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_E DATA FIRST_RESID 1 DATA SEQUENCE MNGISVEHDG AVLRIRLDRP EKLNAVDTPM LEELSVHIRD AEADESVRAV DATA SEQUENCE LLTGAGRAFC SGGXXXGGDT AGAADAANRV VRAITSLPKP VIAGVHGAAV DATA SEQUENCE GFGCSLALAC DLVVAAPASY FQLAFTRVGL MPDGGASALL PLLIGRARTS DATA SEQUENCE RMAMTAEKIS AATAFEWGMI SHITSADEYE SVLTDVLRSV SGGPTLAFGW DATA SEQUENCE TKRALAAATL AELEPVQAIE AEGQLALVET ADFREGARAF RERRTPNFRG DATA SEQUENCE H 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 N N 2.000 120.717 118.700 0.029 0.000 2.725 2 N HA -0.170 4.576 4.740 0.010 0.000 0.249 2 N C 0.486 176.006 175.510 0.017 0.000 1.103 2 N CA 1.897 54.961 53.050 0.023 0.000 0.707 2 N CB -1.373 37.133 38.487 0.031 0.000 1.043 2 N HN 1.252 nan 8.380 nan 0.000 0.553 3 G N -1.030 107.775 108.800 0.009 0.000 2.179 3 G HA2 -0.288 3.677 3.960 0.010 0.000 0.257 3 G HA3 -0.288 3.677 3.960 0.010 0.000 0.257 3 G C -0.116 174.778 174.900 -0.009 0.000 1.010 3 G CA 0.497 45.596 45.100 -0.002 0.000 0.736 3 G HN 0.451 nan 8.290 nan 0.000 0.513 4 I N 0.985 121.551 120.570 -0.008 0.000 2.498 4 I HA 0.598 4.774 4.170 0.010 0.000 0.290 4 I C 0.360 176.427 176.117 -0.082 0.000 1.032 4 I CA -0.782 60.496 61.300 -0.035 0.000 1.073 4 I CB 1.733 39.734 38.000 0.002 0.000 1.251 4 I HN 0.400 nan 8.210 nan 0.000 0.426 5 S N 6.036 121.675 115.700 -0.102 0.000 2.513 5 S HA 0.880 5.355 4.470 0.010 0.000 0.299 5 S C -0.918 173.583 174.600 -0.165 0.000 1.087 5 S CA -0.515 57.614 58.200 -0.119 0.000 1.012 5 S CB 2.380 65.541 63.200 -0.064 0.000 1.044 5 S HN 0.282 nan 8.310 nan 0.000 0.485 6 V N 2.088 121.886 119.914 -0.193 0.000 2.914 6 V HA 0.785 4.911 4.120 0.010 0.000 0.314 6 V C -0.596 175.431 176.094 -0.112 0.000 1.084 6 V CA -0.551 61.621 62.300 -0.214 0.000 0.963 6 V CB 1.813 33.410 31.823 -0.377 0.000 1.025 6 V HN 1.060 nan 8.190 nan 0.000 0.432 7 E N 1.235 121.369 120.200 -0.111 0.000 2.451 7 E HA 0.365 4.721 4.350 0.010 0.000 0.295 7 E C -1.747 174.810 176.600 -0.072 0.000 0.966 7 E CA -0.713 55.666 56.400 -0.035 0.000 0.808 7 E CB 1.484 31.176 29.700 -0.013 0.000 1.242 7 E HN 0.871 nan 8.360 nan 0.000 0.412 8 H N 1.732 120.800 119.070 -0.003 0.000 2.582 8 H HA 0.368 4.930 4.556 0.010 0.000 0.345 8 H C -0.714 174.615 175.328 0.001 0.000 1.104 8 H CA 0.209 56.260 56.048 0.004 0.000 1.390 8 H CB 1.010 30.778 29.762 0.010 0.000 1.461 8 H HN 0.331 nan 8.280 nan 0.000 0.551 9 D N 2.029 122.497 120.400 0.113 0.000 2.323 9 D HA 0.301 4.947 4.640 0.010 0.000 0.242 9 D C 0.896 177.231 176.300 0.058 0.000 1.347 9 D CA 0.439 54.476 54.000 0.063 0.000 0.988 9 D CB -0.023 40.792 40.800 0.025 0.000 1.314 9 D HN 0.761 nan 8.370 nan 0.000 0.564 10 G N 3.114 111.949 108.800 0.060 0.000 2.629 10 G HA2 -0.289 3.676 3.960 0.010 0.000 0.313 10 G HA3 -0.289 3.676 3.960 0.010 0.000 0.313 10 G C 1.082 176.025 174.900 0.071 0.000 1.217 10 G CA 0.736 45.866 45.100 0.050 0.000 0.994 10 G HN 1.280 nan 8.290 nan 0.000 0.549 11 A N -0.603 122.252 122.820 0.059 0.000 2.345 11 A HA 0.634 4.960 4.320 0.010 0.000 0.225 11 A C 0.736 178.360 177.584 0.067 0.000 1.243 11 A CA 1.269 53.348 52.037 0.069 0.000 0.875 11 A CB 0.162 19.197 19.000 0.058 0.000 0.929 11 A HN 1.320 nan 8.150 nan 0.000 0.502 12 V N 0.822 120.767 119.914 0.052 0.000 2.394 12 V HA 0.311 4.437 4.120 0.010 0.000 0.282 12 V C -0.359 175.729 176.094 -0.010 0.000 1.031 12 V CA -0.586 61.727 62.300 0.022 0.000 0.881 12 V CB 1.389 33.216 31.823 0.006 0.000 0.982 12 V HN 0.407 nan 8.190 nan 0.000 0.451 13 L N 6.982 128.172 121.223 -0.056 0.000 2.261 13 L HA 0.452 4.798 4.340 0.010 0.000 0.289 13 L C 0.435 177.239 176.870 -0.109 0.000 1.059 13 L CA 0.206 54.943 54.840 -0.173 0.000 0.816 13 L CB 0.440 42.372 42.059 -0.213 0.000 1.191 13 L HN 0.545 nan 8.230 nan 0.000 0.431 14 R N 6.567 127.001 120.500 -0.110 0.000 2.216 14 R HA 0.470 4.816 4.340 0.010 0.000 0.332 14 R C -0.877 175.375 176.300 -0.081 0.000 1.056 14 R CA -0.194 55.867 56.100 -0.066 0.000 0.901 14 R CB 0.597 30.870 30.300 -0.045 0.000 1.039 14 R HN 0.614 nan 8.270 nan 0.000 0.456 15 I N 2.696 123.237 120.570 -0.048 0.000 2.362 15 I HA 0.378 4.554 4.170 0.010 0.000 0.289 15 I C 0.409 176.511 176.117 -0.025 0.000 0.994 15 I CA -0.526 60.739 61.300 -0.057 0.000 1.158 15 I CB 1.617 39.601 38.000 -0.027 0.000 1.315 15 I HN 0.613 nan 8.210 nan 0.000 0.451 16 R N 5.799 126.271 120.500 -0.047 0.000 2.439 16 R HA 0.634 4.980 4.340 0.010 0.000 0.310 16 R C -1.138 175.133 176.300 -0.048 0.000 0.955 16 R CA -0.774 55.310 56.100 -0.027 0.000 0.853 16 R CB 1.152 31.440 30.300 -0.020 0.000 1.171 16 R HN 0.473 nan 8.270 nan 0.000 0.449 17 L N 1.962 123.145 121.223 -0.068 0.000 2.462 17 L HA 0.213 4.559 4.340 0.010 0.000 0.272 17 L C 0.359 177.197 176.870 -0.054 0.000 1.166 17 L CA 0.530 55.319 54.840 -0.085 0.000 0.880 17 L CB 1.441 43.395 42.059 -0.175 0.000 1.142 17 L HN 0.812 nan 8.230 nan 0.000 0.473 18 D N 3.167 123.543 120.400 -0.040 0.000 2.957 18 D HA 0.192 4.838 4.640 