 nan 0.000 0.451 217 S N 0.041 115.737 115.700 -0.006 0.000 2.368 217 S HA -0.150 4.320 4.470 -0.001 0.000 0.225 217 S C 2.047 176.562 174.600 -0.142 0.000 1.030 217 S CA 1.430 59.595 58.200 -0.058 0.000 0.999 217 S CB -0.174 63.005 63.200 -0.034 0.000 0.844 217 S HN 0.360 nan 8.310 nan 0.000 0.459 218 V N 1.664 121.542 119.914 -0.060 0.000 2.295 218 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 218 V C 2.453 178.522 176.094 -0.042 0.000 1.049 218 V CA 1.879 64.169 62.300 -0.016 0.000 1.024 218 V CB -0.584 31.321 31.823 0.137 0.000 0.648 218 V HN 0.505 nan 8.190 nan 0.000 0.447 219 E N 0.160 120.357 120.200 -0.006 0.000 2.033 219 E HA -0.235 4.115 4.350 -0.001 0.000 0.199 219 E C 2.285 178.863 176.600 -0.037 0.000 1.011 219 E CA 1.668 58.073 56.400 0.008 0.000 0.815 219 E CB -0.556 29.152 29.700 0.014 0.000 0.755 219 E HN 0.578 nan 8.360 nan 0.000 0.451 220 G N 0.152 108.906 108.800 -0.077 0.000 2.440 220 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 220 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 220 G C 1.713 176.466 174.900 -0.245 0.000 1.154 220 G CA 1.076 46.122 45.100 -0.089 0.000 0.767 220 G HN 0.393 nan 8.290 nan 0.000 0.552 221 C N -0.447 118.598 119.300 -0.425 0.000 2.486 221 C HA 0.238 4.698 4.460 -0.001 0.000 0.279 221 C C 2.275 176.895 174.990 -0.616 0.000 1.302 221 C CA 0.284 58.877 59.018 -0.708 0.000 1.720 221 C CB -0.904 26.140 27.740 -1.160 0.000 2.030 221 C HN 0.383 nan 8.230 nan 0.000 0.490 222 F N -0.608 119.308 119.950 -0.056 0.000 2.680 222 F HA 0.214 4.741 4.527 -0.001 0.000 0.290 222 F C 1.963 177.756 175.800 -0.011 0.000 1.114 222 F CA 0.316 58.295 58.000 -0.035 0.000 1.333 222 F CB -0.896 38.091 39.000 -0.021 0.000 1.091 222 F HN -0.054 nan 8.300 nan 0.000 0.606 223 V N -1.019 118.982 119.914 0.144 0.000 2.484 223 V HA 0.004 4.123 4.120 -0.001 0.000 0.236 223 V C 0.603 176.753 176.094 0.093 0.000 1.062 223 V CA 0.443 62.808 62.300 0.108 0.000 1.081 223 V CB -0.342 31.533 31.823 0.087 0.000 0.751 223 V HN -0.005 nan 8.190 nan 0.000 0.484 224 E N 0.886 121.141 120.200 0.091 0.000 2.415 224 E HA 0.004 4.354 4.350 -0.001 0.000 0.263 224 E C 0.749 177.483 176.600 0.224 0.000 0.995 224 E CA 0.301 56.780 56.400 0.131 0.000 0.915 224 E CB 0.746 30.531 29.700 0.142 0.000 0.951 224 E HN 0.236 nan 8.360 nan 0.000 0.449 225 Q N 2.214 122.131 119.800 0.194 0.000 2.378 225 Q HA 0.068 4.407 4.340 -0.001 0.000 0.216 225 Q C -0.374 175.750 176.000 0.207 0.000 0.892 225 Q CA 0.145 56.090 55.803 0.237 0.000 0.931 225 Q CB 0.280 29.094 28.738 0.128 0.000 1.086 225 Q HN 0.542 nan 8.270 nan 0.000 0.528 226 D N 1.758 122.180 120.400 0.038 0.000 2.348 226 D HA 0.002 4.642 4.640 -0.001 0.000 0.253 