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 3p5m_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMNGISVEHD GAVLRIRLDR PEKLNAVDTP MLEELSVHIR DAEADESVRA DATA SEQUENCE VLLTGAGRAF CSGGDXXXXD TAGAADAANR VVRAITSLPK PVIAGVHGAA DATA SEQUENCE VGFGCSLALA CDLVVAAPAS YFQLAFTRVG LMPDGGASAL LPLLIGRART DATA SEQUENCE SRMAMTAEKI SAATAFEWGM ISHITSADEY ESVLTDVLRS VSGGPTLAFG DATA SEQUENCE WTKRALAAAT LAELEPVQAI EAEGQLALVE TADFREGARA FRERRTPNFR DATA SEQUENCE GH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 0 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 1 M N 3.257 122.868 119.600 0.019 0.000 2.457 1 M HA 0.767 5.254 4.480 0.011 0.000 0.300 1 M C 0.462 176.786 176.300 0.039 0.000 1.141 1 M CA -0.438 54.883 55.300 0.036 0.000 0.901 1 M CB 0.937 33.572 32.600 0.057 0.000 1.687 1 M HN 0.768 nan 8.290 nan 0.000 0.449 2 N N 1.702 120.418 118.700 0.027 0.000 2.710 2 N HA -0.169 4.578 4.740 0.011 0.000 0.249 2 N C 0.950 176.471 175.510 0.018 0.000 1.059 2 N CA 2.371 55.434 53.050 0.022 0.000 0.720 2 N CB -1.418 37.086 38.487 0.028 0.000 0.983 2 N HN 2.549 nan 8.380 nan 0.000 0.544 3 G N -1.436 107.370 108.800 0.009 0.000 2.143 3 G HA2 -0.286 3.681 3.960 0.011 0.000 0.248 3 G HA3 -0.286 3.681 3.960 0.011 0.000 0.248 3 G C -0.134 174.761 174.900 -0.009 0.000 0.991 3 G CA 0.455 45.554 45.100 -0.001 0.000 0.689 3 G HN 0.456 nan 8.290 nan 0.000 0.522 4 I N 1.416 121.983 120.570 -0.004 0.000 2.466 4 I HA 0.498 4.675 4.170 0.011 0.000 0.289 4 I C 0.487 176.565 176.117 -0.065 0.000 1.026 4 I CA -0.831 60.453 61.300 -0.028 0.000 1.078 4 I CB 1.636 39.638 38.000 0.004 0.000 1.249 4 I HN 0.313 nan 8.210 nan 0.000 0.429 5 S N 5.560 121.209 115.700 -0.086 0.000 2.509 5 S HA 0.854 5.331 4.470 0.011 0.000 0.297 5 S C -0.527 173.973 174.600 -0.165 0.000 1.118 5 S CA -0.669 57.467 58.200 -0.107 0.000 1.074 5 S CB 2.382 65.542 63.200 -0.066 0.000 1.038 5 S HN 0.303 nan 8.310 nan 0.000 0.498 6 V N 2.520 122.312 119.914 -0.203 0.000 2.638 6 V HA 0.697 4.824 4.120 0.011 0.000 0.306 6 V C -0.500 175.507 176.094 -0.145 0.000 1.052 6 V CA -0.647 61.505 62.300 -0.246 0.000 0.885 6 V CB 1.320 32.877 31.823 -0.444 0.000 0.999 6 V HN 1.129 nan 8.190 nan 0.000 0.424 7 E N 2.883 122.997 120.200 -0.143 0.000 2.413 7 E HA 0.564 4.920 4.350 0.011 0.000 0.277 7 E C -1.473 175.038 176.600 -0.148 0.000 0.958 7 E CA -1.013 55.348 56.400 -0.065 0.000 0.779 7 E CB 1.962 31.653 29.700 -0.014 0.000 1.278 7 E HN 0.686 nan 8.360 nan 0.000 0.456 8 H N 0.871 119.933 119.070 -0.013 0.000 2.489 8 H HA 0.290 4.853 4.556 0.012 0.000 0.322 8 H C -1.148 174.177 175.328 -0.005 0.000 1.091 8 H CA -0.546 55.499 56.048 -0.004 0.000 1.291 8 H CB 1.734 31.498 29.762 0.002 0.000 1.436 8 H HN 0.577 nan 8.280 nan 0.000 0.480 9 D N 2.355 122.805 120.400 0.084 0.000 2.408 9 D HA 0.261 4.907 4.640 0.011 0.000 0.261 9 D C 1.035 177.367 176.300 0.054 0.000 1.190 9 D CA 0.392 54.423 54.000 0.052 0.000 0.910 9 D CB 0.201 41.011 40.800 0.016 0.000 1.097 9 D HN 0.923 nan 8.370 nan 0.000 0.522 10 G N 3.195 112.032 108.800 0.062 0.000 2.602 10 G HA2 -0.304 3.663 3.960 0.011 0.000 0.310 10 G HA3 -0.304 3.663 3.960 0.011 0.000 0.310 10 G C 1.002 175.947 174.900 0.075 0.000 1.183 10 G CA 0.527 45.659 45.100 0.053 0.000 0.979 10 G HN 1.150 nan 8.290 nan 0.000 0.545 11 A N -0.453 122.403 122.820 0.060 0.000 2.379 11 A HA 0.649 4.976 4.320 0.011 0.000 0.236 11 A C 0.547 178.170 177.584 0.066 0.000 1.272 11 A CA 1.190 53.268 52.037 0.069 0.000 0.886 11 A CB 0.140 19.174 19.000 0.057 0.000 0.962 11 A HN 1.347 nan 8.150 nan 0.000 0.504 12 V N 0.718 120.663 119.914 0.052 0.000 2.417 12 V HA 0.312 4.439 4.120 0.011 0.000 0.291 12 V C -0.544 175.533 176.094 -0.029 0.000 1.024 12 V CA -0.650 61.660 62.300 0.016 0.000 0.861 12 V CB 1.528 33.353 31.823 0.002 0.000 0.985 12 V HN 0.388 nan 8.190 nan 0.000 0.436 13 L N 6.887 128.068 121.223 -0.071 0.000 2.283 13 L HA 0.447 4.794 4.340 0.011 0.000 0.287 13 L C 0.405 177.202 176.870 -0.122 0.000 1.073 13 L CA 0.282 55.011 54.840 -0.185 0.000 0.822 13 L CB 0.420 42.378 42.059 -0.168 0.000 1.186 13 L HN 0.533 nan 8.230 nan 0.000 0.436 14 R N 6.400 126.817 120.500 -0.137 0.000 2.198 14 R HA 0.494 4.841 4.340 0.011 0.000 0.339 14 R C -0.893 175.346 176.300 -0.101 0.000 1.020 14 R CA -0.288 55.761 56.100 -0.084 0.000 0.864 14 R CB 0.685 30.946 30.300 -0.066 0.000 1.105 14 R HN 0.603 nan 8.270 nan 0.000 0.463 15 I N 3.044 123.573 120.570 -0.067 0.000 2.378 15 I HA 0.381 4.558 4.170 0.011 0.000 0.291 15 I C 0.063 176.154 176.117 -0.044 0.000 0.992 15 I CA -0.637 60.619 61.300 -0.074 0.000 1.154 15 I CB 1.652 39.625 38.000 -0.045 0.000 1.315 15 I HN 0.376 nan 8.210 nan 0.000 0.448 16 R N 6.152 126.614 120.500 -0.064 0.000 2.483 16 R HA 0.433 4.780 4.340 0.011 0.000 0.303 16 R C -1.511 174.748 176.300 -0.068 0.000 0.987 16 R CA -0.928 55.140 56.100 -0.053 0.000 0.881 16 R CB 1.198 31.473 30.300 -0.043 0.000 1.177 16 R HN 0.428 nan 8.270 nan 0.000 0.451 17 L N 3.750 124.914 121.223 -0.098 0.000 2.584 17 L HA 0.043 4.390 4.340 0.011 0.000 0.272 17 L C 0.416 177.245 176.870 -0.068 0.000 1.195 17 L CA 1.025 55.803 54.840 -0.103 0.000 0.920 17 L CB 0.414 42.359 42.059 -0.190 0.000 1.173 17 L HN 0.590 nan 8.230 nan 0.000 0.489 18 D N 3.436 123.809 120.400 -0.046 0.000 3.010 18 D HA 0.205 4.852 4.640 0.011 0.000 0.347 18 D C 0.126 176.414 176.300 -0.020 0.000 1.340 18 D CA -0.177 53.804 54.000 -0.030 0.000 0.858 18 D CB 0.135 40.917 40.800 -0.029 0.000 1.111 18 D HN 0.347 nan 8.370 nan 0.000 0.482 19 R N 1.043 121.530 120.500 -0.021 0.000 2.886 19 R HA 0.211 4.558 4.340 0.011 0.000 0.306 19 R C -1.779 174.517 176.300 -0.006 0.000 1.300 19 R CA -1.240 54.854 56.100 -0.011 0.000 1.441 19 R CB 1.261 31.555 30.300 -0.009 0.000 1.328 19 R HN 0.139 nan 8.270 nan 0.000 0.629 20 P HA -0.166 nan 4.420 nan 0.000 0.218 20 P C 0.296 177.601 177.300 0.009 0.000 1.149 20 P CA 1.317 64.421 63.100 0.008 0.000 0.817 20 P CB 0.451 32.159 31.700 0.013 0.000 0.785 21 E N 0.983 121.187 120.200 0.007 0.000 2.209 21 E HA -0.159 4.198 4.350 0.011 0.000 0.196 21 E C 1.313 177.921 176.600 0.012 0.000 0.993 21 E CA 1.273 57.679 56.400 0.009 0.000 0.819 21 E CB -0.900 28.804 29.700 0.007 0.000 0.745 21 E HN 0.388 nan 8.360 nan 0.000 0.477 22 K N 0.391 120.798 120.400 0.012 0.000 2.440 22 K HA 0.319 4.646 4.320 0.011 0.000 0.206 22 K C -0.349 176.261 176.600 0.017 0.000 1.025 22 K CA -0.133 56.166 56.287 0.020 0.000 1.135 22 K CB 0.240 32.753 32.500 0.022 0.000 0.856 22 K HN -0.031 nan 8.250 nan 0.000 0.502 23 L N 1.106 122.334 121.223 0.007 0.000 3.737 23 L HA -0.341 4.005 4.340 0.011 0.000 0.418 23 L C -0.719 176.134 176.870 -0.030 0.000 1.216 23 L CA -0.027 54.809 54.840 -0.008 0.000 0.915 23 L CB -2.002 40.057 42.059 0.001 0.000 1.834 23 L HN 0.510 nan 8.230 nan 0.000 0.943 24 N N -2.542 116.140 118.700 -0.029 0.000 2.725 24 N HA -0.184 4.563 4.740 0.011 0.000 0.249 24 N C 0.652 176.140 175.510 -0.036 0.000 1.103 24 N CA 1.295 54.315 53.050 -0.051 0.000 0.707 24 N CB -0.740 37.682 38.487 -0.108 0.000 1.043 24 N HN 0.757 nan 8.380 nan 0.000 0.553 25 A N -0.148 122.667 122.820 -0.009 0.000 2.520 25 A HA 0.380 4.707 4.320 0.011 0.000 0.235 25 A C 0.952 178.542 177.584 0.010 0.000 1.065 25 A CA 0.294 52.336 52.037 0.009 0.000 0.764 25 A CB 0.514 19.529 19.000 0.025 0.000 1.002 25 A HN 0.609 nan 8.150 nan 0.000 0.502 26 V N 0.437 120.362 119.914 0.018 0.000 2.628 26 V HA 0.782 4.909 4.120 0.011 0.000 0.306 26 V C -0.647 175.438 176.094 -0.016 0.000 1.045 26 V CA -0.711 61.592 62.300 0.004 0.000 0.905 26 V CB 1.727 33.560 31.823 0.018 0.000 0.997 26 V HN 0.988 nan 8.190 nan 0.000 0.436 27 D N 1.661 122.048 120.400 -0.022 0.000 2.621 27 D HA 0.437 5.084 4.640 0.011 0.000 0.255 27 D C 0.898 177.169 176.300 -0.048 0.000 1.122 27 D CA -0.055 53.927 54.000 -0.030 0.000 1.096 27 D CB 1.043 41.837 40.800 -0.011 0.000 1.282 27 D HN 0.388 nan 8.370 nan 0.000 0.619 28 T N -0.198 114.328 114.554 -0.047 0.000 2.674 28 T HA -0.017 4.340 4.350 0.011 0.000 0.265 28 T C -1.122 173.555 174.700 -0.038 0.000 1.039 28 T CA 1.945 64.013 62.100 -0.054 0.000 1.150 28 T CB -1.063 67.778 68.868 -0.046 0.000 0.864 28 T HN 0.461 nan 8.240 nan 0.000 0.427 29 P HA -0.029 nan 4.420 nan 0.000 0.218 29 P C 1.659 178.957 177.300 -0.005 0.000 1.149 29 P CA 1.014 64.107 63.100 -0.012 0.000 0.817 29 P CB -0.188 31.509 31.700 -0.005 0.000 0.785 30 M N -1.003 118.594 119.600 -0.006 0.000 2.117 30 M HA -0.123 4.364 4.480 0.011 0.000 0.262 30 M C 1.978 178.281 176.300 0.006 0.000 1.065 30 M CA 1.771 57.073 55.300 