0.010 0.000 0.352 18 D C 0.029 176.319 176.300 -0.017 0.000 1.352 18 D CA -0.131 53.854 54.000 -0.025 0.000 0.831 18 D CB 0.194 40.980 40.800 -0.025 0.000 1.147 18 D HN 0.348 nan 8.370 nan 0.000 0.467 19 R N 1.021 121.509 120.500 -0.020 0.000 2.983 19 R HA 0.214 4.560 4.340 0.010 0.000 0.300 19 R C -1.826 174.469 176.300 -0.008 0.000 1.367 19 R CA -1.228 54.865 56.100 -0.012 0.000 1.564 19 R CB 1.298 31.591 30.300 -0.011 0.000 1.314 19 R HN 0.119 nan 8.270 nan 0.000 0.622 20 P HA -0.163 nan 4.420 nan 0.000 0.218 20 P C 0.547 177.851 177.300 0.006 0.000 1.149 20 P CA 1.169 64.273 63.100 0.007 0.000 0.817 20 P CB 0.432 32.141 31.700 0.014 0.000 0.785 21 E N 0.226 120.429 120.200 0.005 0.000 2.338 21 E HA -0.101 4.255 4.350 0.010 0.000 0.197 21 E C 1.706 178.310 176.600 0.007 0.000 1.007 21 E CA 1.248 57.652 56.400 0.006 0.000 0.849 21 E CB -0.620 29.083 29.700 0.005 0.000 0.774 21 E HN 0.412 nan 8.360 nan 0.000 0.506 22 K N 0.447 120.851 120.400 0.006 0.000 2.537 22 K HA 0.334 4.660 4.320 0.010 0.000 0.206 22 K C 0.944 177.548 176.600 0.006 0.000 1.041 22 K CA -0.109 56.185 56.287 0.011 0.000 1.090 22 K CB -0.818 31.690 32.500 0.013 0.000 0.833 22 K HN 0.123 nan 8.250 nan 0.000 0.493 23 L N 0.599 121.821 121.223 -0.002 0.000 3.737 23 L HA -0.288 4.057 4.340 0.010 0.000 0.418 23 L C -0.505 176.341 176.870 -0.039 0.000 1.216 23 L CA 0.419 55.248 54.840 -0.017 0.000 0.915 23 L CB -2.102 39.950 42.059 -0.011 0.000 1.834 23 L HN 0.685 nan 8.230 nan 0.000 0.943 24 N N -2.544 116.134 118.700 -0.037 0.000 2.708 24 N HA -0.186 4.560 4.740 0.010 0.000 0.249 24 N C 0.647 176.130 175.510 -0.045 0.000 1.097 24 N CA 1.294 54.309 53.050 -0.058 0.000 0.710 24 N CB -0.756 37.661 38.487 -0.116 0.000 1.032 24 N HN 0.742 nan 8.380 nan 0.000 0.551 25 A N -0.166 122.644 122.820 -0.016 0.000 2.520 25 A HA 0.389 4.715 4.320 0.010 0.000 0.235 25 A C 0.992 178.578 177.584 0.002 0.000 1.065 25 A CA 0.270 52.310 52.037 0.004 0.000 0.764 25 A CB 0.527 19.539 19.000 0.021 0.000 1.002 25 A HN 0.609 nan 8.150 nan 0.000 0.502 26 V N 0.187 120.107 119.914 0.009 0.000 2.769 26 V HA 0.850 4.976 4.120 0.010 0.000 0.312 26 V C -0.720 175.355 176.094 -0.032 0.000 1.058 26 V CA -0.626 61.666 62.300 -0.013 0.000 0.952 26 V CB 1.831 33.643 31.823 -0.019 0.000 1.019 26 V HN 1.016 nan 8.190 nan 0.000 0.445 27 D N 0.870 121.245 120.400 -0.041 0.000 2.566 27 D HA 0.426 5.072 4.640 0.010 0.000 0.254 27 D C 0.816 177.080 176.300 -0.061 0.000 1.090 27 D CA 0.050 54.024 54.000 -0.042 0.000 1.034 27 D CB 1.134 41.924 40.800 -0.018 0.000 1.434 27 D HN 0.411 nan 8.370 nan 0.000 0.509 28 T N 0.037 114.558 114.554 -0.055 0.000 2.607 28 T HA -0.069 4.287 4.350 0.010 0.000 0.267 28 T C -1.057 173.616 174.700 -0.044 0.000 1.049 28 T CA 2.338 64.403 62.100 -0.058 0.000 1.162 28 T CB -1.217 67.624 68.868 -0.046 0.000 0.863 28 T HN 0.487 nan 8.240 nan 0.000 0.424 29 P HA -0.086 nan 4.420 nan 0.000 0.216 29 P C 1.718 179.013 177.300 -0.010 0.000 1.150 29 P CA 1.183 64.274 63.100 -0.016 0.000 0.837 29 P CB -0.239 31.457 31.700 -0.007 0.000 0.786 30 M N -1.064 118.528 119.600 -0.013 0.000 2.117 30 M HA -0.120 4.366 4.480 0.010 0.000 0.262 30 M C 2.044 178.341 176.300 -0.006 0.000 1.065 30 M CA 1.707 57.005 55.300 -0.003 0.000 1.114 30 M CB -0.520 32.075 32.600 -0.010 0.000 1.361 30 M HN -0.171 nan 8.290 nan 0.000 0.408 31 L N 0.416 121.613 121.223 -0.043 0.000 2.027 31 L HA -0.163 4.183 4.340 0.010 0.000 0.206 31 L C 3.006 179.856 176.870 -0.032 0.000 1.074 31 L CA 1.864 56.663 54.840 -0.067 0.000 0.745 31 L CB -1.448 40.510 42.059 -0.168 0.000 0.898 31 L HN 0.465 nan 8.230 nan 0.000 0.433 32 E N 0.549 120.729 120.200 -0.034 0.000 2.085 32 E HA -0.323 4.033 4.350 0.010 0.000 0.194 32 E C 1.951 178.544 176.600 -0.013 0.000 0.994 32 E CA 1.650 58.035 56.400 -0.025 0.000 0.801 32 E CB -0.714 28.969 29.700 -0.028 0.000 0.743 32 E HN 0.578 nan 8.360 nan 0.000 0.453 33 E N -0.350 119.855 120.200 0.007 0.000 2.077 33 E HA -0.103 4.253 4.350 0.010 0.000 0.193 33 E C 1.994 178.660 176.600 0.109 0.000 0.989 33 E CA 1.199 57.623 56.400 0.039 0.000 0.800 33 E CB -0.303 29.448 29.700 0.084 0.000 0.746 33 E HN 0.435 nan 8.360 nan 0.000 0.452 34 L N 0.230 121.515 121.223 0.103 0.000 2.046 34 L HA -0.136 4.210 4.340 0.010 0.000 0.208 34 L C 2.206 179.136 176.870 0.100 0.000 1.077 34 L CA 2.014 56.929 54.840 0.126 0.000 0.747 34 L CB -1.015 41.104 42.059 0.099 0.000 0.896 34 L HN 0.071 nan 8.230 nan 0.000 0.432 35 S N -1.020 114.712 115.700 0.053 0.000 2.372 35 S HA -0.223 4.253 4.470 0.010 0.000 0.227 35 S C 1.972 176.571 174.600 -0.002 0.000 1.044 35 S CA 1.652 59.869 58.200 0.029 0.000 1.050 35 S CB -0.549 62.654 63.200 0.005 0.000 0.901 35 S HN 0.375 nan 8.310 nan 0.000 0.447 36 V N 1.557 121.436 119.914 -0.058 0.000 2.295 36 V HA -0.173 3.953 4.120 0.010 0.000 0.246 36 V C 2.192 178.184 176.094 -0.170 0.000 1.049 36 V CA 1.684 63.894 62.300 -0.150 0.000 1.024 36 V CB -0.659 31.012 