226 D C 0.981 176.906 176.300 -0.625 0.000 1.161 226 D CA 0.176 54.076 54.000 -0.167 0.000 0.876 226 D CB 1.043 41.774 40.800 -0.114 0.000 1.160 226 D HN -0.127 nan 8.370 nan 0.000 0.459 227 K N 3.188 123.134 120.400 -0.757 0.000 2.032 227 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 227 K C 1.212 177.376 176.600 -0.727 0.000 1.048 227 K CA 1.153 56.734 56.287 -1.177 0.000 0.927 227 K CB 0.168 32.392 32.500 -0.459 0.000 0.712 227 K HN 0.547 nan 8.250 nan 0.000 0.441 228 E N -0.232 119.737 120.200 -0.384 0.000 2.265 228 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 228 E C 2.030 178.510 176.600 -0.201 0.000 0.996 228 E CA 0.943 57.206 56.400 -0.228 0.000 0.832 228 E CB 0.099 29.712 29.700 -0.145 0.000 0.756 228 E HN 0.323 nan 8.360 nan 0.000 0.491 229 R N -0.293 120.064 120.500 -0.239 0.000 2.167 229 R HA 0.017 4.356 4.340 -0.001 0.000 0.201 229 R C 2.324 178.588 176.300 -0.060 0.000 1.024 229 R CA 0.614 56.638 56.100 -0.126 0.000 1.053 229 R CB -0.124 30.130 30.300 -0.076 0.000 0.987 229 R HN 0.339 nan 8.270 nan 0.000 0.493 230 Y N -1.142 119.124 120.300 -0.057 0.000 2.457 230 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 230 Y C 1.700 177.534 175.900 -0.111 0.000 1.125 230 Y CA 0.001 58.055 58.100 -0.076 0.000 1.254 230 Y CB -0.232 38.190 38.460 -0.063 0.000 1.012 230 Y HN -0.283 nan 8.280 nan 0.000 0.555 231 V N 1.793 121.851 119.914 0.238 0.000 2.379 231 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 231 V C -0.449 175.569 176.094 -0.127 0.000 1.044 231 V CA 1.463 63.821 62.300 0.096 0.000 1.036 231 V CB -1.461 30.398 31.823 0.060 0.000 0.664 231 V HN 0.287 nan 8.190 nan 0.000 0.453 232 P HA -0.054 nan 4.420 nan 0.000 0.219 232 P C 1.811 179.020 177.300 -0.153 0.000 1.150 232 P CA 1.335 64.352 63.100 -0.139 0.000 0.814 232 P CB 0.033 31.680 31.700 -0.089 0.000 0.787 233 I N -0.541 119.969 120.570 -0.100 0.000 2.202 233 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 233 I C 2.235 178.275 176.117 -0.129 0.000 1.091 233 I CA 1.409 62.661 61.300 -0.081 0.000 1.368 233 I CB -0.772 37.213 38.000 -0.026 0.000 1.058 233 I HN -0.118 nan 8.210 nan 0.000 0.410 234 V N -0.748 119.052 119.914 -0.189 0.000 2.515 234 V HA -0.138 3.982 4.120 -0.001 0.000 0.250 234 V C 2.561 178.369 176.094 -0.475 0.000 1.058 234 V CA 1.516 63.674 62.300 -0.236 0.000 1.064 234 V CB -1.418 30.284 31.823 -0.203 0.000 0.675 234 V HN 0.330 nan 8.190 nan 0.000 0.461 235 A N 1.782 124.094 122.820 -0.847 0.000 1.898 235 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 235 A C 2.615 180.033 177.584 -0.276 0.000 1.181 235 A CA 2.468 53.883 52.037 -1.037 0.000 0.620 235 A CB -1.054 17.434 19.000 -0.853 0.000 0.819 235 