0.004 0.000 1.114 30 M CB -0.567 32.032 32.600 -0.001 0.000 1.361 30 M HN -0.172 nan 8.290 nan 0.000 0.408 31 L N -0.141 121.068 121.223 -0.024 0.000 2.046 31 L HA -0.202 4.145 4.340 0.011 0.000 0.208 31 L C 2.378 179.239 176.870 -0.014 0.000 1.077 31 L CA 1.341 56.159 54.840 -0.037 0.000 0.747 31 L CB -0.737 41.242 42.059 -0.134 0.000 0.896 31 L HN 0.350 nan 8.230 nan 0.000 0.432 32 E N -0.186 120.001 120.200 -0.022 0.000 2.072 32 E HA -0.265 4.091 4.350 0.011 0.000 0.191 32 E C 2.008 178.602 176.600 -0.009 0.000 0.985 32 E CA 1.170 57.559 56.400 -0.019 0.000 0.801 32 E CB -0.032 29.653 29.700 -0.026 0.000 0.750 32 E HN 0.380 nan 8.360 nan 0.000 0.452 33 E N 1.341 121.547 120.200 0.011 0.000 2.058 33 E HA -0.206 4.150 4.350 0.011 0.000 0.194 33 E C 1.986 178.649 176.600 0.106 0.000 0.997 33 E CA 0.721 57.147 56.400 0.044 0.000 0.801 33 E CB -0.252 29.501 29.700 0.088 0.000 0.746 33 E HN 0.113 nan 8.360 nan 0.000 0.450 34 L N 0.182 121.468 121.223 0.105 0.000 2.012 34 L HA -0.148 4.199 4.340 0.011 0.000 0.210 34 L C 2.287 179.216 176.870 0.098 0.000 1.073 34 L CA 2.083 56.998 54.840 0.125 0.000 0.748 34 L CB -1.132 40.986 42.059 0.098 0.000 0.891 34 L HN 0.085 nan 8.230 nan 0.000 0.431 35 S N -1.089 114.644 115.700 0.055 0.000 2.359 35 S HA -0.222 4.255 4.470 0.011 0.000 0.223 35 S C 1.986 176.588 174.600 0.003 0.000 1.039 35 S CA 1.638 59.858 58.200 0.033 0.000 1.042 35 S CB -0.529 62.678 63.200 0.011 0.000 0.915 35 S HN 0.357 nan 8.310 nan 0.000 0.439 36 V N 1.935 121.816 119.914 -0.054 0.000 2.252 36 V HA -0.227 3.899 4.120 0.011 0.000 0.249 36 V C 2.216 178.222 176.094 -0.146 0.000 1.056 36 V CA 1.921 64.137 62.300 -0.141 0.000 1.022 36 V CB -0.757 30.917 31.823 -0.248 0.000 0.641 36 V HN 0.594 nan 8.190 nan 0.000 0.445 37 H N -0.961 118.116 119.070 0.011 0.000 2.423 37 H HA -0.045 4.518 4.556 0.011 0.000 0.297 37 H C 2.363 177.696 175.328 0.007 0.000 1.075 37 H CA 1.541 57.593 56.048 0.007 0.000 1.342 37 H CB -0.063 29.697 29.762 -0.003 0.000 1.395 37 H HN 0.306 nan 8.280 nan 0.000 0.530 38 I N 1.211 121.853 120.570 0.121 0.000 2.099 38 I HA -0.282 3.895 4.170 0.011 0.000 0.239 38 I C 3.065 179.212 176.117 0.050 0.000 1.066 38 I CA 1.595 62.941 61.300 0.076 0.000 1.324 38 I CB -1.292 36.751 38.000 0.070 0.000 1.037 38 I HN 0.224 nan 8.210 nan 0.000 0.401 39 R N 0.934 121.453 120.500 0.032 0.000 2.103 39 R HA -0.212 4.135 4.340 0.011 0.000 0.242 39 R C 1.803 178.113 176.300 0.017 0.000 1.142 39 R CA 2.145 58.254 56.100 0.015 0.000 0.960 39 R CB -1.746 28.553 30.300 -0.001 0.000 0.858 39 R HN 0.446 nan 8.270 nan 0.000 0.439 40 D N 0.093 120.505 120.400 0.021 0.000 2.310 40 D HA 0.032 4.679 4.640 0.011 0.000 0.212 40 D C 2.108 178.441 176.300 0.056 0.000 0.965 40 D CA 1.224 55.244 54.000 0.033 0.000 0.879 40 D CB -0.277 40.545 40.800 0.036 0.000 0.921 40 D HN 0.567 nan 8.370 nan 0.000 0.510 41 A N 0.889 123.744 122.820 0.058 0.000 1.978 41 A HA -0.243 4.084 4.320 0.011 0.000 0.220 41 A C 2.098 179.710 177.584 0.047 0.000 1.170 41 A CA 1.716 53.788 52.037 0.057 0.000 0.636 41 A CB -0.518 18.510 19.000 0.045 0.000 0.810 41 A HN 0.286 nan 8.150 nan 0.000 0.448 42 E N -0.065 120.155 120.200 0.032 0.000 2.038 42 E HA -0.172 4.185 4.350 0.011 0.000 0.195 42 E C 2.011 178.624 176.600 0.022 0.000 1.000 42 E CA 1.371 57.783 56.400 0.019 0.000 0.803 42 E CB -0.284 29.419 29.700 0.004 0.000 0.750 42 E HN 0.545 nan 8.360 nan 0.000 0.448 43 A N 0.568 123.403 122.820 0.025 0.000 2.067 43 A HA -0.084 4.243 4.320 0.011 0.000 0.217 43 A C 0.988 178.593 177.584 0.034 0.000 1.156 43 A CA 0.700 52.752 52.037 0.024 0.000 0.683 43 A CB -0.044 18.968 19.000 0.020 0.000 0.808 43 A HN 0.268 nan 8.150 nan 0.000 0.455 44 D N 0.093 120.524 120.400 0.052 0.000 2.374 44 D HA 0.190 4.837 4.640 0.011 0.000 0.240 44 D C 0.851 177.187 176.300 0.060 0.000 1.229 44 D CA -0.057 53.984 54.000 0.068 0.000 0.895 44 D CB 0.893 41.765 40.800 0.119 0.000 1.046 44 D HN 0.186 nan 8.370 nan 0.000 0.498 45 E N 1.523 121.747 120.200 0.041 0.000 2.219 45 E HA -0.179 4.177 4.350 0.011 0.000 0.198 45 E C 1.703 178.328 176.600 0.042 0.000 0.998 45 E CA 1.246 57.667 56.400 0.034 0.000 0.818 45 E CB 0.111 29.824 29.700 0.021 0.000 0.741 45 E HN 0.476 nan 8.360 nan 0.000 0.477 46 S N -1.425 114.305 115.700 0.050 0.000 2.558 46 S HA 0.077 4.554 4.470 0.011 0.000 0.217 46 S C 0.642 175.300 174.600 0.096 0.000 0.975 46 S CA -0.258 57.977 58.200 0.058 0.000 0.912 46 S CB 0.295 63.514 63.200 0.032 0.000 0.776 46 S HN -0.048 nan 8.310 nan 0.000 0.526 47 V N 2.459 122.436 119.914 0.104 0.000 2.406 47 V HA 0.404 4.531 4.120 0.011 0.000 0.272 47 V C 0.947 177.086 176.094 0.075 0.000 1.043 47 V CA -0.403 61.957 62.300 0.099 0.000 0.915 47 V CB 1.004 32.883 31.823 0.094 0.000 0.988 47 V HN 0.368 nan 8.190 nan 0.000 0.466 48 R N 2.632 123.177 120.500 0.074 0.000 2.373 48 R HA 0.590 4.937 4.340 0.011 0.000 0.221 48 R C 0.287 176.643 176.300 0.094 0.000 0.893 48 R CA 0.471 56.621 56.100 0.084 0.000 1.049 48 R CB 1.072 31.422 30.300 0.084 0.000 1.119 48 R HN 0.752 nan 8.270 nan 0.000 0.535 49 A N 0.214 123.073 122.820 0.066 0.000 2.589 49 A HA 0.532 4.859 4.320 0.011 0.000 0.296 49 A C -1.348 176.249 177.584 0.022 0.000 1.062 49 A CA -0.556 51.509 52.037 0.046 0.000 0.686 49 A CB 1.719 20.742 19.000 0.038 0.000 1.282 49 A HN -0.057 nan 8.150 nan 0.000 0.404 50 V N 2.129 122.052 119.914 0.015 0.000 2.398 50 V HA 0.541 4.668 4.120 0.011 0.000 0.286 50 V C -0.525 175.573 176.094 0.006 0.000 1.026 50 V CA -0.465 61.839 62.300 0.006 0.000 0.868 50 V CB 1.295 33.128 31.823 0.017 0.000 0.982 50 V HN 0.845 nan 8.190 nan 0.000 0.443 51 L N 6.321 127.543 121.223 -0.001 0.000 2.296 51 L HA 0.674 5.020 4.340 0.011 0.000 0.286 51 L C -0.895 176.000 176.870 0.041 0.000 1.023 51 L CA -0.206 54.642 54.840 0.014 0.000 0.812 51 L CB 1.358 43.415 42.059 -0.004 0.000 1.223 51 L HN 0.601 nan 8.230 nan 0.000 0.421 52 L N 5.756 127.038 121.223 0.098 0.000 2.305 52 L HA 0.815 5.162 4.340 0.011 0.000 0.284 52 L C -0.177 176.867 176.870 0.290 0.000 1.013 52 L CA 0.373 55.308 54.840 0.159 0.000 0.819 52 L CB 1.383 43.566 42.059 0.207 0.000 1.227 52 L HN 0.915 nan 8.230 nan 0.000 0.417 53 T N 1.081 115.757 114.554 0.205 0.000 2.812 53 T HA 0.911 5.268 4.350 0.011 0.000 0.294 53 T C -0.308 174.418 174.700 0.044 0.000 1.159 53 T CA -0.435 61.834 62.100 0.282 0.000 1.008 53 T CB 1.484 70.463 68.868 0.184 0.000 1.289 53 T HN 0.791 nan 8.240 nan 0.000 0.514 54 G N -0.424 108.443 108.800 0.112 0.000 2.542 54 G HA2 0.699 4.666 3.960 0.011 0.000 0.311 54 G HA3 0.699 4.666 3.960 0.011 0.000 0.311 54 G C -0.384 174.591 174.900 0.124 0.000 1.298 54 G CA -0.610 44.483 45.100 -0.011 0.000 0.973 54 G HN 1.061 nan 8.290 nan 0.000 0.487 55 A N 0.576 123.417 122.820 0.035 0.000 2.371 55 A HA 0.860 5.187 4.320 0.011 0.000 0.257 55 A C 1.210 178.842 177.584 0.079 0.000 1.089 55 A CA 1.044 53.098 52.037 0.028 0.000 0.794 55 A CB 0.110 19.108 19.000 -0.003 0.000 1.029 55 A HN 2.683 nan 8.150 nan 0.000 0.488 56 G N -0.282 108.561 108.800 0.072 0.000 2.508 56 G HA2 0.192 4.159 3.960 0.011 0.000 0.220 56 G HA3 0.192 4.159 3.960 0.011 0.000 0.220 56 G C 0.825 175.871 174.900 0.243 0.000 1.287 56 G CA 1.121 46.281 45.100 0.100 0.000 0.916 56 G HN 1.824 nan 8.290 nan 0.000 0.574 57 R N -0.558 120.028 120.500 0.144 0.000 2.153 57 R HA 0.755 5.102 4.340 0.011 0.000 0.218 57 R C 1.562 177.821 176.300 -0.068 0.000 1.072 57 R CA 2.606 58.768 56.100 0.105 0.000 0.990 57 R CB -0.549 29.771 30.300 0.033 0.000 0.889 57 R HN 2.519 nan 8.270 nan 0.000 0.452 58 A N -1.300 121.449 122.820 -0.118 0.000 2.365 58 A HA 0.644 4.971 4.320 0.011 0.000 0.318 58 A C 0.453 177.879 177.584 -0.263 0.000 1.091 58 A CA -0.628 51.229 52.037 -0.299 0.000 0.763 58 A CB 0.775 19.671 19.000 -0.174 0.000 1.248 58 A HN 0.377 nan 8.150 nan 0.000 0.442 59 F N 1.841 121.501 119.950 -0.484 0.000 2.075 59 F HA 0.060 4.595 4.527 0.013 0.000 0.297 59 F C 0.786 176.513 175.800 -0.121 0.000 1.113 59 F CA 1.628 59.494 58.000 -0.223 0.000 1.218 59 F CB 0.079 38.928 39.000 -0.252 0.000 0.984 59 F HN 0.709 nan 8.300 nan 0.000 0.472 60 C N 0.360 119.566 119.300 -0.156 0.000 3.135 60 C HA 0.357 4.824 4.460 0.011 0.000 0.428 60 C C 0.543 175.486 174.990 -0.077 0.000 0.972 60 C CA -0.461 58.451 59.018 -0.178 0.000 1.218 60 C CB 0.238 27.820 27.740 -0.263 0.000 1.595 60 C HN 0.347 nan 8.230 nan 0.000 0.576 61 S N 3.227 118.888 115.700 -0.066 0.000 2.605 61 S HA 0.512 4.989 4.470 0.011 0.000 0.217 61 S C 1.017 175.589 174.600 -0.047 0.000 0.958 61 S CA 0.835 