31.823 -0.253 0.000 0.648 36 V HN 0.577 nan 8.190 nan 0.000 0.447 37 H N -0.859 118.216 119.070 0.009 0.000 2.395 37 H HA -0.021 4.541 4.556 0.010 0.000 0.299 37 H C 2.340 177.670 175.328 0.004 0.000 1.070 37 H CA 1.457 57.508 56.048 0.004 0.000 1.356 37 H CB 0.014 29.774 29.762 -0.003 0.000 1.401 37 H HN 0.293 nan 8.280 nan 0.000 0.524 38 I N 0.858 121.496 120.570 0.114 0.000 2.142 38 I HA -0.232 3.944 4.170 0.010 0.000 0.240 38 I C 2.676 178.820 176.117 0.045 0.000 1.078 38 I CA 0.972 62.316 61.300 0.072 0.000 1.343 38 I CB -0.918 37.123 38.000 0.069 0.000 1.046 38 I HN 0.161 nan 8.210 nan 0.000 0.405 39 R N 0.942 121.457 120.500 0.026 0.000 2.091 39 R HA -0.197 4.148 4.340 0.010 0.000 0.238 39 R C 1.588 177.895 176.300 0.012 0.000 1.136 39 R CA 1.849 57.955 56.100 0.010 0.000 0.959 39 R CB -0.100 30.196 30.300 -0.006 0.000 0.856 39 R HN 0.319 nan 8.270 nan 0.000 0.437 40 D N 0.043 120.451 120.400 0.012 0.000 2.350 40 D HA -0.067 4.579 4.640 0.010 0.000 0.216 40 D C 1.402 177.734 176.300 0.052 0.000 0.968 40 D CA 0.919 54.935 54.000 0.027 0.000 0.894 40 D CB 0.040 40.855 40.800 0.026 0.000 0.909 40 D HN 0.364 nan 8.370 nan 0.000 0.520 41 A N 0.703 123.553 122.820 0.050 0.000 2.015 41 A HA -0.179 4.147 4.320 0.010 0.000 0.219 41 A C 2.086 179.697 177.584 0.045 0.000 1.163 41 A CA 1.192 53.259 52.037 0.051 0.000 0.646 41 A CB -0.380 18.643 19.000 0.037 0.000 0.806 41 A HN 0.234 nan 8.150 nan 0.000 0.448 42 E N 0.072 120.291 120.200 0.031 0.000 2.058 42 E HA -0.168 4.188 4.350 0.010 0.000 0.194 42 E C 1.863 178.477 176.600 0.023 0.000 0.997 42 E CA 1.239 57.651 56.400 0.020 0.000 0.801 42 E CB -0.214 29.490 29.700 0.006 0.000 0.746 42 E HN 0.531 nan 8.360 nan 0.000 0.450 43 A N 0.522 123.358 122.820 0.027 0.000 2.251 43 A HA -0.026 4.300 4.320 0.010 0.000 0.209 43 A C 0.627 178.235 177.584 0.040 0.000 1.187 43 A CA 0.188 52.241 52.037 0.026 0.000 0.823 43 A CB 0.151 19.163 19.000 0.020 0.000 0.846 43 A HN 0.185 nan 8.150 nan 0.000 0.486 44 D N 0.570 121.005 120.400 0.059 0.000 2.393 44 D HA 0.168 4.814 4.640 0.010 0.000 0.232 44 D C 0.663 177.006 176.300 0.072 0.000 1.192 44 D CA -0.078 53.971 54.000 0.082 0.000 0.882 44 D CB 0.530 41.418 40.800 0.147 0.000 1.038 44 D HN 0.400 nan 8.370 nan 0.000 0.499 45 E N 1.162 121.392 120.200 0.049 0.000 2.338 45 E HA -0.134 4.222 4.350 0.010 0.000 0.197 45 E C 1.667 178.295 176.600 0.046 0.000 1.007 45 E CA 0.591 57.015 56.400 0.040 0.000 0.849 45 E CB 0.258 29.973 29.700 0.026 0.000 0.774 45 E HN 0.499 nan 8.360 nan 0.000 0.506 46 S N -0.090 115.642 115.700 0.055 0.000 2.489 46 S HA -0.007 4.469 4.470 0.010 0.000 0.228 46 S C 0.953 175.617 174.600 0.105 0.000 0.995 46 S CA -0.109 58.128 58.200 0.063 0.000 0.934 46 S CB 0.119 63.336 63.200 0.030 0.000 0.771 46 S HN -0.094 nan 8.310 nan 0.000 0.522 47 V N 2.401 122.388 119.914 0.121 0.000 2.432 47 V HA 0.398 4.524 4.120 0.010 0.000 0.271 47 V C 0.998 177.140 176.094 0.080 0.000 1.046 47 V CA -0.332 62.035 62.300 0.111 0.000 0.945 47 V CB 1.076 32.960 31.823 0.101 0.000 0.992 47 V HN 0.389 nan 8.190 nan 0.000 0.471 48 R N 2.605 123.152 120.500 0.078 0.000 2.419 48 R HA 0.580 4.926 4.340 0.010 0.000 0.235 48 R C 0.251 176.611 176.300 0.100 0.000 0.899 48 R CA 0.432 56.584 56.100 0.088 0.000 1.048 48 R CB 1.126 31.479 30.300 0.088 0.000 1.182 48 R HN 0.748 nan 8.270 nan 0.000 0.544 49 A N 0.234 123.096 122.820 0.070 0.000 2.594 49 A HA 0.594 4.920 4.320 0.010 0.000 0.295 49 A C -1.309 176.289 177.584 0.024 0.000 1.071 49 A CA -0.541 51.526 52.037 0.050 0.000 0.685 49 A CB 1.800 20.825 19.000 0.040 0.000 1.285 49 A HN -0.058 nan 8.150 nan 0.000 0.405 50 V N 1.689 121.613 119.914 0.016 0.000 2.459 50 V HA 0.567 4.693 4.120 0.010 0.000 0.295 50 V C -0.641 175.458 176.094 0.008 0.000 1.029 50 V CA -0.480 61.824 62.300 0.007 0.000 0.874 50 V CB 1.361 33.193 31.823 0.016 0.000 0.985 50 V HN 0.845 nan 8.190 nan 0.000 0.438 51 L N 5.912 127.137 121.223 0.003 0.000 2.296 51 L HA 0.703 5.049 4.340 0.010 0.000 0.286 51 L C -1.010 175.888 176.870 0.047 0.000 1.023 51 L CA -0.224 54.627 54.840 0.018 0.000 0.812 51 L CB 1.426 43.485 42.059 -0.000 0.000 1.223 51 L HN 0.592 nan 8.230 nan 0.000 0.421 52 L N 5.385 126.668 121.223 0.100 0.000 2.305 52 L HA 0.831 5.177 4.340 0.010 0.000 0.284 52 L C -0.222 176.825 176.870 0.294 0.000 1.013 52 L CA 0.353 55.293 54.840 0.167 0.000 0.819 52 L CB 1.578 43.764 42.059 0.212 0.000 1.227 52 L HN 0.924 nan 8.230 nan 0.000 0.417 53 T N 0.870 115.571 114.554 0.246 0.000 2.778 53 T HA 0.881 5.237 4.350 0.010 0.000 0.293 53 T C -0.328 174.471 174.700 0.165 0.000 1.144 53 T CA -0.501 61.806 62.100 0.345 0.000 1.010 53 T CB 1.465 70.466 68.868 0.222 0.000 1.325 53 T HN 0.753 nan 8.240 nan 0.000 0.515 54 G N -0.311 108.627 108.800 0.230 0.000 2.530 54 G HA2 0.684 4.650 3.960 0.010 0.000 0.316 54 G HA3 0.684 4.650 3.960 0.010 0.000 0.316 54 G C -0.143 174.854 174.900 0.161 0.000 1.298 54 G CA -0.539 44.608 45.100 