A HN 0.922 nan 8.150 nan 0.000 0.442 236 S N 0.148 115.745 115.700 -0.172 0.000 2.419 236 S HA 0.053 4.522 4.470 -0.001 0.000 0.233 236 S C 2.002 176.620 174.600 0.031 0.000 1.016 236 S CA 1.289 59.463 58.200 -0.044 0.000 0.974 236 S CB -0.549 62.625 63.200 -0.044 0.000 0.786 236 S HN 0.887 nan 8.310 nan 0.000 0.492 237 A N 1.085 123.937 122.820 0.053 0.000 1.969 237 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 237 A C 1.966 179.700 177.584 0.250 0.000 1.169 237 A CA 1.553 53.672 52.037 0.136 0.000 0.635 237 A CB -0.953 18.131 19.000 0.141 0.000 0.810 237 A HN 0.663 nan 8.150 nan 0.000 0.445 238 H N -0.369 118.794 119.070 0.156 0.000 2.470 238 H HA 0.066 4.622 4.556 -0.000 0.000 0.289 238 H C 1.881 177.311 175.328 0.169 0.000 1.033 238 H CA 1.190 57.410 56.048 0.286 0.000 1.331 238 H CB 0.208 30.233 29.762 0.438 0.000 1.414 238 H HN 0.425 nan 8.280 nan 0.000 0.545 239 E N 0.030 120.354 120.200 0.207 0.000 2.152 239 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 239 E C 2.034 178.674 176.600 0.066 0.000 0.983 239 E CA 0.669 57.137 56.400 0.114 0.000 0.818 239 E CB -0.069 29.674 29.700 0.071 0.000 0.758 239 E HN 0.546 nan 8.360 nan 0.000 0.467 240 M N -0.208 119.430 119.600 0.063 0.000 2.099 240 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 240 M C 2.372 178.672 176.300 -0.000 0.000 1.067 240 M CA 1.204 56.521 55.300 0.029 0.000 1.124 240 M CB -0.251 32.370 32.600 0.035 0.000 1.353 240 M HN 0.055 nan 8.290 nan 0.000 0.410 241 M N 0.410 120.004 119.600 -0.010 0.000 2.213 241 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 241 M C 2.075 178.307 176.300 -0.114 0.000 1.062 241 M CA 1.766 56.997 55.300 -0.115 0.000 1.105 241 M CB -0.425 32.012 32.600 -0.271 0.000 1.385 241 M HN 0.101 nan 8.290 nan 0.000 0.417 242 R N -0.338 120.135 120.500 -0.045 0.000 2.120 242 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 242 R C 1.765 178.047 176.300 -0.031 0.000 1.123 242 R CA 1.305 57.388 56.100 -0.029 0.000 0.975 242 R CB -0.059 30.256 30.300 0.026 0.000 0.866 242 R HN 0.167 nan 8.270 nan 0.000 0.446 243 K N 0.154 120.540 120.400 -0.023 0.000 2.167 243 K HA 0.080 4.400 4.320 -0.001 0.000 0.203 243 K C 1.922 178.499 176.600 -0.038 0.000 1.052 243 K CA 1.073 57.346 56.287 -0.024 0.000 0.956 243 K CB -0.125 32.367 32.500 -0.013 0.000 0.735 243 K HN 0.275 nan 8.250 nan 0.000 0.451 244 A N 1.518 124.307 122.820 -0.051 0.000 1.902 244 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 244 A C 2.381 179.921 177.584 -0.073 0.000 1.181 244 A CA 2.074 54.073 52.037 -0.063 0.000 0.623 244 A CB -0.547 18.407 19.000 -0.078 0.000 0.818 244 A HN 0.272 nan 8.150 nan 0.000 0.443 245 A N -0.252 122.518 122.820 -0.084 