59.001 58.200 -0.057 0.000 0.919 61 S CB -0.061 63.121 63.200 -0.029 0.000 0.780 61 S HN 2.023 nan 8.310 nan 0.000 0.507 62 G N 0.988 109.792 108.800 0.007 0.000 2.545 62 G HA2 0.044 4.011 3.960 0.011 0.000 0.216 62 G HA3 0.044 4.011 3.960 0.011 0.000 0.216 62 G C -0.014 174.923 174.900 0.060 0.000 1.314 62 G CA -0.756 44.383 45.100 0.066 0.000 0.906 62 G HN 0.697 nan 8.290 nan 0.000 0.563 63 G N 0.251 109.082 108.800 0.053 0.000 2.398 63 G HA2 0.649 4.616 3.960 0.011 0.000 0.246 63 G HA3 0.649 4.616 3.960 0.011 0.000 0.246 63 G C 0.323 175.227 174.900 0.006 0.000 1.289 63 G CA 1.569 46.686 45.100 0.029 0.000 0.869 63 G HN 1.554 nan 8.290 nan 0.000 0.543 70 T N -0.620 113.910 114.554 -0.039 0.000 2.674 70 T HA -0.058 4.299 4.350 0.011 0.000 0.265 70 T C 2.071 176.732 174.700 -0.065 0.000 1.039 70 T CA 1.687 63.748 62.100 -0.066 0.000 1.150 70 T CB -0.158 68.653 68.868 -0.096 0.000 0.864 70 T HN 0.411 nan 8.240 nan 0.000 0.427 71 A N 1.446 124.234 122.820 -0.053 0.000 1.908 71 A HA 0.039 4.365 4.320 0.011 0.000 0.218 71 A C 2.617 180.171 177.584 -0.050 0.000 1.181 71 A CA 2.046 54.054 52.037 -0.049 0.000 0.627 71 A CB -1.417 17.561 19.000 -0.037 0.000 0.818 71 A HN 0.530 nan 8.150 nan 0.000 0.445 72 G N -0.860 107.913 108.800 -0.046 0.000 2.402 72 G HA2 0.073 4.040 3.960 0.011 0.000 0.216 72 G HA3 0.073 4.040 3.960 0.011 0.000 0.216 72 G C 1.756 176.617 174.900 -0.066 0.000 1.162 72 G CA 1.330 46.402 45.100 -0.047 0.000 0.777 72 G HN 0.804 nan 8.290 nan 0.000 0.539 73 A N 1.208 123.983 122.820 -0.074 0.000 1.902 73 A HA 0.251 4.578 4.320 0.011 0.000 0.217 73 A C 2.798 180.296 177.584 -0.142 0.000 1.181 73 A CA 2.297 54.269 52.037 -0.108 0.000 0.623 73 A CB -0.764 18.181 19.000 -0.092 0.000 0.818 73 A HN 0.743 nan 8.150 nan 0.000 0.443 74 A N -0.266 122.490 122.820 -0.107 0.000 1.898 74 A HA -0.170 4.157 4.320 0.011 0.000 0.216 74 A C 1.848 179.377 177.584 -0.091 0.000 1.181 74 A CA 2.084 54.060 52.037 -0.101 0.000 0.620 74 A CB -0.728 18.227 19.000 -0.076 0.000 0.819 74 A HN 0.528 nan 8.150 nan 0.000 0.442 75 D N -0.418 119.938 120.400 -0.073 0.000 2.097 75 D HA -0.038 4.609 4.640 0.011 0.000 0.195 75 D C 2.067 178.329 176.300 -0.063 0.000 0.989 75 D CA 1.630 55.598 54.000 -0.055 0.000 0.827 75 D CB -0.146 40.627 40.800 -0.044 0.000 0.966 75 D HN 0.351 nan 8.370 nan 0.000 0.456 76 A N 0.281 123.047 122.820 -0.089 0.000 1.898 76 A HA 0.098 4.425 4.320 0.011 0.000 0.216 76 A C 2.310 179.810 177.584 -0.139 0.000 1.181 76 A CA 1.870 53.850 52.037 -0.095 0.000 0.620 76 A CB -0.949 17.992 19.000 -0.099 0.000 0.819 76 A HN 0.296 nan 8.150 nan 0.000 0.442 77 A N 0.501 123.158 122.820 -0.271 0.000 1.877 77 A HA -0.218 4.109 4.320 0.011 0.000 0.216 77 A C 1.924 179.482 177.584 -0.043 0.000 1.186 77 A CA 1.904 53.648 52.037 -0.488 0.000 0.620 77 A CB -0.676 17.818 19.000 -0.844 0.000 0.822 77 A HN 0.523 nan 8.150 nan 0.000 0.443 78 N N -0.296 118.397 118.700 -0.012 0.000 2.149 78 N HA -0.129 4.618 4.740 0.011 0.000 0.188 78 N C 1.826 177.373 175.510 0.063 0.000 1.019 78 N CA 1.331 54.415 53.050 0.057 0.000 0.857 78 N CB -0.422 38.075 38.487 0.018 0.000 0.997 78 N HN 0.522 nan 8.380 nan 0.000 0.426 79 R N 0.228 120.745 120.500 0.028 0.000 2.075 79 R HA 0.003 4.350 4.340 0.011 0.000 0.232 79 R C 2.095 178.434 176.300 0.065 0.000 1.126 79 R CA 0.683 56.802 56.100 0.032 0.000 0.963 79 R CB -0.348 29.955 30.300 0.006 0.000 0.858 79 R HN 0.025 nan 8.270 nan 0.000 0.435 80 V N 0.476 120.449 119.914 0.097 0.000 2.287 80 V HA -0.255 3.872 4.120 0.011 0.000 0.248 80 V C 2.314 178.510 176.094 0.170 0.000 1.053 80 V CA 1.767 64.160 62.300 0.156 0.000 1.027 80 V CB -0.317 31.658 31.823 0.253 0.000 0.646 80 V HN 0.146 nan 8.190 nan 0.000 0.447 81 V N -0.325 119.714 119.914 0.209 0.000 2.295 81 V HA -0.253 3.874 4.120 0.011 0.000 0.246 81 V C 2.559 178.706 176.094 0.088 0.000 1.049 81 V CA 2.086 64.475 62.300 0.149 0.000 1.024 81 V CB -0.781 31.142 31.823 0.167 0.000 0.648 81 V HN 0.468 nan 8.190 nan 0.000 0.447 82 R N -0.002 120.543 120.500 0.075 0.000 2.096 82 R HA -0.110 4.237 4.340 0.011 0.000 0.235 82 R C 2.419 178.742 176.300 0.039 0.000 1.127 82 R CA 1.409 57.536 56.100 0.046 0.000 0.968 82 R CB -0.554 29.766 30.300 0.033 0.000 0.861 82 R HN 0.546 nan 8.270 nan 0.000 0.440 83 A N 1.217 124.066 122.820 0.048 0.000 1.902 83 A HA -0.130 4.197 4.320 0.011 0.000 0.217 83 A C 2.126 179.735 177.584 0.041 0.000 1.181 83 A CA 1.148 53.209 52.037 0.040 0.000 0.623 83 A CB -0.395 18.632 19.000 0.044 0.000 0.818 83 A HN 0.162 nan 8.150 nan 0.000 0.443 84 I N 0.246 120.849 120.570 0.055 0.000 2.202 84 I HA -0.227 3.949 4.170 0.011 0.000 0.242 84 I C 2.836 178.973 176.117 0.033 0.000 1.091 84 I CA 1.861 63.191 61.300 0.050 0.000 1.368 84 I CB -0.636 37.402 38.000 0.063 0.000 1.058 84 I HN 0.520 nan 8.210 nan 0.000 0.410 85 T N -2.009 112.564 114.554 0.032 0.000 2.915 85 T HA -0.106 4.251 4.350 0.011 0.000 0.269 85 T C 1.732 176.437 174.700 0.010 0.000 1.071 85 T CA 1.274 63.386 62.100 0.021 0.000 1.132 85 T CB -0.479 68.403 68.868 0.022 0.000 0.878 85 T HN 0.436 nan 8.240 nan 0.000 0.479 86 S N 0.312 116.016 115.700 0.007 0.000 2.556 86 S HA 0.311 4.788 4.470 0.011 0.000 0.216 86 S C 0.494 175.084 174.600 -0.017 0.000 0.970 86 S CA -0.723 57.472 58.200 -0.009 0.000 0.912 86 S CB -0.594 62.600 63.200 -0.010 0.000 0.790 86 S HN 0.398 nan 8.310 nan 0.000 0.504 87 L N 4.282 125.504 121.223 -0.003 0.000 2.500 87 L HA 0.322 4.669 4.340 0.011 0.000 0.272 87 L C -2.257 174.606 176.870 -0.012 0.000 1.149 87 L CA -1.522 53.317 54.840 -0.003 0.000 0.897 87 L CB 0.257 42.325 42.059 0.015 0.000 1.178 87 L HN -0.036 nan 8.230 nan 0.000 0.473 88 P HA 0.022 nan 4.420 nan 0.000 0.269 88 P C -0.960 176.344 177.300 0.005 0.000 1.601 88 P CA 0.474 63.544 63.100 -0.051 0.000 0.831 88 P CB -0.235 31.393 31.700 -0.119 0.000 1.688 89 K N 0.702 121.121 120.400 0.032 0.000 2.502 89 K HA 0.452 4.779 4.320 0.011 0.000 0.257 89 K C -3.004 173.628 176.600 0.054 0.000 0.938 89 K CA -2.559 53.770 56.287 0.069 0.000 0.819 89 K CB 2.379 34.915 32.500 0.059 0.000 1.333 89 K HN -0.176 nan 8.250 nan 0.000 0.434 90 P HA 0.110 nan 4.420 nan 0.000 0.276 90 P C -0.775 176.521 177.300 -0.005 0.000 1.230 90 P CA -0.399 62.693 63.100 -0.014 0.000 0.776 90 P CB 0.716 32.350 31.700 -0.109 0.000 0.888 91 V N 5.096 125.005 119.914 -0.009 0.000 2.448 91 V HA 0.397 4.524 4.120 0.011 0.000 0.295 91 V C 0.377 176.468 176.094 -0.005 0.000 1.025 91 V CA -0.516 61.788 62.300 0.006 0.000 0.859 91 V CB 1.382 33.221 31.823 0.027 0.000 0.988 91 V HN 0.383 nan 8.190 nan 0.000 0.431 92 I N 3.905 124.472 120.570 -0.005 0.000 2.378 92 I HA 0.679 4.856 4.170 0.011 0.000 0.291 92 I C 0.443 176.575 176.117 0.026 0.000 0.992 92 I CA -0.540 60.750 61.300 -0.016 0.000 1.154 92 I CB 1.824 39.791 38.000 -0.056 0.000 1.315 92 I HN 0.671 nan 8.210 nan 0.000 0.448 93 A N 4.715 127.548 122.820 0.022 0.000 2.274 93 A HA 0.679 5.006 4.320 0.011 0.000 0.309 93 A C 0.342 177.940 177.584 0.023 0.000 1.226 93 A CA -0.439 51.625 52.037 0.045 0.000 0.853 93 A CB 0.522 19.478 19.000 -0.072 0.000 1.146 93 A HN 0.867 nan 8.150 nan 0.000 0.518 94 G N 1.496 110.373 108.800 0.128 0.000 2.404 94 G HA2 0.496 4.463 3.960 0.011 0.000 0.316 94 G HA3 0.496 4.463 3.960 0.011 0.000 0.316 94 G C -0.660 174.398 174.900 0.265 0.000 1.074 94 G CA -0.182 45.041 45.100 0.206 0.000 0.989 94 G HN 0.661 nan 8.290 nan 0.000 0.430 95 V N 5.846 125.819 119.914 0.099 0.000 2.311 95 V HA 0.314 4.440 4.120 0.011 0.000 0.275 95 V C -0.107 175.895 176.094 -0.153 0.000 1.022 95 V CA -0.889 61.299 62.300 -0.186 0.000 0.830 95 V CB 0.513 32.059 31.823 -0.462 0.000 1.012 95 V HN 0.877 nan 8.190 nan 0.000 0.452 96 H N 3.436 122.378 119.070 -0.213 0.000 2.469 96 H HA 0.758 5.321 4.556 0.011 0.000 0.342 96 H C 0.440 175.617 175.328 -0.252 0.000 1.115 96 H CA -0.036 55.781 56.048 -0.386 0.000 1.204 96 H CB 1.650 31.202 29.762 -0.349 0.000 1.492 96 H HN 0.865 nan 8.280 nan 0.000 0.499 97 G N 1.741 110.249 108.800 -0.488 0.000 2.564 97 G HA2 -0.182 3.785 3.960 0.011 0.000 0.273 97 G HA3 -0.182 3.785 3.960 0.011 0.000 0.273 97 G C -0.144 174.331 174.900 -0.709 0.000 1.242 97 G CA 0.559 45.356 45.100 -0.505 0.000 0.951 97 G HN 1.273 nan 8.290 nan 0.000 0.564 98 A N -0.114 122.267 122.820 -0.731 0.000 2.450 98 A HA 0.743 5.070 4.320 0.011 0.000 0.255 98 A C 0.686 177.887 177.584 -0.638 0.000 1.096 98 A CA 1.249 52.667 52.037 -1.030 0.000 0.778 98 A CB 0.370 18.977 19.000 -0.654 0.000 1.031 98 A HN 2.472 nan 8.150 nan 0.000 0.494 99 A N 3.258 