0.079 0.000 0.948 54 G HN 1.057 nan 8.290 nan 0.000 0.486 55 A N 1.019 123.879 122.820 0.066 0.000 2.406 55 A HA 0.786 5.112 4.320 0.010 0.000 0.243 55 A C 1.383 179.022 177.584 0.091 0.000 1.082 55 A CA 1.187 53.258 52.037 0.055 0.000 0.786 55 A CB -0.128 18.882 19.000 0.017 0.000 1.029 55 A HN 2.691 nan 8.150 nan 0.000 0.495 56 G N 0.803 109.651 108.800 0.079 0.000 2.525 56 G HA2 -0.251 3.715 3.960 0.010 0.000 0.248 56 G HA3 -0.251 3.715 3.960 0.010 0.000 0.248 56 G C 0.624 175.665 174.900 0.234 0.000 1.238 56 G CA 0.527 45.688 45.100 0.100 0.000 0.926 56 G HN 0.883 nan 8.290 nan 0.000 0.574 57 R N 0.661 121.250 120.500 0.149 0.000 2.276 57 R HA 0.520 4.865 4.340 0.010 0.000 0.196 57 R C 0.991 177.249 176.300 -0.071 0.000 0.961 57 R CA 1.037 57.213 56.100 0.127 0.000 1.024 57 R CB 0.216 30.542 30.300 0.043 0.000 0.940 57 R HN 1.043 nan 8.270 nan 0.000 0.480 58 A N -0.487 122.246 122.820 -0.144 0.000 2.449 58 A HA 0.299 4.625 4.320 0.010 0.000 0.302 58 A C -0.184 177.244 177.584 -0.260 0.000 1.048 58 A CA -0.763 51.067 52.037 -0.345 0.000 0.708 58 A CB 0.689 19.568 19.000 -0.203 0.000 1.274 58 A HN 0.117 nan 8.150 nan 0.000 0.410 59 F N 1.863 121.522 119.950 -0.484 0.000 2.011 59 F HA -0.019 4.516 4.527 0.012 0.000 0.296 59 F C 0.914 176.641 175.800 -0.121 0.000 1.144 59 F CA 1.960 59.830 58.000 -0.217 0.000 1.185 59 F CB -0.010 38.843 39.000 -0.245 0.000 0.961 59 F HN 0.717 nan 8.300 nan 0.000 0.485 60 C N 0.412 119.575 119.300 -0.228 0.000 2.832 60 C HA 0.421 4.887 4.460 0.010 0.000 0.383 60 C C 0.777 175.706 174.990 -0.102 0.000 1.046 60 C CA -0.442 58.431 59.018 -0.242 0.000 1.242 60 C CB 0.389 27.909 27.740 -0.366 0.000 1.693 60 C HN 0.429 nan 8.230 nan 0.000 0.497 61 S N 3.028 118.682 115.700 -0.077 0.000 2.593 61 S HA 0.435 4.911 4.470 0.010 0.000 0.217 61 S C 1.042 175.625 174.600 -0.028 0.000 0.966 61 S CA 0.916 59.085 58.200 -0.052 0.000 0.914 61 S CB -0.267 62.920 63.200 -0.022 0.000 0.776 61 S HN 1.900 nan 8.310 nan 0.000 0.523 62 G N 0.745 109.558 108.800 0.023 0.000 2.615 62 G HA2 0.037 4.003 3.960 0.010 0.000 0.218 62 G HA3 0.037 4.003 3.960 0.010 0.000 0.218 62 G C 0.082 175.021 174.900 0.065 0.000 1.339 62 G CA -0.807 44.347 45.100 0.090 0.000 0.884 62 G HN 0.672 nan 8.290 nan 0.000 0.559 68 G N 1.722 110.552 108.800 0.051 0.000 2.720 68 G HA2 0.375 4.341 3.960 0.010 0.000 0.237 68 G HA3 0.375 4.341 3.960 0.010 0.000 0.237 68 G C 0.015 174.926 174.900 0.018 0.000 1.239 68 G CA 0.606 45.721 45.100 0.026 0.000 0.847 68 G HN 0.658 nan 8.290 nan 0.000 0.593 69 D N 0.083 120.484 120.400 0.002 0.000 2.417 69 D HA 0.055 4.700 4.640 0.010 0.000 0.250 69 D C 1.056 177.342 176.300 -0.023 0.000 1.166 69 D CA -0.022 53.974 54.000 -0.008 0.000 0.881 69 D CB 1.116 41.908 40.800 -0.013 0.000 1.164 69 D HN 0.184 nan 8.370 nan 0.000 0.467 70 T N 2.276 116.811 114.554 -0.031 0.000 2.732 70 T HA -0.038 4.318 4.350 0.010 0.000 0.261 70 T C 2.019 176.686 174.700 -0.055 0.000 1.040 70 T CA 1.500 63.567 62.100 -0.054 0.000 1.145 70 T CB -0.287 68.532 68.868 -0.082 0.000 0.866 70 T HN 0.647 nan 8.240 nan 0.000 0.427 71 A N 1.799 124.592 122.820 -0.045 0.000 1.859 71 A HA -0.004 4.321 4.320 0.010 0.000 0.217 71 A C 2.641 180.199 177.584 -0.044 0.000 1.198 71 A CA 2.166 54.178 52.037 -0.042 0.000 0.629 71 A CB -1.574 17.407 19.000 -0.032 0.000 0.830 71 A HN 0.513 nan 8.150 nan 0.000 0.446 72 G N -0.881 107.896 108.800 -0.039 0.000 2.446 72 G HA2 -0.016 3.950 3.960 0.010 0.000 0.217 72 G HA3 -0.016 3.950 3.960 0.010 0.000 0.217 72 G C 1.773 176.636 174.900 -0.060 0.000 1.168 72 G CA 1.730 46.804 45.100 -0.043 0.000 0.771 72 G HN 0.891 nan 8.290 nan 0.000 0.551 73 A N 1.089 123.869 122.820 -0.067 0.000 1.898 73 A HA 0.327 4.653 4.320 0.010 0.000 0.216 73 A C 2.836 180.343 177.584 -0.128 0.000 1.181 73 A CA 2.207 54.186 52.037 -0.098 0.000 0.620 73 A CB -0.841 18.110 19.000 -0.083 0.000 0.819 73 A HN 0.801 nan 8.150 nan 0.000 0.442 74 A N 0.295 123.058 122.820 -0.096 0.000 1.883 74 A HA -0.214 4.112 4.320 0.010 0.000 0.217 74 A C 1.767 179.301 177.584 -0.083 0.000 1.186 74 A CA 2.050 54.033 52.037 -0.090 0.000 0.624 74 A CB -0.722 18.236 19.000 -0.070 0.000 0.822 74 A HN 0.457 nan 8.150 nan 0.000 0.444 75 D N 0.109 120.468 120.400 -0.068 0.000 2.104 75 D HA -0.092 4.554 4.640 0.010 0.000 0.194 75 D C 2.247 178.511 176.300 -0.061 0.000 0.994 75 D CA 1.737 55.706 54.000 -0.052 0.000 0.830 75 D CB -0.558 40.217 40.800 -0.042 0.000 0.959 75 D HN 0.428 nan 8.370 nan 0.000 0.452 76 A N 0.970 123.739 122.820 -0.085 0.000 1.908 76 A HA -0.079 4.247 4.320 0.010 0.000 0.218 76 A C 2.313 179.817 177.584 -0.133 0.000 1.181 76 A CA 2.479 54.459 52.037 -0.096 0.000 0.627 76 A CB -0.876 18.059 19.000 -0.108 0.000 0.818 76 A HN 0.243 nan 8.150 nan 0.000 0.445 77 A N 0.463 123.139 122.820 -0.240 0.000 1.865 77 A HA -0.247 4.079 4.320 0.010 0.000 0.217 77 A C 1.925 179.512 177.584 0.004 0.000 1.191 77 A CA 1.960 53.766 52.037 -0.386 