0.000 1.902 245 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 245 A C 1.931 179.481 177.584 -0.056 0.000 1.181 245 A CA 1.620 53.609 52.037 -0.081 0.000 0.623 245 A CB -0.529 18.417 19.000 -0.089 0.000 0.818 245 A HN 0.638 nan 8.150 nan 0.000 0.443 246 E N -0.323 119.849 120.200 -0.045 0.000 2.051 246 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 246 E C 2.006 178.582 176.600 -0.039 0.000 0.991 246 E CA 1.087 57.465 56.400 -0.035 0.000 0.799 246 E CB -0.291 29.393 29.700 -0.028 0.000 0.748 246 E HN 0.602 nan 8.360 nan 0.000 0.449 247 L N 0.549 121.745 121.223 -0.045 0.000 2.012 247 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 247 L C 2.544 179.376 176.870 -0.063 0.000 1.073 247 L CA 1.172 55.981 54.840 -0.052 0.000 0.748 247 L CB -0.368 41.660 42.059 -0.052 0.000 0.891 247 L HN 0.158 nan 8.230 nan 0.000 0.431 248 A N -0.373 122.412 122.820 -0.059 0.000 1.902 248 A HA -0.318 4.002 4.320 -0.001 0.000 0.217 248 A C 1.919 179.485 177.584 -0.031 0.000 1.181 248 A CA 2.182 54.189 52.037 -0.050 0.000 0.623 248 A CB -0.716 18.256 19.000 -0.048 0.000 0.818 248 A HN 0.533 nan 8.150 nan 0.000 0.443 249 D N -0.774 119.609 120.400 -0.029 0.000 2.144 249 D HA -0.190 4.450 4.640 -0.001 0.000 0.199 249 D C 1.914 178.204 176.300 -0.017 0.000 0.984 249 D CA 1.525 55.517 54.000 -0.014 0.000 0.834 249 D CB -0.166 40.623 40.800 -0.018 0.000 0.955 249 D HN 0.616 nan 8.370 nan 0.000 0.465 250 E N -0.809 119.371 120.200 -0.033 0.000 2.204 250 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 250 E C 1.880 178.448 176.600 -0.053 0.000 0.989 250 E CA 0.757 57.134 56.400 -0.038 0.000 0.824 250 E CB -0.086 29.588 29.700 -0.043 0.000 0.756 250 E HN 0.370 nan 8.360 nan 0.000 0.477 251 A N 1.024 123.793 122.820 -0.086 0.000 1.897 251 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 251 A C 2.138 179.688 177.584 -0.057 0.000 1.181 251 A CA 1.404 53.337 52.037 -0.174 0.000 0.620 251 A CB -0.394 18.401 19.000 -0.341 0.000 0.821 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 R N 0.206 120.724 120.500 0.031 0.000 2.091 252 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 252 R C 1.840 178.180 176.300 0.067 0.000 1.136 252 R CA 1.868 58.030 56.100 0.104 0.000 0.959 252 R CB -0.322 30.028 30.300 0.084 0.000 0.856 252 R HN 0.482 nan 8.270 nan 0.000 0.437 253 E N 0.275 120.491 120.200 0.027 0.000 2.204 253 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 253 E C 2.020 178.629 176.600 0.016 0.000 0.989 253 E CA 0.828 57.236 56.400 0.014 0.000 0.824 253 E CB -0.139 29.559 29.700 -0.003 0.000 0.756 253 E HN 0.414 nan 8.360 nan 0.000 0.477 254 L N 1.026 122.258 121.223 0.015 0.000 2.056 254 