125.648 122.820 -0.716 0.000 2.483 99 A HA 0.591 4.917 4.320 0.011 0.000 0.308 99 A C -0.713 176.746 177.584 -0.207 0.000 1.291 99 A CA -0.349 51.492 52.037 -0.326 0.000 0.774 99 A CB 0.496 19.233 19.000 -0.437 0.000 1.134 99 A HN 0.929 nan 8.150 nan 0.000 0.471 100 V N 2.224 122.059 119.914 -0.131 0.000 2.604 100 V HA 0.777 4.903 4.120 0.011 0.000 0.305 100 V C 1.127 177.119 176.094 -0.170 0.000 1.043 100 V CA 0.570 62.799 62.300 -0.119 0.000 0.888 100 V CB 0.987 32.748 31.823 -0.103 0.000 0.995 100 V HN 1.884 nan 8.190 nan 0.000 0.429 101 G N 3.940 112.534 108.800 -0.343 0.000 2.591 101 G HA2 -0.389 3.578 3.960 0.011 0.000 0.298 101 G HA3 -0.389 3.578 3.960 0.011 0.000 0.298 101 G C 0.684 175.593 174.900 0.015 0.000 1.195 101 G CA 1.236 45.868 45.100 -0.781 0.000 0.989 101 G HN 0.982 nan 8.290 nan 0.000 0.551 102 F N 3.142 123.152 119.950 0.101 0.000 2.250 102 F HA 0.054 4.589 4.527 0.012 0.000 0.301 102 F C 2.623 178.511 175.800 0.145 0.000 1.077 102 F CA 2.508 60.632 58.000 0.207 0.000 1.348 102 F CB -0.642 38.452 39.000 0.156 0.000 1.040 102 F HN 0.565 nan 8.300 nan 0.000 0.509 103 G N -0.862 107.942 108.800 0.007 0.000 2.432 103 G HA2 -0.329 3.638 3.960 0.011 0.000 0.219 103 G HA3 -0.329 3.638 3.960 0.011 0.000 0.219 103 G C 1.930 176.868 174.900 0.063 0.000 1.135 103 G CA 0.975 46.086 45.100 0.017 0.000 0.767 103 G HN 0.546 nan 8.290 nan 0.000 0.550 104 C N 0.752 120.074 119.300 0.038 0.000 2.462 104 C HA -0.018 4.448 4.460 0.011 0.000 0.278 104 C C 3.328 178.344 174.990 0.044 0.000 1.253 104 C CA 1.754 60.846 59.018 0.124 0.000 1.713 104 C CB -0.904 26.945 27.740 0.182 0.000 2.049 104 C HN 0.416 nan 8.230 nan 0.000 0.477 105 S N 0.989 116.659 115.700 -0.048 0.000 2.374 105 S HA -0.226 4.250 4.470 0.011 0.000 0.227 105 S C 1.598 176.048 174.600 -0.249 0.000 1.037 105 S CA 1.730 59.852 58.200 -0.130 0.000 1.024 105 S CB -0.694 62.433 63.200 -0.121 0.000 0.861 105 S HN 0.619 nan 8.310 nan 0.000 0.456 106 L N 2.050 122.974 121.223 -0.499 0.000 1.989 106 L HA -0.072 4.275 4.340 0.011 0.000 0.211 106 L C 2.461 179.355 176.870 0.040 0.000 1.071 106 L CA 1.992 56.663 54.840 -0.282 0.000 0.749 106 L CB -1.185 40.714 42.059 -0.267 0.000 0.890 106 L HN 0.252 nan 8.230 nan 0.000 0.431 107 A N -0.460 122.431 122.820 0.118 0.000 1.865 107 A HA -0.192 4.135 4.320 0.011 0.000 0.217 107 A C 2.215 179.793 177.584 -0.010 0.000 1.191 107 A CA 2.148 54.181 52.037 -0.007 0.000 0.623 107 A CB -1.063 17.870 19.000 -0.111 0.000 0.826 107 A HN 0.512 nan 8.150 nan 0.000 0.444 108 L N -0.843 120.374 121.223 -0.011 0.000 2.465 108 L HA -0.072 4.275 4.340 0.011 0.000 0.224 108 L C 2.783 179.643 176.870 -0.017 0.000 1.145 108 L CA 0.574 55.393 54.840 -0.034 0.000 0.834 108 L CB -0.478 41.559 42.059 -0.037 0.000 0.944 108 L HN 0.462 nan 8.230 nan 0.000 0.451 109 A N -0.805 122.012 122.820 -0.006 0.000 2.066 109 A HA -0.056 4.271 4.320 0.011 0.000 0.218 109 A C 1.344 178.937 177.584 0.016 0.000 1.157 109 A CA 0.193 52.236 52.037 0.010 0.000 0.670 109 A CB -0.573 18.441 19.000 0.023 0.000 0.804 109 A HN 0.437 nan 8.150 nan 0.000 0.453 110 C N 0.462 119.773 119.300 0.017 0.000 2.649 110 C HA 0.152 4.618 4.460 0.011 0.000 0.377 110 C C 1.472 176.463 174.990 0.002 0.000 1.321 110 C CA -0.418 58.612 59.018 0.019 0.000 2.368 110 C CB 0.143 27.901 27.740 0.029 0.000 2.597 110 C HN 0.598 nan 8.230 nan 0.000 0.678 111 D N 0.147 120.544 120.400 -0.005 0.000 2.149 111 D HA 0.044 4.691 4.640 0.011 0.000 0.201 111 D C 0.201 176.492 176.300 -0.015 0.000 0.972 111 D CA 1.371 55.360 54.000 -0.019 0.000 0.835 111 D CB 0.167 40.942 40.800 -0.042 0.000 0.966 111 D HN 0.431 nan 8.370 nan 0.000 0.476 112 L N 0.261 121.476 121.223 -0.013 0.000 2.388 112 L HA 0.446 4.793 4.340 0.011 0.000 0.264 112 L C -0.947 175.932 176.870 0.015 0.000 0.998 112 L CA -0.819 54.033 54.840 0.021 0.000 0.817 112 L CB 3.352 45.404 42.059 -0.011 0.000 1.338 112 L HN -0.361 nan 8.230 nan 0.000 0.414 113 V N 2.733 122.684 119.914 0.062 0.000 2.525 113 V HA 0.383 4.510 4.120 0.011 0.000 0.299 113 V C -0.460 175.693 176.094 0.100 0.000 1.034 113 V CA -0.620 61.704 62.300 0.041 0.000 0.863 113 V CB 2.264 34.093 31.823 0.010 0.000 0.999 113 V HN 0.403 nan 8.190 nan 0.000 0.423 114 V N 4.432 124.385 119.914 0.065 0.000 2.311 114 V HA 0.713 4.840 4.120 0.011 0.000 0.275 114 V C 0.516 176.753 176.094 0.240 0.000 1.022 114 V CA -0.469 61.897 62.300 0.110 0.000 0.830 114 V CB 1.372 33.180 31.823 -0.024 0.000 1.012 114 V HN 0.940 nan 8.190 nan 0.000 0.452 115 A N 4.396 127.346 122.820 0.216 0.000 2.276 115 A HA 0.861 5.188 4.320 0.011 0.000 0.316 115 A C 0.528 178.173 177.584 0.101 0.000 1.229 115 A CA -0.190 51.946 52.037 0.165 0.000 0.851 115 A CB 0.870 20.002 19.000 0.219 0.000 1.165 115 A HN 1.197 nan 8.150 nan 0.000 0.513 116 A N 4.040 126.753 122.820 -0.178 0.000 2.425 116 A HA 0.545 4.872 4.320 0.011 0.000 0.242 116 A C -1.317 176.190 177.584 -0.128 0.000 1.077 116 A CA -1.068 50.776 52.037 -0.322 0.000 0.781 116 A CB -0.186 18.335 19.000 -0.798 0.000 1.020 116 A HN 0.595 nan 8.150 nan 0.000 0.494 117 P HA -0.099 nan 4.420 nan 0.000 0.220 117 P C 0.930 178.208 177.300 -0.036 0.000 1.148 117 P CA 2.044 65.121 63.100 -0.038 0.000 0.803 117 P CB 0.153 31.840 31.700 -0.023 0.000 0.782 118 A N -0.631 122.155 122.820 -0.056 0.000 2.345 118 A HA 0.222 4.548 4.320 0.011 0.000 0.225 118 A C 1.092 178.670 177.584 -0.011 0.000 1.243 118 A CA 0.023 52.047 52.037 -0.022 0.000 0.875 118 A CB -0.760 18.229 19.000 -0.018 0.000 0.929 118 A HN 0.282 nan 8.150 nan 0.000 0.502 119 S N 0.004 115.642 115.700 -0.103 0.000 2.600 119 S HA 0.541 5.018 4.470 0.011 0.000 0.265 119 S C -0.288 174.235 174.600 -0.127 0.000 1.325 119 S CA 0.126 58.185 58.200 -0.235 0.000 1.002 119 S CB 0.303 63.290 63.200 -0.356 0.000 0.921 119 S HN 1.103 nan 8.310 nan 0.000 0.554 120 Y N -2.084 117.939 120.300 -0.462 0.000 2.656 120 Y HA 0.782 5.339 4.550 0.012 0.000 0.334 120 Y C -1.968 173.529 175.900 -0.672 0.000 1.179 120 Y CA -2.038 55.838 58.100 -0.373 0.000 1.050 120 Y CB 0.721 39.082 38.460 -0.165 0.000 1.308 120 Y HN 0.542 nan 8.280 nan 0.000 0.456 121 F N 1.634 121.639 119.950 0.093 0.000 2.547 121 F HA 0.637 5.171 4.527 0.010 0.000 0.316 121 F C -0.456 175.415 175.800 0.120 0.000 1.121 121 F CA -0.536 57.478 58.000 0.024 0.000 0.911 121 F CB 2.467 41.464 39.000 -0.005 0.000 1.179 121 F HN 0.667 nan 8.300 nan 0.000 0.443 122 Q N 3.649 123.585 119.800 0.227 0.000 2.320 122 Q HA 0.479 4.826 4.340 0.011 0.000 0.272 122 Q C -1.997 174.077 176.000 0.123 0.000 1.023 122 Q CA -0.643 55.276 55.803 0.192 0.000 0.855 122 Q CB 2.193 31.054 28.738 0.204 0.000 1.367 122 Q HN 0.811 nan 8.270 nan 0.000 0.406 123 L N 3.430 124.753 121.223 0.166 0.000 2.397 123 L HA 0.455 4.802 4.340 0.011 0.000 0.263 123 L C 0.735 177.679 176.870 0.123 0.000 1.136 123 L CA -0.153 54.824 54.840 0.228 0.000 1.019 123 L CB 0.692 42.982 42.059 0.384 0.000 1.352 123 L HN 0.814 nan 8.230 nan 0.000 0.420 124 A N 1.307 124.041 122.820 -0.144 0.000 2.238 124 A HA 0.077 4.404 4.320 0.011 0.000 0.208 124 A C 1.601 179.146 177.584 -0.066 0.000 1.177 124 A CA 0.149 52.135 52.037 -0.085 0.000 0.804 124 A CB -0.377 18.552 19.000 -0.119 0.000 0.823 124 A HN 0.597 nan 8.150 nan 0.000 0.482 125 F N 1.076 121.052 119.950 0.042 0.000 2.120 125 F HA -0.241 4.293 4.527 0.011 0.000 0.300 125 F C 2.864 178.681 175.800 0.028 0.000 1.095 125 F CA 1.940 59.957 58.000 0.028 0.000 1.249 125 F CB -1.070 37.943 39.000 0.022 0.000 0.995 125 F HN 0.359 nan 8.300 nan 0.000 0.480 126 T N -1.741 112.948 114.554 0.224 0.000 3.035 126 T HA -0.076 4.281 4.350 0.011 0.000 0.268 126 T C 1.819 176.575 174.700 0.093 0.000 1.109 126 T CA 0.548 62.693 62.100 0.074 0.000 1.119 126 T CB -0.418 68.467 68.868 0.029 0.000 0.900 126 T HN 0.265 nan 8.240 nan 0.000 0.503 127 R N 1.102 121.711 120.500 0.181 0.000 2.193 127 R HA 0.016 4.363 4.340 0.011 0.000 0.229 127 R C 2.099 178.648 176.300 0.414 0.000 1.110 127 R CA 1.434 57.707 56.100 0.287 0.000 0.988 127 R CB -0.464 29.946 30.300 0.183 0.000 0.871 127 R HN 0.592 nan 8.270 nan 0.000 0.458 128 V N -4.165 115.935 119.914 0.310 0.000 3.427 128 V HA 0.473 4.600 4.120 0.011 0.000 0.305 128 V C 0.823 177.166 176.094 0.415 0.000 1.412 128 V CA 0.333 62.852 62.300 0.365 0.000 1.086 128 V CB 0.461 32.405 31.823 0.201 0.000 0.964 128 V HN 0.327 nan 8.190 nan 0.000 0.439 129 G N 0.714 109.606 108.800 0.153 0.000 2.132 129 G HA2 -0.193 3.774 3.960 0.011 0.000 0.228 129 G HA3 -0.193 3.774 3.960 0.011 0.000 0.228 129 G C -0.254 174.665 174.900 