0.000 0.623 77 A CB -0.776 17.886 19.000 -0.564 0.000 0.826 77 A HN 0.550 nan 8.150 nan 0.000 0.444 78 N N -0.174 118.534 118.700 0.013 0.000 2.094 78 N HA -0.167 4.579 4.740 0.010 0.000 0.191 78 N C 1.791 177.336 175.510 0.059 0.000 1.023 78 N CA 1.541 54.626 53.050 0.059 0.000 0.857 78 N CB -0.469 38.029 38.487 0.019 0.000 1.013 78 N HN 0.538 nan 8.380 nan 0.000 0.426 79 R N 0.281 120.796 120.500 0.026 0.000 2.092 79 R HA 0.011 4.357 4.340 0.010 0.000 0.231 79 R C 2.115 178.448 176.300 0.056 0.000 1.119 79 R CA 0.665 56.781 56.100 0.026 0.000 0.970 79 R CB -0.323 29.979 30.300 0.002 0.000 0.864 79 R HN 0.058 nan 8.270 nan 0.000 0.440 80 V N 0.528 120.494 119.914 0.087 0.000 2.287 80 V HA -0.228 3.897 4.120 0.010 0.000 0.248 80 V C 2.343 178.534 176.094 0.162 0.000 1.053 80 V CA 1.666 64.054 62.300 0.147 0.000 1.027 80 V CB -0.360 31.619 31.823 0.260 0.000 0.646 80 V HN 0.120 nan 8.190 nan 0.000 0.447 81 V N -0.125 119.906 119.914 0.194 0.000 2.358 81 V HA -0.220 3.906 4.120 0.010 0.000 0.246 81 V C 2.603 178.746 176.094 0.083 0.000 1.047 81 V CA 1.953 64.339 62.300 0.143 0.000 1.035 81 V CB -0.765 31.155 31.823 0.161 0.000 0.658 81 V HN 0.480 nan 8.190 nan 0.000 0.452 82 R N 0.219 120.761 120.500 0.069 0.000 2.096 82 R HA -0.096 4.250 4.340 0.010 0.000 0.235 82 R C 2.434 178.754 176.300 0.035 0.000 1.127 82 R CA 1.404 57.528 56.100 0.041 0.000 0.968 82 R CB -0.607 29.710 30.300 0.029 0.000 0.861 82 R HN 0.531 nan 8.270 nan 0.000 0.440 83 A N 1.438 124.285 122.820 0.044 0.000 1.902 83 A HA -0.141 4.185 4.320 0.010 0.000 0.217 83 A C 2.167 179.773 177.584 0.038 0.000 1.181 83 A CA 1.223 53.281 52.037 0.036 0.000 0.623 83 A CB -0.433 18.592 19.000 0.042 0.000 0.818 83 A HN 0.166 nan 8.150 nan 0.000 0.443 84 I N 0.153 120.754 120.570 0.052 0.000 2.252 84 I HA -0.211 3.965 4.170 0.010 0.000 0.245 84 I C 2.787 178.921 176.117 0.029 0.000 1.102 84 I CA 1.811 63.138 61.300 0.046 0.000 1.385 84 I CB -0.398 37.638 38.000 0.059 0.000 1.064 84 I HN 0.540 nan 8.210 nan 0.000 0.414 85 T N -2.466 112.105 114.554 0.027 0.000 2.995 85 T HA -0.056 4.300 4.350 0.010 0.000 0.269 85 T C 1.655 176.358 174.700 0.004 0.000 1.091 85 T CA 1.062 63.171 62.100 0.015 0.000 1.128 85 T CB -0.362 68.516 68.868 0.017 0.000 0.891 85 T HN 0.398 nan 8.240 nan 0.000 0.492 86 S N 0.281 115.982 115.700 0.002 0.000 2.540 86 S HA 0.362 4.837 4.470 0.010 0.000 0.218 86 S C 0.608 175.194 174.600 -0.023 0.000 0.977 86 S CA -0.705 57.486 58.200 -0.015 0.000 0.918 86 S CB -0.433 62.757 63.200 -0.016 0.000 0.806 86 S HN 0.489 nan 8.310 nan 0.000 0.496 87 L N 4.167 125.386 121.223 -0.007 0.000 2.477 87 L HA 0.248 4.594 4.340 0.010 0.000 0.272 87 L C -2.041 174.821 176.870 -0.013 0.000 1.157 87 L CA -1.350 53.487 54.840 -0.005 0.000 0.889 87 L CB 1.173 43.240 42.059 0.013 0.000 1.158 87 L HN 0.076 nan 8.230 nan 0.000 0.473 88 P HA 0.117 nan 4.420 nan 0.000 0.243 88 P C -0.894 176.415 177.300 0.015 0.000 1.668 88 P CA 0.186 63.259 63.100 -0.044 0.000 0.898 88 P CB 0.010 31.647 31.700 -0.105 0.000 1.637 89 K N 1.139 121.562 120.400 0.039 0.000 2.464 89 K HA 0.429 4.755 4.320 0.010 0.000 0.253 89 K C -2.869 173.767 176.600 0.060 0.000 0.933 89 K CA -2.686 53.648 56.287 0.079 0.000 0.801 89 K CB 2.304 34.843 32.500 0.064 0.000 1.271 89 K HN -0.120 nan 8.250 nan 0.000 0.430 90 P HA -0.002 nan 4.420 nan 0.000 0.264 90 P C -0.638 176.656 177.300 -0.010 0.000 1.193 90 P CA -0.152 62.932 63.100 -0.027 0.000 0.763 90 P CB 0.552 32.180 31.700 -0.119 0.000 0.810 91 V N 5.702 125.608 119.914 -0.014 0.000 2.409 91 V HA 0.391 4.517 4.120 0.010 0.000 0.291 91 V C 0.487 176.578 176.094 -0.005 0.000 1.020 91 V CA -0.533 61.770 62.300 0.005 0.000 0.848 91 V CB 1.491 33.328 31.823 0.024 0.000 0.990 91 V HN 0.385 nan 8.190 nan 0.000 0.430 92 I N 3.995 124.563 120.570 -0.003 0.000 2.406 92 I HA 0.680 4.856 4.170 0.010 0.000 0.290 92 I C 0.344 176.474 176.117 0.022 0.000 0.999 92 I CA -0.635 60.657 61.300 -0.013 0.000 1.124 92 I CB 1.912 39.884 38.000 -0.046 0.000 1.289 92 I HN 0.652 nan 8.210 nan 0.000 0.441 93 A N 4.623 127.454 122.820 0.018 0.000 2.274 93 A HA 0.682 5.008 4.320 0.010 0.000 0.309 93 A C 0.356 177.935 177.584 -0.008 0.000 1.226 93 A CA -0.444 51.608 52.037 0.025 0.000 0.853 93 A CB 0.675 19.632 19.000 -0.071 0.000 1.146 93 A HN 0.885 nan 8.150 nan 0.000 0.518 94 G N 1.554 110.398 108.800 0.074 0.000 2.404 94 G HA2 0.496 4.462 3.960 0.010 0.000 0.316 94 G HA3 0.496 4.462 3.960 0.010 0.000 0.316 94 G C -0.644 174.351 174.900 0.159 0.000 1.074 94 G CA -0.171 45.023 45.100 0.157 0.000 0.989 94 G HN 0.650 nan 8.290 nan 0.000 0.430 95 V N 5.777 125.687 119.914 -0.006 0.000 2.350 95 V HA 0.365 4.490 4.120 0.010 0.000 0.276 95 V C -0.000 175.973 176.094 -0.201 0.000 1.028 95 V CA -0.807 61.315 62.300 -0.297 0.000 0.860 95 V CB 0.644 32.141 31.823 -0.543 0.000 0.990 95 V HN 0.894 nan 8.190 nan 0.000 0.453 96 H N 3.284 122.200 119.070 -0.257 0.000 2.621 96 H HA 0.781 