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 254 L C 2.347 179.249 176.870 0.053 0.000 1.078 254 L CA 1.010 55.864 54.840 0.023 0.000 0.749 254 L CB -0.244 41.823 42.059 0.014 0.000 0.901 254 L HN 0.037 nan 8.230 nan 0.000 0.433 255 E N 0.428 120.680 120.200 0.086 0.000 2.110 255 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 255 E C 2.095 178.744 176.600 0.082 0.000 0.988 255 E CA 1.095 57.569 56.400 0.123 0.000 0.804 255 E CB -0.067 29.756 29.700 0.204 0.000 0.745 255 E HN 0.498 nan 8.360 nan 0.000 0.458 256 K N 0.680 121.115 120.400 0.059 0.000 2.097 256 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 256 K C 2.333 178.939 176.600 0.011 0.000 1.050 256 K CA 1.154 57.458 56.287 0.028 0.000 0.938 256 K CB -0.218 32.285 32.500 0.004 0.000 0.718 256 K HN -0.026 nan 8.250 nan 0.000 0.442 257 S N 1.538 117.247 115.700 0.014 0.000 2.400 257 S HA -0.126 4.344 4.470 -0.001 0.000 0.232 257 S C 1.480 176.090 174.600 0.017 0.000 1.025 257 S CA 1.290 59.494 58.200 0.007 0.000 0.993 257 S CB -0.144 63.061 63.200 0.010 0.000 0.808 257 S HN 0.254 nan 8.310 nan 0.000 0.478 258 N N 1.015 119.735 118.700 0.034 0.000 2.280 258 N HA 0.042 4.781 4.740 -0.001 0.000 0.192 258 N C -0.156 175.380 175.510 0.042 0.000 1.109 258 N CA 0.651 53.724 53.050 0.040 0.000 0.855 258 N CB -0.133 38.386 38.487 0.054 0.000 0.974 258 N HN 0.422 nan 8.380 nan 0.000 0.482 259 D N 0.323 120.748 120.400 0.042 0.000 2.699 259 D HA -0.194 4.446 4.640 -0.001 0.000 0.239 259 D C -0.307 176.034 176.300 0.069 0.000 1.136 259 D CA 0.607 54.640 54.000 0.055 0.000 0.668 259 D CB -1.159 39.671 40.800 0.050 0.000 1.060 259 D HN 0.365 nan 8.370 nan 0.000 0.429 260 A N -0.055 122.808 122.820 0.072 0.000 2.594 260 A HA 0.422 4.741 4.320 -0.001 0.000 0.292 260 A C 0.416 178.043 177.584 0.070 0.000 1.026 260 A CA -0.155 51.923 52.037 0.067 0.000 0.983 260 A CB 0.759 19.799 19.000 0.066 0.000 1.233 260 A HN 0.153 nan 8.150 nan 0.000 0.519 261 V N 1.709 121.672 119.914 0.082 0.000 2.409 261 V HA 0.010 4.130 4.120 -0.001 0.000 0.270 261 V C 0.474 176.589 176.094 0.036 0.000 1.019 261 V CA -0.053 62.292 62.300 0.076 0.000 1.066 261 V CB 0.017 31.899 31.823 0.100 0.000 1.021 261 V HN 0.569 nan 8.190 nan 0.000 0.476 262 L N 8.176 129.392 121.223 -0.012 0.000 2.534 262 L HA 0.257 4.597 4.340 -0.001 0.000 0.271 262 L C 0.385 177.232 176.870 -0.039 0.000 1.178 262 L CA 0.752 55.565 54.840 -0.045 0.000 0.907 262 L CB -0.165 41.828 42.059 -0.110 0.000 1.164 262 L HN 0.565 nan 8.230 nan 0.000 0.482 263 R N 3.243 123.727 120.500 -0.028 0.000 2.561 263 R HA 0.542 4.882 4.340 -0.001 0.000 0.297 263 R C -0.643 175.628 176.300 -0.047 0.000 0.969 263 R CA -0.257 55.826 56.100 -0.029 0.000 0.879 263 R