0.031 0.000 1.000 129 G CA 0.487 45.531 45.100 -0.093 0.000 0.693 129 G HN 0.579 nan 8.290 nan 0.000 0.515 130 L N -0.391 120.885 121.223 0.089 0.000 2.271 130 L HA 0.891 5.238 4.340 0.011 0.000 0.265 130 L C 0.926 177.816 176.870 0.033 0.000 1.013 130 L CA -1.440 53.434 54.840 0.055 0.000 0.820 130 L CB 1.624 43.755 42.059 0.119 0.000 1.352 130 L HN 0.384 nan 8.230 nan 0.000 0.443 131 M N -0.633 118.916 119.600 -0.086 0.000 2.762 131 M HA 0.666 5.153 4.480 0.011 0.000 0.306 131 M C -2.693 173.204 176.300 -0.672 0.000 1.223 131 M CA -1.953 53.217 55.300 -0.217 0.000 0.896 131 M CB 1.370 33.861 32.600 -0.182 0.000 1.684 131 M HN 0.059 nan 8.290 nan 0.000 0.491 132 P HA 0.156 nan 4.420 nan 0.000 0.269 132 P C -1.661 175.151 177.300 -0.812 0.000 1.215 132 P CA 0.211 62.525 63.100 -1.312 0.000 0.780 132 P CB 0.405 31.819 31.700 -0.477 0.000 0.898 133 D N -0.783 119.243 120.400 -0.624 0.000 2.798 133 D HA 0.466 5.113 4.640 0.011 0.000 0.308 133 D C 0.790 177.175 176.300 0.141 0.000 1.187 133 D CA -0.472 53.446 54.000 -0.136 0.000 1.033 133 D CB 0.021 40.804 40.800 -0.029 0.000 1.445 133 D HN 0.538 nan 8.370 nan 0.000 0.550 134 G N -1.769 107.167 108.800 0.226 0.000 2.212 134 G HA2 0.057 4.024 3.960 0.011 0.000 0.266 134 G HA3 0.057 4.024 3.960 0.011 0.000 0.266 134 G C 1.195 176.206 174.900 0.185 0.000 0.978 134 G CA 1.057 46.385 45.100 0.379 0.000 0.632 134 G HN 1.875 nan 8.290 nan 0.000 0.537 135 G N -0.869 107.982 108.800 0.085 0.000 2.159 135 G HA2 0.162 4.128 3.960 0.011 0.000 0.227 135 G HA3 0.162 4.128 3.960 0.011 0.000 0.227 135 G C 1.657 176.574 174.900 0.029 0.000 0.986 135 G CA 1.207 46.332 45.100 0.042 0.000 0.651 135 G HN 2.055 nan 8.290 nan 0.000 0.523 136 A N 0.583 123.425 122.820 0.037 0.000 1.958 136 A HA 0.037 4.364 4.320 0.011 0.000 0.221 136 A C 2.602 180.191 177.584 0.007 0.000 1.178 136 A CA 2.837 54.894 52.037 0.033 0.000 0.642 136 A CB -0.699 18.343 19.000 0.069 0.000 0.816 136 A HN 1.197 nan 8.150 nan 0.000 0.453 137 S N -0.414 115.271 115.700 -0.024 0.000 2.419 137 S HA 0.036 4.513 4.470 0.011 0.000 0.233 137 S C 2.079 176.669 174.600 -0.017 0.000 1.016 137 S CA 1.081 59.264 58.200 -0.029 0.000 0.974 137 S CB -0.289 62.881 63.200 -0.051 0.000 0.786 137 S HN 0.831 nan 8.310 nan 0.000 0.492 138 A N 0.977 123.791 122.820 -0.010 0.000 1.984 138 A HA 0.278 4.605 4.320 0.011 0.000 0.214 138 A C 2.008 179.590 177.584 -0.004 0.000 1.173 138 A CA 0.434 52.466 52.037 -0.007 0.000 0.673 138 A CB -0.365 18.633 19.000 -0.003 0.000 0.830 138 A HN 0.413 nan 8.150 nan 0.000 0.453 139 L N -0.704 120.521 121.223 0.003 0.000 2.044 139 L HA -0.062 4.285 4.340 0.011 0.000 0.205 139 L C 2.484 179.353 176.870 -0.002 0.000 1.075 139 L CA 0.863 55.705 54.840 0.002 0.000 0.747 139 L CB -0.555 41.509 42.059 0.008 0.000 0.903 139 L HN 0.306 nan 8.230 nan 0.000 0.435 140 L N -0.339 120.887 121.223 0.006 0.000 2.046 140 L HA -0.141 4.206 4.340 0.011 0.000 0.208 140 L C -0.282 176.580 176.870 -0.012 0.000 1.077 140 L CA 1.399 56.243 54.840 0.008 0.000 0.747 140 L CB -1.359 40.721 42.059 0.035 0.000 0.896 140 L HN 0.196 nan 8.230 nan 0.000 0.432 141 P HA -0.131 nan 4.420 nan 0.000 0.221 141 P C 1.399 178.676 177.300 -0.038 0.000 1.150 141 P CA 1.081 64.159 63.100 -0.037 0.000 0.800 141 P CB 0.119 31.799 31.700 -0.034 0.000 0.787 142 L N -2.138 119.068 121.223 -0.028 0.000 2.599 142 L HA 0.034 4.381 4.340 0.011 0.000 0.230 142 L C 1.821 178.674 176.870 -0.030 0.000 1.141 142 L CA 1.033 55.857 54.840 -0.027 0.000 0.877 142 L CB -0.657 41.391 42.059 -0.018 0.000 1.009 142 L HN -0.042 nan 8.230 nan 0.000 0.447 143 L N -1.250 119.954 121.223 -0.030 0.000 2.435 143 L HA 0.180 4.527 4.340 0.011 0.000 0.195 143 L C 1.692 178.542 176.870 -0.034 0.000 1.072 143 L CA 0.512 55.333 54.840 -0.031 0.000 0.833 143 L CB 0.047 42.091 42.059 -0.025 0.000 1.081 143 L HN 0.183 nan 8.230 nan 0.000 0.485 144 I N -3.343 117.201 120.570 -0.043 0.000 4.240 144 I HA 0.581 4.758 4.170 0.011 0.000 0.331 144 I C 0.658 176.672 176.117 -0.172 0.000 1.381 144 I CA -0.100 61.148 61.300 -0.088 0.000 1.136 144 I CB 0.639 38.618 38.000 -0.035 0.000 1.137 144 I HN 0.168 nan 8.210 nan 0.000 0.411 145 G N 2.399 111.128 108.800 -0.119 0.000 2.746 145 G HA2 -0.250 3.717 3.960 0.011 0.000 0.685 145 G HA3 -0.250 3.717 3.960 0.011 0.000 0.685 145 G C 0.232 175.060 174.900 -0.120 0.000 1.350 145 G CA 0.096 45.123 45.100 -0.121 0.000 0.837 145 G HN 0.472 nan 8.290 nan 0.000 0.564 146 R N 0.397 120.839 120.500 -0.097 0.000 2.090 146 R HA 0.156 4.503 4.340 0.011 0.000 0.228 146 R C 2.943 179.188 176.300 -0.091 0.000 1.110 146 R CA 2.270 58.323 56.100 -0.078 0.000 0.973 146 R CB -0.442 29.823 30.300 -0.060 0.000 0.869 146 R HN 1.087 nan 8.270 nan 0.000 0.440 147 A N 0.929 123.677 122.820 -0.119 0.000 1.897 147 A HA -0.087 4.240 4.320 0.011 0.000 0.215 147 A C 2.134 179.622 177.584 -0.160 0.000 1.181 147 A CA 1.043 53.008 52.037 -0.121 0.000 0.620 147 A CB -0.306 18.619 19.000 -0.124 0.000 0.821 147 A HN 0.310 nan 8.150 nan 0.000 0.443 148 R N -0.805 119.531 120.500 -0.273 0.000 2.115 148 R HA -0.060 4.287 4.340 0.011 0.000 0.230 148 R C 2.214 178.417 176.300 -0.162 0.000 1.111 148 R CA 1.732 57.594 56.100 -0.396 0.000 0.976 148 R CB -0.556 29.203 30.300 -0.903 0.000 0.870 148 R HN 0.529 nan 8.270 nan 0.000 0.445 149 T N -0.094 114.398 114.554 -0.103 0.000 2.674 149 T HA -0.177 4.180 4.350 0.011 0.000 0.265 149 T C 1.886 176.589 174.700 0.005 0.000 1.039 149 T CA 1.677 63.768 62.100 -0.014 0.000 1.150 149 T CB -0.342 68.514 68.868 -0.020 0.000 0.864 149 T HN 0.210 nan 8.240 nan 0.000 0.427 150 S N 0.728 116.415 115.700 -0.022 0.000 2.365 150 S HA -0.197 4.280 4.470 0.011 0.000 0.225 150 S C 2.201 176.809 174.600 0.015 0.000 1.039 150 S CA 1.625 59.820 58.200 -0.008 0.000 1.033 150 S CB -0.286 62.900 63.200 -0.023 0.000 0.887 150 S HN 0.420 nan 8.310 nan 0.000 0.447 151 R N -0.032 120.474 120.500 0.009 0.000 2.080 151 R HA -0.072 4.275 4.340 0.011 0.000 0.236 151 R C 2.545 178.902 176.300 0.095 0.000 1.137 151 R CA 2.109 58.236 56.100 0.045 0.000 0.943 151 R CB -0.347 29.977 30.300 0.041 0.000 0.846 151 R HN 0.476 nan 8.270 nan 0.000 0.431 152 M N -0.401 119.276 119.600 0.127 0.000 2.149 152 M HA -0.166 4.321 4.480 0.011 0.000 0.261 152 M C 2.389 178.779 176.300 0.151 0.000 1.064 152 M CA 1.901 57.306 55.300 0.174 0.000 1.102 152 M CB -0.178 32.553 32.600 0.217 0.000 1.369 152 M HN 0.352 nan 8.290 nan 0.000 0.408 153 A N -0.178 122.713 122.820 0.118 0.000 1.872 153 A HA -0.076 4.250 4.320 0.011 0.000 0.214 153 A C 2.067 179.707 177.584 0.093 0.000 1.187 153 A CA 1.279 53.385 52.037 0.114 0.000 0.614 153 A CB -0.439 18.596 19.000 0.059 0.000 0.826 153 A HN 0.439 nan 8.150 nan 0.000 0.442 154 M N -0.305 119.334 119.600 0.065 0.000 2.349 154 M HA -0.062 4.425 4.480 0.011 0.000 0.266 154 M C 2.097 178.435 176.300 0.063 0.000 1.076 154 M CA 1.686 57.014 55.300 0.048 0.000 1.126 154 M CB -0.109 32.508 32.600 0.028 0.000 1.392 154 M HN 0.660 nan 8.290 nan 0.000 0.440 155 T N -3.018 111.584 114.554 0.080 0.000 3.014 155 T HA 0.414 4.771 4.350 0.011 0.000 0.250 155 T C 1.063 175.822 174.700 0.099 0.000 1.060 155 T CA 0.396 62.547 62.100 0.085 0.000 1.040 155 T CB 0.074 68.992 68.868 0.084 0.000 0.971 155 T HN 0.375 nan 8.240 nan 0.000 0.497 156 A N 0.969 123.858 122.820 0.115 0.000 2.783 156 A HA -0.191 4.136 4.320 0.011 0.000 0.292 156 A C 0.105 177.750 177.584 0.102 0.000 1.495 156 A CA 1.055 53.165 52.037 0.120 0.000 0.787 156 A CB -2.526 16.544 19.000 0.117 0.000 1.017 156 A HN 0.786 nan 8.150 nan 0.000 0.516 157 E N -0.217 120.047 120.200 0.105 0.000 2.373 157 E HA 0.357 4.714 4.350 0.011 0.000 0.263 157 E C 0.266 176.917 176.600 0.086 0.000 1.073 157 E CA -0.414 56.035 56.400 0.081 0.000 0.894 157 E CB 0.548 30.302 29.700 0.089 0.000 1.008 157 E HN 0.490 nan 8.360 nan 0.000 0.420 158 K N 2.149 122.562 120.400 0.023 0.000 2.276 158 K HA 0.216 4.543 4.320 0.011 0.000 0.283 158 K C -0.493 176.124 176.600 0.028 0.000 1.044 158 K CA -0.357 55.940 56.287 0.017 0.000 0.944 158 K CB 0.616 32.962 32.500 -0.256 0.000 1.012 158 K HN 0.270 nan 8.250 nan 0.000 0.472 159 I N 3.206 123.841 120.570 0.109 0.000 2.330 159 I HA 0.046 4.223 4.170 0.011 0.000 0.289 159 I C 0.800 176.967 176.117 0.083 0.000 1.001 159 I CA -0.438 60.865 61.300 0.005 0.000 1.193 159 I CB 0.683 38.654 38.000 -0.049 0.000 1.345 159 I HN 0.662 nan 8.210 nan 0.000 0.461 160 S N 4.706 120.395 115.700 -0.019 0.000 2.576 160 S HA 0.241 4.718 4.470 0.011 0.000 0.272 160 S C 1.462 176.119 174.600 