5.342 4.556 0.008 0.000 0.360 96 H C 0.420 175.597 175.328 -0.250 0.000 1.163 96 H CA -0.074 55.743 56.048 -0.384 0.000 1.194 96 H CB 1.712 31.231 29.762 -0.406 0.000 1.649 96 H HN 0.885 nan 8.280 nan 0.000 0.532 97 G N 0.925 109.416 108.800 -0.516 0.000 2.582 97 G HA2 -0.165 3.801 3.960 0.010 0.000 0.288 97 G HA3 -0.165 3.801 3.960 0.010 0.000 0.288 97 G C -0.147 174.340 174.900 -0.688 0.000 1.247 97 G CA 0.808 45.609 45.100 -0.498 0.000 0.972 97 G HN 1.276 nan 8.290 nan 0.000 0.557 98 A N -0.114 122.267 122.820 -0.731 0.000 2.366 98 A HA 0.806 5.132 4.320 0.010 0.000 0.272 98 A C 0.597 177.792 177.584 -0.648 0.000 1.135 98 A CA 1.081 52.458 52.037 -1.100 0.000 0.804 98 A CB 0.725 19.305 19.000 -0.701 0.000 1.064 98 A HN 2.457 nan 8.150 nan 0.000 0.499 99 A N 3.142 125.544 122.820 -0.696 0.000 2.586 99 A HA 0.583 4.909 4.320 0.010 0.000 0.320 99 A C -0.770 176.707 177.584 -0.179 0.000 1.281 99 A CA -0.326 51.542 52.037 -0.280 0.000 0.775 99 A CB 0.409 19.191 19.000 -0.364 0.000 1.122 99 A HN 0.889 nan 8.150 nan 0.000 0.470 100 V N 2.303 122.148 119.914 -0.116 0.000 2.487 100 V HA 0.775 4.901 4.120 0.010 0.000 0.298 100 V C 1.049 177.087 176.094 -0.093 0.000 1.028 100 V CA 0.694 62.942 62.300 -0.088 0.000 0.860 100 V CB 0.796 32.567 31.823 -0.087 0.000 0.991 100 V HN 1.894 nan 8.190 nan 0.000 0.427 101 G N 4.407 113.114 108.800 -0.155 0.000 2.531 101 G HA2 -0.364 3.602 3.960 0.010 0.000 0.274 101 G HA3 -0.364 3.602 3.960 0.010 0.000 0.274 101 G C 0.605 175.640 174.900 0.224 0.000 1.159 101 G CA 1.008 45.914 45.100 -0.324 0.000 0.969 101 G HN 0.964 nan 8.290 nan 0.000 0.554 102 F N 3.034 123.122 119.950 0.230 0.000 2.184 102 F HA -0.010 4.524 4.527 0.011 0.000 0.301 102 F C 2.637 178.525 175.800 0.147 0.000 1.076 102 F CA 2.775 60.901 58.000 0.211 0.000 1.295 102 F CB -0.700 38.388 39.000 0.147 0.000 1.026 102 F HN 0.677 nan 8.300 nan 0.000 0.494 103 G N -0.686 108.141 108.800 0.044 0.000 2.469 103 G HA2 -0.377 3.589 3.960 0.010 0.000 0.220 103 G HA3 -0.377 3.589 3.960 0.010 0.000 0.220 103 G C 1.938 176.887 174.900 0.081 0.000 1.136 103 G CA 1.092 46.203 45.100 0.018 0.000 0.759 103 G HN 0.573 nan 8.290 nan 0.000 0.562 104 C N 0.387 119.727 119.300 0.067 0.000 2.476 104 C HA 0.037 4.503 4.460 0.010 0.000 0.278 104 C C 3.287 178.307 174.990 0.050 0.000 1.274 104 C CA 1.613 60.721 59.018 0.152 0.000 1.713 104 C CB -0.935 26.926 27.740 0.202 0.000 2.039 104 C HN 0.386 nan 8.230 nan 0.000 0.484 105 S N 0.927 116.592 115.700 -0.059 0.000 2.365 105 S HA -0.231 4.245 4.470 0.010 0.000 0.225 105 S C 1.607 176.051 174.600 -0.261 0.000 1.039 105 S CA 1.890 60.002 58.200 -0.148 0.000 1.033 105 S CB -0.678 62.425 63.200 -0.162 0.000 0.887 105 S HN 0.668 nan 8.310 nan 0.000 0.447 106 L N 1.883 122.786 121.223 -0.533 0.000 2.017 106 L HA -0.018 4.328 4.340 0.010 0.000 0.208 106 L C 2.367 179.238 176.870 0.002 0.000 1.073 106 L CA 1.973 56.588 54.840 -0.376 0.000 0.745 106 L CB -1.099 40.663 42.059 -0.495 0.000 0.894 106 L HN 0.229 nan 8.230 nan 0.000 0.432 107 A N -0.146 122.744 122.820 0.117 0.000 1.865 107 A HA -0.198 4.128 4.320 0.010 0.000 0.217 107 A C 2.217 179.806 177.584 0.008 0.000 1.191 107 A CA 2.254 54.321 52.037 0.050 0.000 0.623 107 A CB -1.117 17.896 19.000 0.022 0.000 0.826 107 A HN 0.538 nan 8.150 nan 0.000 0.444 108 L N -0.901 120.320 121.223 -0.005 0.000 2.376 108 L HA -0.074 4.272 4.340 0.010 0.000 0.219 108 L C 2.853 179.711 176.870 -0.019 0.000 1.133 108 L CA 0.624 55.445 54.840 -0.032 0.000 0.816 108 L CB -0.582 41.455 42.059 -0.037 0.000 0.933 108 L HN 0.437 nan 8.230 nan 0.000 0.449 109 A N -0.638 122.176 122.820 -0.011 0.000 2.070 109 A HA -0.095 4.231 4.320 0.010 0.000 0.220 109 A C 1.382 178.972 177.584 0.011 0.000 1.159 109 A CA 0.473 52.513 52.037 0.004 0.000 0.656 109 A CB -0.705 18.304 19.000 0.015 0.000 0.800 109 A HN 0.463 nan 8.150 nan 0.000 0.453 110 C N 0.216 119.523 119.300 0.013 0.000 2.580 110 C HA 0.195 4.661 4.460 0.010 0.000 0.371 110 C C 1.506 176.495 174.990 -0.001 0.000 1.308 110 C CA -0.496 58.531 59.018 0.015 0.000 2.428 110 C CB 0.299 28.055 27.740 0.025 0.000 2.529 110 C HN 0.608 nan 8.230 nan 0.000 0.657 111 D N 0.274 120.668 120.400 -0.010 0.000 2.117 111 D HA -0.000 4.646 4.640 0.010 0.000 0.198 111 D C 0.175 176.465 176.300 -0.017 0.000 0.982 111 D CA 1.442 55.426 54.000 -0.025 0.000 0.828 111 D CB 0.125 40.893 40.800 -0.053 0.000 0.967 111 D HN 0.430 nan 8.370 nan 0.000 0.464 112 L N 0.095 121.314 121.223 -0.007 0.000 2.371 112 L HA 0.486 4.832 4.340 0.010 0.000 0.262 112 L C -0.822 176.068 176.870 0.033 0.000 1.006 112 L CA -0.859 54.006 54.840 0.041 0.000 0.818 112 L CB 3.224 45.306 42.059 0.039 0.000 1.354 112 L HN -0.354 nan 8.230 nan 0.000 0.415 113 V N 2.256 122.219 119.914 0.080 0.000 2.638 113 V HA 0.468 4.594 4.120 0.010 0.000 0.306 113 V C -0.622 175.544 176.094 0.120 0.000 1.052 113 V CA -0.627 61.705 62.300 0.053 0.000 0.885 113 V CB 2.457 34.293 31.823 