CB 1.717 32.008 30.300 -0.016 0.000 1.178 263 R HN 0.715 nan 8.270 nan 0.000 0.445 264 T N -0.229 114.286 114.554 -0.064 0.000 3.317 264 T HA 0.321 4.671 4.350 -0.001 0.000 0.361 264 T C -2.235 172.371 174.700 -0.157 0.000 1.499 264 T CA -1.684 60.358 62.100 -0.098 0.000 1.529 264 T CB 0.939 69.745 68.868 -0.103 0.000 0.997 264 T HN 0.301 nan 8.240 nan 0.000 0.624 265 P HA 0.354 nan 4.420 nan 0.000 0.277 265 P C -0.641 176.578 177.300 -0.135 0.000 1.240 265 P CA -0.439 62.599 63.100 -0.103 0.000 0.798 265 P CB 0.763 32.447 31.700 -0.025 0.000 0.979 266 H N -0.152 118.931 119.070 0.023 0.000 2.582 266 H HA 0.446 5.001 4.556 -0.001 0.000 0.345 266 H C 0.661 176.000 175.328 0.018 0.000 1.104 266 H CA -0.124 55.941 56.048 0.029 0.000 1.390 266 H CB 0.490 30.279 29.762 0.044 0.000 1.461 266 H HN 0.508 nan 8.280 nan 0.000 0.551 267 A N 4.657 127.555 122.820 0.130 0.000 2.332 267 A HA 0.167 4.487 4.320 -0.001 0.000 0.258 267 A C -1.089 176.540 177.584 0.075 0.000 1.087 267 A CA -1.281 50.800 52.037 0.073 0.000 0.802 267 A CB 0.033 19.062 19.000 0.048 0.000 1.042 267 A HN 0.681 nan 8.150 nan 0.000 0.489 268 P HA -0.210 nan 4.420 nan 0.000 0.218 268 P C 0.483 177.795 177.300 0.019 0.000 1.146 268 P CA 1.706 64.822 63.100 0.026 0.000 0.813 268 P CB -0.066 31.642 31.700 0.013 0.000 0.778 269 D N -1.666 118.749 120.400 0.026 0.000 2.340 269 D HA 0.026 4.666 4.640 -0.001 0.000 0.220 269 D C 1.430 177.751 176.300 0.034 0.000 1.039 269 D CA 0.833 54.844 54.000 0.020 0.000 0.866 269 D CB -0.483 40.328 40.800 0.019 0.000 0.913 269 D HN 0.281 nan 8.370 nan 0.000 0.523 270 G N 1.178 110.015 108.800 0.063 0.000 2.194 270 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.236 270 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.236 270 G C 0.201 175.202 174.900 0.169 0.000 0.987 270 G CA 0.140 45.301 45.100 0.101 0.000 0.635 270 G HN 0.550 nan 8.290 nan 0.000 0.520 271 K N 1.171 121.641 120.400 0.117 0.000 2.322 271 K HA 0.513 4.833 4.320 -0.001 0.000 0.283 271 K C 0.487 177.138 176.600 0.085 0.000 1.042 271 K CA -0.492 55.852 56.287 0.095 0.000 0.958 271 K CB 0.827 33.359 32.500 0.054 0.000 0.984 271 K HN 0.021 nan 8.250 nan 0.000 0.473 272 V N 6.859 126.802 119.914 0.049 0.000 2.439 272 V HA 0.077 4.197 4.120 -0.001 0.000 0.271 272 V C 0.758 176.826 176.094 -0.043 0.000 1.040 272 V CA -0.186 62.080 62.300 -0.056 0.000 1.002 272 V CB 0.257 32.023 31.823 -0.095 0.000 1.000 272 V HN 0.711 nan 8.190 nan 0.000 0.477 273 L N 3.526 124.717 121.223 -0.054 0.000 2.855 273 L HA 0.711 5.050 4.340 -0.001 0.000 0.204 273 L C 0.499 177.340 176.870 -0.047 0.000 1.206 273 L CA -0.218 54.600 54.840 -0.036 0.000 0.942 273 L CB 0.909 42.952 42.059 -0.026 