0.095 0.000 1.352 160 S CA 0.088 58.311 58.200 0.039 0.000 1.021 160 S CB 1.124 64.306 63.200 -0.029 0.000 0.887 160 S HN 0.725 nan 8.310 nan 0.000 0.542 161 A N 2.851 125.761 122.820 0.150 0.000 1.892 161 A HA 0.026 4.353 4.320 0.011 0.000 0.218 161 A C 2.491 180.131 177.584 0.092 0.000 1.188 161 A CA 2.226 54.382 52.037 0.198 0.000 0.631 161 A CB -1.795 17.281 19.000 0.127 0.000 0.822 161 A HN 1.473 nan 8.150 nan 0.000 0.447 162 A N -1.184 121.656 122.820 0.033 0.000 1.883 162 A HA -0.128 4.199 4.320 0.011 0.000 0.217 162 A C 2.339 179.916 177.584 -0.013 0.000 1.186 162 A CA 2.484 54.538 52.037 0.028 0.000 0.624 162 A CB -1.354 17.648 19.000 0.002 0.000 0.822 162 A HN 0.462 nan 8.150 nan 0.000 0.444 163 T N 0.198 114.662 114.554 -0.151 0.000 2.737 163 T HA 0.034 4.391 4.350 0.011 0.000 0.265 163 T C 2.260 176.624 174.700 -0.560 0.000 1.038 163 T CA 1.524 63.377 62.100 -0.413 0.000 1.144 163 T CB -0.533 67.984 68.868 -0.585 0.000 0.866 163 T HN 0.618 nan 8.240 nan 0.000 0.434 164 A N 1.300 123.901 122.820 -0.365 0.000 1.892 164 A HA -0.132 4.195 4.320 0.011 0.000 0.218 164 A C 2.020 179.553 177.584 -0.086 0.000 1.188 164 A CA 1.722 53.597 52.037 -0.269 0.000 0.631 164 A CB -1.095 17.736 19.000 -0.282 0.000 0.822 164 A HN 0.481 nan 8.150 nan 0.000 0.447 165 F N 0.643 120.507 119.950 -0.143 0.000 2.102 165 F HA -0.164 4.368 4.527 0.008 0.000 0.298 165 F C 2.269 178.052 175.800 -0.029 0.000 1.105 165 F CA 2.204 60.160 58.000 -0.073 0.000 1.239 165 F CB -0.313 38.660 39.000 -0.046 0.000 0.991 165 F HN 0.452 nan 8.300 nan 0.000 0.474 166 E N -0.791 119.402 120.200 -0.012 0.000 2.110 166 E HA -0.253 4.104 4.350 0.011 0.000 0.193 166 E C 1.939 178.585 176.600 0.077 0.000 0.988 166 E CA 1.518 57.897 56.400 -0.035 0.000 0.804 166 E CB -0.465 29.269 29.700 0.057 0.000 0.745 166 E HN 0.516 nan 8.360 nan 0.000 0.458 167 W N 0.035 121.270 121.300 -0.109 0.000 2.699 167 W HA 0.196 4.858 4.660 0.004 0.000 0.249 167 W C 1.515 177.944 176.519 -0.149 0.000 1.280 167 W CA 1.165 58.446 57.345 -0.107 0.000 1.345 167 W CB -0.411 29.006 29.460 -0.072 0.000 1.128 167 W HN 0.352 nan 8.180 nan 0.000 0.642 168 G N 0.012 108.806 108.800 -0.010 0.000 2.136 168 G HA2 -0.371 3.596 3.960 0.011 0.000 0.242 168 G HA3 -0.371 3.596 3.960 0.011 0.000 0.242 168 G C 1.082 175.953 174.900 -0.049 0.000 0.989 168 G CA 0.415 45.461 45.100 -0.091 0.000 0.682 168 G HN 0.307 nan 8.290 nan 0.000 0.522 169 M N -0.040 119.551 119.600 -0.016 0.000 2.175 169 M HA 0.249 4.736 4.480 0.011 0.000 0.264 169 M C 1.332 177.541 176.300 -0.151 0.000 1.063 169 M CA 1.819 57.076 55.300 -0.073 0.000 1.119 169 M CB -0.039 32.489 32.600 -0.119 0.000 1.377 169 M HN 0.601 nan 8.290 nan 0.000 0.415 170 I N -3.775 116.719 120.570 -0.126 0.000 2.828 170 I HA 0.353 4.530 4.170 0.011 0.000 0.302 170 I C 0.936 177.093 176.117 0.066 0.000 1.101 170 I CA -0.690 60.565 61.300 -0.074 0.000 1.031 170 I CB 1.833 39.752 38.000 -0.135 0.000 1.231 170 I HN -0.032 nan 8.210 nan 0.000 0.427 171 S N 1.791 117.557 115.700 0.110 0.000 2.406 171 S HA 0.027 4.504 4.470 0.011 0.000 0.228 171 S C 0.323 175.021 174.600 0.163 0.000 1.020 171 S CA 0.801 59.079 58.200 0.131 0.000 0.965 171 S CB -0.569 62.749 63.200 0.198 0.000 0.798 171 S HN 0.833 nan 8.310 nan 0.000 0.488 172 H N -0.627 118.568 119.070 0.210 0.000 2.771 172 H HA 0.733 5.296 4.556 0.012 0.000 0.361 172 H C -1.391 173.907 175.328 -0.051 0.000 1.108 172 H CA -0.726 55.379 56.048 0.096 0.000 1.201 172 H CB 1.613 31.392 29.762 0.029 0.000 1.681 172 H HN 0.226 nan 8.280 nan 0.000 0.534 173 I N 1.907 122.298 120.570 -0.298 0.000 2.603 173 I HA 0.566 4.743 4.170 0.011 0.000 0.300 173 I C -0.348 175.657 176.117 -0.188 0.000 1.017 173 I CA -0.179 60.921 61.300 -0.333 0.000 1.098 173 I CB 1.786 39.330 38.000 -0.759 0.000 1.279 173 I HN 0.806 nan 8.210 nan 0.000 0.437 174 T N 2.309 116.831 114.554 -0.054 0.000 2.930 174 T HA 0.910 5.266 4.350 0.011 0.000 0.290 174 T C -0.528 174.162 174.700 -0.017 0.000 1.052 174 T CA -0.458 61.642 62.100 -0.001 0.000 1.017 174 T CB 1.451 70.396 68.868 0.129 0.000 1.137 174 T HN 0.747 nan 8.240 nan 0.000 0.511 175 S N 0.120 115.816 115.700 -0.007 0.000 2.627 175 S HA 0.889 5.366 4.470 0.011 0.000 0.283 175 S C 0.531 175.138 174.600 0.010 0.000 1.127 175 S CA -0.274 57.920 58.200 -0.009 0.000 0.863 175 S CB 1.013 64.195 63.200 -0.031 0.000 1.121 175 S HN 2.428 nan 8.310 nan 0.000 0.479 176 A N 1.710 124.534 122.820 0.007 0.000 5.471 176 A HA -0.209 4.118 4.320 0.011 0.000 0.292 176 A C 0.640 178.239 177.584 0.025 0.000 2.024 176 A CA 1.294 53.338 52.037 0.011 0.000 0.716 176 A CB -2.259 16.746 19.000 0.008 0.000 1.221 176 A HN 1.669 nan 8.150 nan 0.000 0.364 177 D N 0.222 120.638 120.400 0.027 0.000 2.395 177 D HA 0.262 4.909 4.640 0.011 0.000 0.226 177 D C 0.728 177.059 176.300 0.051 0.000 1.146 177 D CA 0.796 54.820 54.000 0.039 0.000 0.830 177 D CB -0.164 40.651 40.800 0.026 0.000 0.958 177 D HN 0.714 nan 8.370 nan 0.000 0.501 178 E N -0.760 119.472 120.200 0.053 0.000 2.479 178 E HA -0.058 4.299 4.350 0.011 0.000 0.193 178 E C 0.916 177.549 176.600 0.056 0.000 1.049 178 E CA -0.267 56.156 56.400 0.039 0.000 0.870 178 E CB -0.074 29.637 29.700 0.017 0.000 0.944 178 E HN 0.262 nan 8.360 nan 0.000 0.492 179 Y N 2.688 122.977 120.300 -0.018 0.000 2.040 179 Y HA -0.345 4.211 4.550 0.011 0.000 0.275 179 Y C 1.976 177.863 175.900 -0.023 0.000 1.171 179 Y CA 1.985 60.074 58.100 -0.018 0.000 1.123 179 Y CB 0.024 38.481 38.460 -0.006 0.000 0.963 179 Y HN -0.035 nan 8.280 nan 0.000 0.493 180 E N -0.258 119.810 120.200 -0.220 0.000 2.077 180 E HA -0.174 4.183 4.350 0.011 0.000 0.193 180 E C 2.421 178.889 176.600 -0.221 0.000 0.989 180 E CA 1.389 57.609 56.400 -0.300 0.000 0.800 180 E CB -0.514 29.131 29.700 -0.092 0.000 0.746 180 E HN 0.478 nan 8.360 nan 0.000 0.452 181 S N 0.752 116.378 115.700 -0.124 0.000 2.353 181 S HA -0.128 4.349 4.470 0.011 0.000 0.222 181 S C 2.321 176.854 174.600 -0.112 0.000 1.035 181 S CA 1.225 59.370 58.200 -0.093 0.000 1.025 181 S CB -0.279 62.891 63.200 -0.050 0.000 0.902 181 S HN 0.054 nan 8.310 nan 0.000 0.440 182 V N 2.037 121.880 119.914 -0.120 0.000 2.255 182 V HA -0.176 3.950 4.120 0.011 0.000 0.247 182 V C 2.296 178.281 176.094 -0.182 0.000 1.051 182 V CA 1.831 64.061 62.300 -0.116 0.000 1.018 182 V CB -0.753 31.025 31.823 -0.074 0.000 0.641 182 V HN 0.387 nan 8.190 nan 0.000 0.445 183 L N 0.057 121.105 121.223 -0.292 0.000 2.013 183 L HA -0.200 4.147 4.340 0.011 0.000 0.212 183 L C 2.456 179.200 176.870 -0.211 0.000 1.073 183 L CA 2.676 57.326 54.840 -0.315 0.000 0.753 183 L CB -1.097 40.654 42.059 -0.514 0.000 0.890 183 L HN 0.364 nan 8.230 nan 0.000 0.432 184 T N -0.344 114.099 114.554 -0.185 0.000 2.684 184 T HA -0.180 4.177 4.350 0.011 0.000 0.267 184 T C 1.480 176.126 174.700 -0.089 0.000 1.036 184 T CA 1.670 63.700 62.100 -0.118 0.000 1.148 184 T CB -0.397 68.413 68.868 -0.097 0.000 0.863 184 T HN 0.441 nan 8.240 nan 0.000 0.436 185 D N 0.611 120.959 120.400 -0.086 0.000 2.117 185 D HA -0.039 4.608 4.640 0.011 0.000 0.198 185 D C 2.293 178.557 176.300 -0.060 0.000 0.982 185 D CA 0.594 54.561 54.000 -0.056 0.000 0.828 185 D CB -0.640 40.135 40.800 -0.042 0.000 0.967 185 D HN 0.201 nan 8.370 nan 0.000 0.464 186 V N 0.981 120.832 119.914 -0.105 0.000 2.295 186 V HA -0.212 3.915 4.120 0.011 0.000 0.246 186 V C 2.513 178.545 176.094 -0.102 0.000 1.049 186 V CA 1.095 63.314 62.300 -0.136 0.000 1.024 186 V CB -0.453 31.197 31.823 -0.288 0.000 0.648 186 V HN 0.119 nan 8.190 nan 0.000 0.447 187 L N 0.089 121.251 121.223 -0.102 0.000 2.046 187 L HA -0.161 4.186 4.340 0.011 0.000 0.208 187 L C 2.626 179.479 176.870 -0.028 0.000 1.077 187 L CA 1.999 56.799 54.840 -0.066 0.000 0.747 187 L CB -0.701 41.317 42.059 -0.068 0.000 0.896 187 L HN 0.192 nan 8.230 nan 0.000 0.432 188 R N -1.230 119.254 120.500 -0.027 0.000 2.081 188 R HA -0.168 4.179 4.340 0.011 0.000 0.235 188 R C 2.456 178.768 176.300 0.020 0.000 1.131 188 R CA 1.697 57.795 56.100 -0.003 0.000 0.960 188 R CB -0.461 29.834 30.300 -0.009 0.000 0.856 188 R HN 0.505 nan 8.270 nan 0.000 0.436 189 S N -0.310 115.400 115.700 0.017 0.000 2.368 189 S HA -0.064 4.413 4.470 0.011 0.000 0.224 189 S C 1.990 176.648 174.600 0.096 0.000 1.029 189 S CA 1.305 59.535 58.200 0.049 0.000 0.988 189 S CB -0.099 63.125 63.200 0.040 0.000 0.838 189 S HN 0.218 nan 8.310 nan 0.000 0.462 190 V N 2.414 122.367 119.914 0.065 0.000 2.358 190 V HA -0.084 4.043 4.120 0.011 0.000 0.246 190 V C 2.800 179.010 176.094 0.195 0.000 1.047 190 V CA 