0.021 0.000 0.999 113 V HN 0.414 nan 8.190 nan 0.000 0.424 114 V N 3.983 123.948 119.914 0.085 0.000 2.350 114 V HA 0.773 4.899 4.120 0.010 0.000 0.285 114 V C 0.325 176.560 176.094 0.235 0.000 1.014 114 V CA -0.479 61.895 62.300 0.122 0.000 0.831 114 V CB 1.576 33.386 31.823 -0.021 0.000 1.000 114 V HN 0.980 nan 8.190 nan 0.000 0.433 115 A N 4.238 127.192 122.820 0.222 0.000 2.288 115 A HA 0.891 5.217 4.320 0.010 0.000 0.320 115 A C 0.435 178.074 177.584 0.092 0.000 1.217 115 A CA -0.198 51.939 52.037 0.167 0.000 0.840 115 A CB 1.045 20.187 19.000 0.236 0.000 1.179 115 A HN 1.233 nan 8.150 nan 0.000 0.504 116 A N 3.801 126.496 122.820 -0.208 0.000 2.406 116 A HA 0.549 4.875 4.320 0.010 0.000 0.243 116 A C -1.436 176.066 177.584 -0.137 0.000 1.082 116 A CA -0.993 50.828 52.037 -0.360 0.000 0.786 116 A CB -0.188 18.311 19.000 -0.835 0.000 1.029 116 A HN 0.579 nan 8.150 nan 0.000 0.495 117 P HA -0.046 nan 4.420 nan 0.000 0.219 117 P C 1.045 178.322 177.300 -0.039 0.000 1.150 117 P CA 1.875 64.951 63.100 -0.041 0.000 0.814 117 P CB 0.125 31.811 31.700 -0.025 0.000 0.787 118 A N -0.337 122.450 122.820 -0.056 0.000 2.251 118 A HA 0.152 4.478 4.320 0.010 0.000 0.209 118 A C 1.160 178.732 177.584 -0.020 0.000 1.187 118 A CA 0.102 52.122 52.037 -0.027 0.000 0.823 118 A CB -1.045 17.943 19.000 -0.021 0.000 0.846 118 A HN 0.308 nan 8.150 nan 0.000 0.486 119 S N -0.191 115.445 115.700 -0.108 0.000 2.589 119 S HA 0.484 4.960 4.470 0.010 0.000 0.265 119 S C -0.297 174.230 174.600 -0.122 0.000 1.342 119 S CA 0.200 58.260 58.200 -0.235 0.000 1.005 119 S CB 0.186 63.161 63.200 -0.376 0.000 0.909 119 S HN 1.071 nan 8.310 nan 0.000 0.555 120 Y N -2.426 117.581 120.300 -0.488 0.000 2.624 120 Y HA 0.773 5.328 4.550 0.008 0.000 0.334 120 Y C -1.953 173.548 175.900 -0.666 0.000 1.155 120 Y CA -2.008 55.865 58.100 -0.378 0.000 1.046 120 Y CB 0.703 39.059 38.460 -0.173 0.000 1.316 120 Y HN 0.533 nan 8.280 nan 0.000 0.457 121 F N 1.792 121.808 119.950 0.110 0.000 2.529 121 F HA 0.653 5.184 4.527 0.005 0.000 0.320 121 F C -0.424 175.451 175.800 0.124 0.000 1.118 121 F CA -0.563 57.459 58.000 0.035 0.000 0.915 121 F CB 2.459 41.458 39.000 -0.002 0.000 1.161 121 F HN 0.679 nan 8.300 nan 0.000 0.445 122 Q N 3.726 123.668 119.800 0.236 0.000 2.352 122 Q HA 0.478 4.823 4.340 0.010 0.000 0.270 122 Q C -2.171 173.906 176.000 0.129 0.000 1.006 122 Q CA -0.644 55.277 55.803 0.196 0.000 0.880 122 Q CB 2.124 30.992 28.738 0.217 0.000 1.392 122 Q HN 0.817 nan 8.270 nan 0.000 0.401 123 L N 3.488 124.805 121.223 0.156 0.000 2.314 123 L HA 0.508 4.853 4.340 0.010 0.000 0.275 123 L C 0.686 177.600 176.870 0.074 0.000 1.068 123 L CA -0.245 54.711 54.840 0.194 0.000 0.894 123 L CB 0.949 43.228 42.059 0.367 0.000 1.275 123 L HN 0.848 nan 8.230 nan 0.000 0.432 124 A N 1.894 124.593 122.820 -0.202 0.000 2.251 124 A HA 0.094 4.420 4.320 0.010 0.000 0.209 124 A C 1.573 179.062 177.584 -0.158 0.000 1.187 124 A CA 0.116 52.061 52.037 -0.154 0.000 0.823 124 A CB -0.353 18.537 19.000 -0.183 0.000 0.846 124 A HN 0.623 nan 8.150 nan 0.000 0.486 125 F N 1.086 121.046 119.950 0.017 0.000 2.091 125 F HA -0.243 4.290 4.527 0.009 0.000 0.299 125 F C 2.890 178.690 175.800 0.000 0.000 1.103 125 F CA 2.022 60.022 58.000 0.000 0.000 1.228 125 F CB -1.111 37.888 39.000 -0.002 0.000 0.984 125 F HN 0.360 nan 8.300 nan 0.000 0.477 126 T N -1.963 112.707 114.554 0.193 0.000 3.035 126 T HA -0.010 4.346 4.350 0.010 0.000 0.268 126 T C 2.091 176.817 174.700 0.043 0.000 1.109 126 T CA 1.033 63.166 62.100 0.055 0.000 1.119 126 T CB -0.807 68.072 68.868 0.017 0.000 0.900 126 T HN 0.322 nan 8.240 nan 0.000 0.503 127 R N 1.452 122.030 120.500 0.131 0.000 2.152 127 R HA 0.168 4.514 4.340 0.010 0.000 0.232 127 R C 2.550 179.074 176.300 0.373 0.000 1.117 127 R CA 1.638 57.881 56.100 0.238 0.000 0.981 127 R CB -1.542 28.849 30.300 0.151 0.000 0.870 127 R HN 0.894 nan 8.270 nan 0.000 0.451 128 V N -3.959 116.106 119.914 0.253 0.000 3.376 128 V HA 0.592 4.717 4.120 0.010 0.000 0.313 128 V C 1.358 177.686 176.094 0.390 0.000 1.393 128 V CA 0.367 62.870 62.300 0.337 0.000 1.125 128 V CB -0.190 31.734 31.823 0.169 0.000 1.037 128 V HN 1.044 nan 8.190 nan 0.000 0.440 129 G N 0.597 109.459 108.800 0.104 0.000 2.136 129 G HA2 -0.208 3.758 3.960 0.010 0.000 0.242 129 G HA3 -0.208 3.758 3.960 0.010 0.000 0.242 129 G C -0.159 174.765 174.900 0.039 0.000 0.989 129 G CA 0.538 45.585 45.100 -0.089 0.000 0.682 129 G HN 0.568 nan 8.290 nan 0.000 0.522 130 L N -0.232 121.043 121.223 0.087 0.000 2.347 130 L HA 0.880 5.226 4.340 0.010 0.000 0.268 130 L C 1.007 177.896 176.870 0.031 0.000 1.019 130 L CA -1.308 53.555 54.840 0.039 0.000 0.806 130 L CB 1.446 43.554 42.059 0.082 0.000 1.339 130 L HN 0.398 nan 8.230 nan 0.000 0.463 131 M N -0.538 119.013 119.600 -0.082 0.000 2.705 131 M HA 0.649 5.135 4.480 0.010 0.000 0.311 131 M C -2.711 173.215 176.300 -0.625 0.000 1.214 131 M CA -1.984 53.199 55.300 -0.195 