0.000 1.832 273 L HN 0.690 nan 8.230 nan 0.000 0.522 274 S N -0.847 114.830 115.700 -0.037 0.000 2.580 274 S HA 0.510 4.980 4.470 -0.001 0.000 0.281 274 S C -1.894 172.689 174.600 -0.028 0.000 1.129 274 S CA -0.860 57.318 58.200 -0.037 0.000 0.862 274 S CB 1.297 64.478 63.200 -0.033 0.000 1.090 274 S HN 0.677 nan 8.310 nan 0.000 0.451 275 K N 1.966 122.350 120.400 -0.026 0.000 2.607 275 K HA 0.631 4.950 4.320 -0.001 0.000 0.287 275 K C -0.475 176.122 176.600 -0.006 0.000 0.996 275 K CA -1.038 55.239 56.287 -0.017 0.000 0.876 275 K CB 0.966 33.452 32.500 -0.024 0.000 1.496 275 K HN 0.363 nan 8.250 nan 0.000 0.415 276 R N 0.642 121.147 120.500 0.009 0.000 2.411 276 R HA 0.239 4.579 4.340 -0.001 0.000 0.176 276 R C -0.152 176.181 176.300 0.055 0.000 1.072 276 R CA 0.260 56.376 56.100 0.026 0.000 1.132 276 R CB 0.001 30.316 30.300 0.023 0.000 1.203 276 R HN 0.553 nan 8.270 nan 0.000 0.537 277 K N 1.634 122.067 120.400 0.055 0.000 2.382 277 K HA -0.020 4.300 4.320 -0.001 0.000 0.275 277 K C 0.988 177.663 176.600 0.126 0.000 1.009 277 K CA -0.010 56.332 56.287 0.091 0.000 0.970 277 K CB 0.487 33.029 32.500 0.071 0.000 0.934 277 K HN 0.001 nan 8.250 nan 0.000 0.479 278 F N 2.407 122.363 119.950 0.009 0.000 2.063 278 F HA -0.261 4.265 4.527 -0.000 0.000 0.298 278 F C 1.683 177.487 175.800 0.007 0.000 1.109 278 F CA 1.680 59.686 58.000 0.009 0.000 1.212 278 F CB 0.099 39.105 39.000 0.011 0.000 0.973 278 F HN 0.431 nan 8.300 nan 0.000 0.480 279 M N 0.365 120.004 119.600 0.066 0.000 2.551 279 M HA 0.063 4.543 4.480 -0.001 0.000 0.252 279 M C 1.388 177.667 176.300 -0.037 0.000 1.219 279 M CA 0.295 55.563 55.300 -0.054 0.000 0.978 279 M CB -0.482 32.157 32.600 0.064 0.000 1.533 279 M HN 0.179 nan 8.290 nan 0.000 0.474 280 E N 0.507 120.689 120.200 -0.030 0.000 2.208 280 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 280 E C -0.393 176.187 176.600 -0.033 0.000 0.988 280 E CA 0.552 56.942 56.400 -0.017 0.000 0.828 280 E CB 0.283 29.981 29.700 -0.003 0.000 0.763 280 E HN 0.479 nan 8.360 nan 0.000 0.478 281 D N 0.287 120.651 120.400 -0.060 0.000 5.036 281 D HA -0.105 4.535 4.640 -0.001 0.000 0.231 281 D C -2.622 173.655 176.300 -0.039 0.000 1.396 281 D CA 0.213 54.181 54.000 -0.053 0.000 1.180 281 D CB 0.155 40.933 40.800 -0.037 0.000 0.614 281 D HN 0.071 nan 8.370 nan 0.000 0.300 282 P HA -0.010 nan 4.420 nan 0.000 0.257 282 P C -0.399 176.887 177.300 -0.023 0.000 1.189 282 P CA 0.615 63.696 63.100 -0.033 0.000 0.780 282 P CB 0.586 32.264 31.700 -0.035 0.000 0.772 283 E N 0.000 120.189 120.200 -0.019 0.000 2.725 283 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 283 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440