1.917 64.279 62.300 0.102 0.000 1.035 190 V CB -0.931 30.853 31.823 -0.064 0.000 0.658 190 V HN 0.783 nan 8.190 nan 0.000 0.452 191 S N 0.634 116.397 115.700 0.106 0.000 2.481 191 S HA -0.002 4.474 4.470 0.011 0.000 0.231 191 S C 1.762 176.422 174.600 0.100 0.000 0.996 191 S CA 1.023 59.284 58.200 0.101 0.000 0.942 191 S CB -0.205 63.029 63.200 0.056 0.000 0.768 191 S HN 0.553 nan 8.310 nan 0.000 0.520 192 G N 0.569 109.427 108.800 0.097 0.000 3.088 192 G HA2 0.530 4.497 3.960 0.011 0.000 0.217 192 G HA3 0.530 4.497 3.960 0.011 0.000 0.217 192 G C 0.503 175.449 174.900 0.076 0.000 1.159 192 G CA 0.029 45.172 45.100 0.071 0.000 0.760 192 G HN 0.664 nan 8.290 nan 0.000 0.550 193 G N 0.329 109.213 108.800 0.140 0.000 2.532 193 G HA2 0.526 4.492 3.960 0.011 0.000 0.291 193 G HA3 0.526 4.492 3.960 0.011 0.000 0.291 193 G C -2.395 172.411 174.900 -0.157 0.000 1.349 193 G CA -1.155 43.992 45.100 0.080 0.000 1.038 193 G HN -0.008 nan 8.290 nan 0.000 0.518 194 P HA 0.182 nan 4.420 nan 0.000 0.247 194 P C 0.860 177.775 177.300 -0.643 0.000 1.756 194 P CA -0.104 62.705 63.100 -0.486 0.000 1.117 194 P CB 0.308 31.759 31.700 -0.415 0.000 1.869 195 T N 1.873 116.266 114.554 -0.268 0.000 2.685 195 T HA -0.179 4.178 4.350 0.011 0.000 0.268 195 T C 1.769 176.469 174.700 -0.001 0.000 1.034 195 T CA 1.393 63.471 62.100 -0.036 0.000 1.149 195 T CB -0.509 68.394 68.868 0.058 0.000 0.860 195 T HN 0.244 nan 8.240 nan 0.000 0.449 196 L N 0.661 121.878 121.223 -0.010 0.000 2.093 196 L HA -0.037 4.310 4.340 0.011 0.000 0.208 196 L C 3.092 180.071 176.870 0.181 0.000 1.085 196 L CA 1.145 56.041 54.840 0.093 0.000 0.755 196 L CB -0.736 41.396 42.059 0.122 0.000 0.904 196 L HN 0.255 nan 8.230 nan 0.000 0.435 197 A N -0.077 122.764 122.820 0.035 0.000 1.969 197 A HA -0.171 4.156 4.320 0.011 0.000 0.218 197 A C 1.998 179.699 177.584 0.195 0.000 1.169 197 A CA 1.278 53.360 52.037 0.076 0.000 0.635 197 A CB -0.586 18.358 19.000 -0.093 0.000 0.810 197 A HN 0.275 nan 8.150 nan 0.000 0.445 198 F N 0.435 120.454 119.950 0.115 0.000 2.146 198 F HA 0.002 4.537 4.527 0.012 0.000 0.298 198 F C 2.642 178.486 175.800 0.074 0.000 1.096 198 F CA 0.419 58.470 58.000 0.085 0.000 1.275 198 F CB -1.427 37.607 39.000 0.057 0.000 1.008 198 F HN 0.256 nan 8.300 nan 0.000 0.480 199 G N -1.054 107.890 108.800 0.240 0.000 2.446 199 G HA2 -0.285 3.682 3.960 0.011 0.000 0.217 199 G HA3 -0.285 3.682 3.960 0.011 0.000 0.217 199 G C 1.591 176.493 174.900 0.004 0.000 1.168 199 G CA 0.715 45.851 45.100 0.060 0.000 0.771 199 G HN 0.391 nan 8.290 nan 0.000 0.551 200 W N 0.915 122.260 121.300 0.074 0.000 2.381 200 W HA 0.018 4.684 4.660 0.011 0.000 0.301 200 W C 3.128 179.686 176.519 0.065 0.000 1.205 200 W CA 1.530 58.908 57.345 0.055 0.000 1.285 200 W CB -0.446 29.036 29.460 0.036 0.000 1.133 200 W HN 0.075 nan 8.180 nan 0.000 0.521 201 T N 0.166 114.916 114.554 0.327 0.000 2.720 201 T HA -0.238 4.119 4.350 0.011 0.000 0.268 201 T C 1.672 176.467 174.700 0.158 0.000 1.037 201 T CA 1.579 63.817 62.100 0.230 0.000 1.144 201 T CB -0.273 68.742 68.868 0.245 0.000 0.864 201 T HN 0.096 nan 8.240 nan 0.000 0.444 202 K N 0.701 121.180 120.400 0.131 0.000 2.009 202 K HA -0.154 4.173 4.320 0.011 0.000 0.210 202 K C 3.020 179.650 176.600 0.050 0.000 1.049 202 K CA 1.719 58.048 56.287 0.069 0.000 0.929 202 K CB -0.276 32.250 32.500 0.043 0.000 0.714 202 K HN 0.271 nan 8.250 nan 0.000 0.440 203 R N 0.700 121.219 120.500 0.032 0.000 2.096 203 R HA -0.136 4.211 4.340 0.011 0.000 0.240 203 R C 2.294 178.638 176.300 0.074 0.000 1.139 203 R CA 2.077 58.186 56.100 0.015 0.000 0.952 203 R CB -1.693 28.568 30.300 -0.067 0.000 0.854 203 R HN 0.442 nan 8.270 nan 0.000 0.436 204 A N 0.717 123.617 122.820 0.134 0.000 1.877 204 A HA 0.042 4.369 4.320 0.011 0.000 0.216 204 A C 2.547 180.176 177.584 0.076 0.000 1.186 204 A CA 1.458 53.568 52.037 0.121 0.000 0.620 204 A CB -0.341 18.744 19.000 0.142 0.000 0.822 204 A HN 0.476 nan 8.150 nan 0.000 0.443 205 L N -0.849 120.415 121.223 0.069 0.000 2.042 205 L HA -0.241 4.105 4.340 0.011 0.000 0.210 205 L C 3.123 180.012 176.870 0.032 0.000 1.076 205 L CA 1.159 56.025 54.840 0.045 0.000 0.749 205 L CB -0.592 41.491 42.059 0.040 0.000 0.893 205 L HN 0.481 nan 8.230 nan 0.000 0.432 206 A N -0.063 122.775 122.820 0.030 0.000 1.902 206 A HA -0.167 4.160 4.320 0.011 0.000 0.217 206 A C 2.518 180.114 177.584 0.020 0.000 1.181 206 A CA 1.709 53.758 52.037 0.020 0.000 0.623 206 A CB -0.674 18.334 19.000 0.013 0.000 0.818 206 A HN 0.412 nan 8.150 nan 0.000 0.443 207 A N -0.263 122.574 122.820 0.028 0.000 1.933 207 A HA 0.183 4.510 4.320 0.011 0.000 0.218 207 A C 2.431 180.029 177.584 0.024 0.000 1.175 207 A CA 1.968 54.022 52.037 0.028 0.000 0.628 207 A CB -0.860 18.164 19.000 0.040 0.000 0.814 207 A HN 1.055 nan 8.150 nan 0.000 0.444 208 A N -0.813 122.023 122.820 0.026 0.000 2.014 208 A HA 0.032 4.358 4.320 0.011 0.000 0.218 208 A C 2.182 179.772 177.584 0.011 0.000 1.163 208 A CA 2.232 54.280 52.037 0.019 0.000 0.652 208 A CB -0.621 18.391 19.000 0.020 0.000 0.808 208 A HN 0.785 nan 8.150 nan 0.000 0.449 209 T N -4.446 110.114 114.554 0.010 0.000 2.958 209 T HA 0.378 4.735 4.350 0.011 0.000 0.256 209 T C 0.888 175.590 174.700 0.004 0.000 0.983 209 T CA 0.101 62.203 62.100 0.004 0.000 0.924 209 T CB -0.111 68.759 68.868 0.003 0.000 1.136 209 T HN 0.169 nan 8.240 nan 0.000 0.506 210 L N 1.062 122.289 121.223 0.007 0.000 2.965 210 L HA 0.592 4.939 4.340 0.011 0.000 0.254 210 L C 2.433 179.306 176.870 0.006 0.000 1.220 210 L CA -0.064 54.780 54.840 0.007 0.000 1.023 210 L CB -0.050 42.015 42.059 0.009 0.000 1.355 210 L HN 0.288 nan 8.230 nan 0.000 0.545 211 A N 0.406 123.229 122.820 0.004 0.000 1.908 211 A HA -0.158 4.169 4.320 0.011 0.000 0.218 211 A C 1.933 179.517 177.584 0.001 0.000 1.181 211 A CA 1.487 53.526 52.037 0.003 0.000 0.627 211 A CB -0.082 18.919 19.000 0.003 0.000 0.818 211 A HN 0.354 nan 8.150 nan 0.000 0.445 212 E N -0.511 119.688 120.200 -0.001 0.000 2.476 212 E HA 0.045 4.402 4.350 0.011 0.000 0.191 212 E C 1.527 178.126 176.600 -0.003 0.000 1.064 212 E CA -0.015 56.383 56.400 -0.004 0.000 0.866 212 E CB -0.140 29.556 29.700 -0.008 0.000 0.952 212 E HN 0.547 nan 8.360 nan 0.000 0.492 213 L N 1.407 122.631 121.223 0.002 0.000 1.994 213 L HA -0.146 4.201 4.340 0.011 0.000 0.208 213 L C 1.840 178.714 176.870 0.006 0.000 1.071 213 L CA 1.945 56.788 54.840 0.006 0.000 0.745 213 L CB -0.180 41.886 42.059 0.012 0.000 0.892 213 L HN -0.031 nan 8.230 nan 0.000 0.431 214 E N -0.444 119.759 120.200 0.004 0.000 2.072 214 E HA -0.140 4.216 4.350 0.011 0.000 0.190 214 E C -0.354 176.244 176.600 -0.003 0.000 0.982 214 E CA 1.232 57.634 56.400 0.003 0.000 0.803 214 E CB -0.993 28.709 29.700 0.002 0.000 0.755 214 E HN 0.482 nan 8.360 nan 0.000 0.453 215 P HA -0.147 nan 4.420 nan 0.000 0.216 215 P C 1.476 178.767 177.300 -0.014 0.000 1.150 215 P CA 0.994 64.088 63.100 -0.010 0.000 0.837 215 P CB 0.104 31.799 31.700 -0.009 0.000 0.786 216 V N -0.570 119.336 119.914 -0.013 0.000 2.453 216 V HA -0.225 3.901 4.120 0.011 0.000 0.247 216 V C 2.497 178.578 176.094 -0.022 0.000 1.048 216 V CA 1.654 63.942 62.300 -0.019 0.000 1.049 216 V CB -1.161 30.651 31.823 -0.018 0.000 0.672 216 V HN 0.141 nan 8.190 nan 0.000 0.457 217 Q N -0.181 119.612 119.800 -0.011 0.000 2.096 217 Q HA -0.226 4.121 4.340 0.011 0.000 0.204 217 Q C 2.414 178.401 176.000 -0.020 0.000 0.982 217 Q CA 1.881 57.679 55.803 -0.009 0.000 0.850 217 Q CB -0.389 28.353 28.738 0.006 0.000 0.901 217 Q HN 0.687 nan 8.270 nan 0.000 0.422 218 A N 0.756 123.565 122.820 -0.019 0.000 1.902 218 A HA -0.186 4.141 4.320 0.011 0.000 0.217 218 A C 2.005 179.570 177.584 -0.031 0.000 1.181 218 A CA 1.234 53.257 52.037 -0.023 0.000 0.623 218 A CB -0.612 18.377 19.000 -0.019 0.000 0.818 218 A HN 0.317 nan 8.150 nan 0.000 0.443 219 I N -0.477 120.074 120.570 -0.032 0.000 2.226 219 I HA -0.262 3.915 4.170 0.011 0.000 0.245 219 I C 2.508 178.594 176.117 -0.052 0.000 1.100 219 I CA 1.611 62.888 61.300 -0.039 0.000 1.374 219 I CB -0.366 37.611 38.000 -0.037 0.000 1.057 219 I HN 0.420 nan 8.210 nan 0.000 0.413 220 E N 0.770 120.934 120.200 -0.059 0.000 2.072 220 E HA -0.202 4.155 4.350 0.011 0.000 0.191 220 E C 2.378 178.930 176.600 -0.080 0.000 0.985 220 E CA 1.252 57.602 56.400 -0.083 0.000 0.801 220 E CB -0.193 29.453 29.700 -0.089 0.000 0.750 220 E HN 0.517 nan 8.360 nan 0.000 0.452 221 A N 1.383 124.167 122.820 -0.061 0.000 1.902 221 A HA -0.265 4.062 4.320 0.011 0.000 0.217 221 A C 2.067 179.615 177.584 -0.061 0.000 1.181 221 A CA 1.680 53.681 52.037 -0.061 0.000 0.623 221 A CB -0.477 18.494 19.000 -0.048 0.000 0.818 221 A HN 0.270 nan 8.150 nan 0.000 0.443 222 E N -0.497 119.672 120.200 -0.052 0.000 2.077 222 E HA -0.127 4.230 4.350 0.011 0.000 0.193 222 E C 2.086 178.652 176.600 -0.056 0.000 0.989 222 E CA 1.098 57.470 56.400 -0.048 0.000 0.800 222 E CB -0.448 29.229 29.700 -0.038 0.000 0.746 222 E HN 0.503 nan 8.360 nan 0.000 0.452 223 G N 0.513 109.274 108.800 -0.064 0.000 2.446 223 G HA2 -0.343 3.623 3.960 0.011 0.000 0.217 223 G HA3 -0.343 3.623 3.960 0.011 0.000 0.217 223 G C 1.550 176.396 174.900 -0.089 0.000 1.168 223 G CA 0.959 46.016 45.100 -0.072 0.000 0.771 223 G HN 0.244 nan 8.290 nan 0.000 0.551 224 Q N -0.138 119.599 119.800 -0.106 0.000 2.135 224 Q HA 0.080 4.427 4.340 0.011 0.000 0.204 224 Q C 2.564 178.478 176.000 -0.144 0.000 0.981 224 Q CA 0.891 56.613 55.803 -0.135 0.000 0.856 224 Q CB -0.360 28.299 28.738 -0.131 0.000 0.902 224 Q HN 0.523 nan 8.270 nan 0.000 0.425 225 L N -0.865 120.295 121.223 -0.104 0.000 2.046 225 L HA -0.175 4.171 4.340 0.011 0.000 0.208 225 L C 2.209 179.034 176.870 -0.076 0.000 1.077 225 L CA 1.102 55.889 54.840 -0.088 0.000 0.747 225 L CB -0.593 41.430 42.059 -0.060 0.000 0.896 225 L HN 0.301 nan 8.230 nan 0.000 0.432 226 A N -0.091 122.691 122.820 -0.063 0.000 1.898 226 A HA -0.147 4.180 4.320 0.011 0.000 0.216 226 A C 2.164 179.722 177.584 -0.043 0.000 1.181 226 A CA 1.240 53.252 52.037 -0.041 0.000 0.620 226 A CB -0.584 18.396 19.000 -0.033 0.000 0.819 226 A HN 0.373 nan 8.150 nan 0.000 0.442 227 L N 0.261 121.437 121.223 -0.078 0.000 2.156 227 L HA -0.112 4.235 4.340 0.011 0.000 0.208 227 L C 2.463 179.269 176.870 -0.107 0.000 1.095 227 L CA 1.163 55.959 54.840 -0.074 0.000 0.770 227 L CB -0.538 41.463 42.059 -0.097 0.000 0.914 227 L HN 0.430 nan 8.230 nan 0.000 0.439 228 V N -3.577 116.182 119.914 -0.259 0.000 3.078 228 V HA -0.106 4.021 4.120 0.011 0.000 0.265 228 V C 1.878 178.008 176.094 0.059 0.000 1.122 228 V CA 1.229 63.297 62.300 -0.386 0.000 1.141 228 V CB -0.560 30.975 31.823 -0.481 0.000 0.735 228 V HN 0.375 nan 8.190 nan 0.000 0.498 229 E N 1.626 121.858 120.200 0.053 0.000 2.478 229 E HA 0.085 4.442 4.350 0.011 0.000 0.194 229 E C 1.246 177.928 176.600 0.137 0.000 1.045 229 E CA 0.788 57.246 56.400 0.098 0.000 0.868 229 E CB -0.004 29.728 29.700 0.053 0.000 0.885 229 E HN 0.893 nan 8.360 nan 0.000 0.505 230 T N -2.222 112.428 114.554 0.161 0.000 2.868 230 T HA 0.442 4.799 4.350 0.011 0.000 0.292 230 T C 1.371 176.190 174.700 0.198 0.000 1.028 230 T CA 0.010 62.211 62.100 0.169 0.000 1.059 230 T CB 1.858 70.809 68.868 0.137 0.000 0.991 230 T HN -0.050 nan 8.240 nan 0.000 0.531 231 A N 1.242 124.172 122.820 0.183 0.000 1.972 231 A HA -0.056 4.270 4.320 0.011 0.000 0.219 231 A C 1.995 179.653 177.584 0.123 0.000 1.169 231 A CA 1.477 53.598 52.037 0.141 0.000 0.635 231 A CB -0.898 18.196 19.000 0.157 0.000 0.810 231 A HN 0.889 nan 8.150 nan 0.000 0.446 232 D N -1.112 119.373 120.400 0.141 0.000 2.117 232 D HA -0.123 4.524 4.640 0.011 0.000 0.197 232 D C 1.554 178.076 176.300 0.371 0.000 0.987 232 D CA 1.134 55.304 54.000 0.283 0.000 0.829 232 D CB -0.399 40.498 40.800 0.161 0.000 0.961 232 D HN 0.457 nan 8.370 nan 0.000 0.460 233 F N 1.815 121.851 119.950 0.142 0.000 2.102 233 F HA -0.101 4.433 4.527 0.011 0.000 0.298 233 F C 2.332 178.211 175.800 0.133 0.000 1.105 233 F CA 1.325 59.406 58.000 0.135 0.000 1.239 233 F CB -0.237 38.809 39.000 0.077 0.000 0.991 233 F HN -0.222 nan 8.300 nan 0.000 0.474 234 R N 0.363 120.841 120.500 -0.036 0.000 2.112 234 R HA -0.205 4.142 4.340 0.011 0.000 0.242 234 R C 2.198 178.409 176.300 -0.148 0.000 1.137 234 R CA 2.109 58.118 56.100 -0.151 0.000 0.944 234 R CB -0.432 29.871 30.300 0.004 0.000 0.857 234 R HN 0.274 nan 8.270 nan 0.000 0.435 235 E N -0.682 119.491 120.200 -0.044 0.000 2.077 235 E HA -0.123 4.234 4.350 0.011 0.000 0.193 235 E C 1.917 178.465 176.600 -0.088 0.000 0.989 235 E CA 1.349 57.709 56.400 -0.068 0.000 0.800 235 E CB -0.515 29.143 29.700 -0.069 0.000 0.746 235 E HN 0.602 nan 8.360 nan 0.000 0.452 236 G N 1.323 110.142 108.800 0.032 0.000 2.446 236 G HA2 -0.237 3.729 3.960 0.011 0.000 0.217 236 G HA3 -0.237 3.729 3.960 0.011 0.000 0.217 236 G C 1.768 176.682 174.900 0.024 0.000 1.168 236 G CA 1.570 46.743 45.100 0.121 0.000 0.771 236 G HN 0.405 nan 8.290 nan 0.000 0.551 237 A N 0.551 123.258 122.820 -0.189 0.000 1.877 237 A HA -0.017 4.310 4.320 0.011 0.000 0.216 237 A C 2.338 179.905 177.584 -0.028 0.000 1.186 237 A CA 1.924 53.852 52.037 -0.180 0.000 0.620 237 A CB -0.493 18.163 19.000 -0.572 0.000 0.822 237 A HN 0.368 nan 8.150 nan 0.000 0.443 238 R N -0.398 120.046 120.500 -0.093 0.000 2.073 238 R HA -0.105 4.242 4.340 0.011 0.000 0.234 238 R C 2.324 178.607 176.300 -0.027 0.000 1.134 238 R CA 1.497 57.567 56.100 -0.051 0.000 0.952 238 R CB -0.459 29.800 30.300 -0.069 0.000 0.850 238 R HN 0.425 nan 8.270 nan 0.000 0.433 239 A N 0.529 123.329 122.820 -0.034 0.000 1.948 239 A HA -0.226 4.101 4.320 0.011 0.000 0.220 239 A C 1.987 179.580 177.584 0.016 0.000 1.177 239 A CA 1.527 53.542 52.037 -0.036 0.000 0.636 239 A CB -0.836 18.115 19.000 -0.082 0.000 0.815 239 A HN 0.579 nan 8.150 nan 0.000 0.449 240 F N 0.395 120.314 119.950 -0.051 0.000 2.102 240 F HA -0.127 4.406 4.527 0.011 0.000 0.298 240 F C 2.264 178.049 175.800 -0.026 0.000 1.105 240 F CA 2.021 60.008 58.000 -0.023 0.000 1.239 240 F CB -0.370 38.632 39.000 0.003 0.000 0.991 240 F HN 0.177 nan 8.300 nan 0.000 0.474 241 R N 0.583 121.025 120.500 -0.098 0.000 2.103 241 R HA -0.168 4.179 4.340 0.011 0.000 0.242 241 R C 1.640 177.823 176.300 -0.194 0.000 1.142 241 R CA 2.178 58.178 56.100 -0.167 0.000 0.960 241 R CB -0.383 29.899 30.300 -0.030 0.000 0.858 241 R HN 0.455 nan 8.270 nan 0.000 0.439 242 E N 0.033 120.153 120.200 -0.134 0.000 2.444 242 E HA 0.096 4.452 4.350 0.011 0.000 0.191 242 E C -0.591 175.937 176.600 -0.119 0.000 1.041 242 E CA -0.176 56.158 56.400 -0.110 0.000 0.883 242 E CB 0.382 30.037 29.700 -0.075 0.000 1.024 242 E HN 0.212 nan 8.360 nan 0.000 0.470 243 R N 1.064 121.464 120.500 -0.167 0.000 3.333 243 R HA -0.203 4.144 4.340 0.011 0.000 0.256 243 R C -0.327 175.922 176.300 -0.086 0.000 1.010 243 R CA 0.589 56.604 56.100 -0.142 0.000 0.680 243 R CB -1.766 28.455 30.300 -0.131 0.000 1.102 243 R HN 0.179 nan 8.270 nan 0.000 0.440 244 R N -0.464 119.993 120.500 -0.072 0.000 2.892 244 R HA 0.379 4.726 4.340 0.011 0.000 0.265 244 R C -0.175 176.092 176.300 -0.056 0.000 1.025 244 R CA -0.875 55.188 56.100 -0.062 0.000 0.982 244 R CB 1.445 31.703 30.300 -0.070 0.000 1.185 244 R HN -0.059 nan 8.270 nan 0.000 0.484 245 T N 3.959 118.475 114.554 -0.064 0.000 2.814 245 T HA 0.174 4.531 4.350 0.011 0.000 0.297 245 T C -1.998 172.605 174.700 -0.163 0.000 0.956 245 T CA -1.013 61.037 62.100 -0.083 0.000 1.123 245 T CB 0.592 69.422 68.868 -0.064 0.000 0.902 245 T HN 0.343 nan 8.240 nan 0.000 0.528 246 P HA 0.133 nan 4.420 nan 0.000 0.271 246 P C -0.401 176.555 177.300 -0.574 0.000 1.218 246 P CA -0.538 62.254 63.100 -0.514 0.000 0.780 246 P CB 0.582 31.724 31.700 -0.929 0.000 0.901 247 N N 2.628 121.062 118.700 -0.444 0.000 2.521 247 N HA 0.161 4.907 4.740 0.011 0.000 0.236 247 N C -1.149 174.190 175.510 -0.286 0.000 1.067 247 N CA -0.255 52.620 53.050 -0.291 0.000 0.939 247 N CB -0.564 37.834 38.487 -0.149 0.000 1.201 247 N HN 0.117 nan 8.380 nan 0.000 0.511 248 F N 1.878 121.814 119.950 -0.024 0.000 2.394 248 F HA 0.403 4.936 4.527 0.011 0.000 0.340 248 F C 1.725 177.484 175.800 -0.068 0.000 1.105 248 F CA -0.709 57.265 58.000 -0.043 0.000 1.124 248 F CB 1.322 40.314 39.000 -0.013 0.000 1.145 248 F HN 0.345 nan 8.300 nan 0.000 0.505 249 R N 0.647 121.194 120.500 0.078 0.000 2.509 249 R HA 0.271 4.618 4.340 0.011 0.000 0.297 249 R C 0.818 177.094 176.300 -0.040 0.000 0.951 249 R CA 0.305 56.378 56.100 -0.044 0.000 1.103 249 R CB 0.798 30.978 30.300 -0.201 0.000 1.283 249 R HN 0.956 nan 8.270 nan 0.000 0.534 250 G N 2.217 111.000 108.800 -0.029 0.000 2.160 250 G HA2 -0.283 3.684 3.960 0.011 0.000 0.244 250 G HA3 -0.283 3.684 3.960 0.011 0.000 0.244 250 G C -0.178 174.764 174.900 0.070 0.000 1.022 250 G CA 0.742 45.847 45.100 0.009 0.000 0.741 250 G HN 0.617 nan 8.290 nan 0.000 0.508 251 H N 0.000 119.109 119.070 0.064 0.000 2.539 251 H HA 0.000 4.563 4.556 0.012 0.000 0.296 251 H CA 0.000 56.082 56.048 0.056 0.000 1.023 251 H CB 0.000 29.791 29.762 0.048 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496