0.000 0.920 131 M CB 1.520 34.016 32.600 -0.174 0.000 1.687 131 M HN 0.056 nan 8.290 nan 0.000 0.481 132 P HA 0.171 nan 4.420 nan 0.000 0.269 132 P C -1.625 175.189 177.300 -0.811 0.000 1.215 132 P CA 0.162 62.548 63.100 -1.190 0.000 0.780 132 P CB 0.437 31.899 31.700 -0.397 0.000 0.898 133 D N -0.754 119.209 120.400 -0.728 0.000 2.837 133 D HA 0.437 5.083 4.640 0.010 0.000 0.294 133 D C 0.772 177.091 176.300 0.032 0.000 1.158 133 D CA -0.481 53.373 54.000 -0.244 0.000 1.073 133 D CB -0.212 40.486 40.800 -0.169 0.000 1.419 133 D HN 0.527 nan 8.370 nan 0.000 0.584 134 G N -1.746 107.132 108.800 0.130 0.000 2.205 134 G HA2 0.063 4.029 3.960 0.010 0.000 0.269 134 G HA3 0.063 4.029 3.960 0.010 0.000 0.269 134 G C 1.196 176.185 174.900 0.149 0.000 0.977 134 G CA 1.119 46.383 45.100 0.273 0.000 0.652 134 G HN 1.837 nan 8.290 nan 0.000 0.539 135 G N -1.374 107.460 108.800 0.057 0.000 2.141 135 G HA2 0.136 4.102 3.960 0.010 0.000 0.242 135 G HA3 0.136 4.102 3.960 0.010 0.000 0.242 135 G C 1.507 176.418 174.900 0.018 0.000 0.982 135 G CA 1.171 46.286 45.100 0.027 0.000 0.662 135 G HN 2.013 nan 8.290 nan 0.000 0.527 136 A N 0.410 123.242 122.820 0.019 0.000 1.940 136 A HA 0.138 4.464 4.320 0.010 0.000 0.219 136 A C 2.613 180.201 177.584 0.006 0.000 1.176 136 A CA 2.662 54.714 52.037 0.026 0.000 0.631 136 A CB -0.644 18.391 19.000 0.059 0.000 0.814 136 A HN 1.146 nan 8.150 nan 0.000 0.446 137 S N -0.183 115.503 115.700 -0.024 0.000 2.419 137 S HA -0.024 4.452 4.470 0.010 0.000 0.235 137 S C 2.094 176.683 174.600 -0.017 0.000 1.019 137 S CA 1.187 59.371 58.200 -0.027 0.000 0.982 137 S CB -0.305 62.866 63.200 -0.048 0.000 0.789 137 S HN 0.812 nan 8.310 nan 0.000 0.490 138 A N 1.059 123.871 122.820 -0.012 0.000 1.943 138 A HA 0.275 4.601 4.320 0.010 0.000 0.213 138 A C 2.036 179.617 177.584 -0.005 0.000 1.181 138 A CA 0.397 52.428 52.037 -0.009 0.000 0.653 138 A CB -0.433 18.564 19.000 -0.006 0.000 0.833 138 A HN 0.403 nan 8.150 nan 0.000 0.451 139 L N -0.614 120.609 121.223 0.001 0.000 2.027 139 L HA -0.139 4.207 4.340 0.010 0.000 0.206 139 L C 2.533 179.400 176.870 -0.003 0.000 1.074 139 L CA 1.120 55.960 54.840 -0.000 0.000 0.745 139 L CB -0.561 41.500 42.059 0.004 0.000 0.898 139 L HN 0.334 nan 8.230 nan 0.000 0.433 140 L N -0.567 120.659 121.223 0.005 0.000 2.109 140 L HA -0.106 4.240 4.340 0.010 0.000 0.207 140 L C -0.304 176.562 176.870 -0.007 0.000 1.086 140 L CA 1.152 55.997 54.840 0.009 0.000 0.760 140 L CB -1.295 40.786 42.059 0.037 0.000 0.910 140 L HN 0.189 nan 8.230 nan 0.000 0.437 141 P HA -0.150 nan 4.420 nan 0.000 0.220 141 P C 1.441 178.720 177.300 -0.034 0.000 1.148 141 P CA 1.001 64.082 63.100 -0.031 0.000 0.803 141 P CB 0.137 31.819 31.700 -0.030 0.000 0.782 142 L N -1.670 119.537 121.223 -0.026 0.000 2.591 142 L HA 0.110 4.455 4.340 0.010 0.000 0.228 142 L C 1.716 178.567 176.870 -0.031 0.000 1.133 142 L CA 0.988 55.811 54.840 -0.027 0.000 0.880 142 L CB -0.987 41.060 42.059 -0.020 0.000 1.033 142 L HN 0.093 nan 8.230 nan 0.000 0.450 143 L N -0.699 120.506 121.223 -0.030 0.000 2.356 143 L HA 0.117 4.463 4.340 0.010 0.000 0.193 143 L C 1.838 178.689 176.870 -0.032 0.000 1.087 143 L CA 0.631 55.452 54.840 -0.032 0.000 0.817 143 L CB 0.070 42.113 42.059 -0.027 0.000 1.035 143 L HN 0.110 nan 8.230 nan 0.000 0.482 144 I N -2.965 117.587 120.570 -0.031 0.000 4.240 144 I HA 0.570 4.746 4.170 0.010 0.000 0.331 144 I C 0.548 176.580 176.117 -0.142 0.000 1.381 144 I CA -0.142 61.121 61.300 -0.062 0.000 1.136 144 I CB 0.574 38.584 38.000 0.017 0.000 1.137 144 I HN 0.188 nan 8.210 nan 0.000 0.411 145 G N 2.292 111.031 108.800 -0.102 0.000 2.699 145 G HA2 -0.239 3.727 3.960 0.010 0.000 0.686 145 G HA3 -0.239 3.727 3.960 0.010 0.000 0.686 145 G C 0.185 175.021 174.900 -0.106 0.000 1.301 145 G CA 0.048 45.081 45.100 -0.112 0.000 0.816 145 G HN 0.459 nan 8.290 nan 0.000 0.595 146 R N 0.665 121.113 120.500 -0.088 0.000 2.092 146 R HA 0.122 4.468 4.340 0.010 0.000 0.231 146 R C 3.010 179.259 176.300 -0.084 0.000 1.119 146 R CA 2.328 58.385 56.100 -0.071 0.000 0.970 146 R CB -0.466 29.800 30.300 -0.056 0.000 0.864 146 R HN 1.124 nan 8.270 nan 0.000 0.440 147 A N 1.220 123.972 122.820 -0.112 0.000 1.858 147 A HA -0.162 4.164 4.320 0.010 0.000 0.216 147 A C 2.174 179.667 177.584 -0.151 0.000 1.190 147 A CA 1.461 53.426 52.037 -0.120 0.000 0.617 147 A CB -0.442 18.476 19.000 -0.136 0.000 0.827 147 A HN 0.350 nan 8.150 nan 0.000 0.443 148 R N -0.924 119.422 120.500 -0.255 0.000 2.092 148 R HA -0.067 4.279 4.340 0.010 0.000 0.231 148 R C 2.268 178.495 176.300 -0.122 0.000 1.119 148 R CA 1.698 57.587 56.100 -0.352 0.000 0.970 148 R CB -0.691 29.124 30.300 -0.808 0.000 0.864 148 R HN 0.553 nan 8.270 nan 0.000 0.440 149 T N 0.122 114.630 114.554 -0.077 0.000 2.674 149 T HA -0.199 4.157 4.350 0.010 0.000 0.265 149 T C 1.918 176.626 174.700 0.015 0.000 1.039 149 T CA 1.794 63.894 62.100 0.001 0.000 1.150 149 T CB -0.341 68.521 68.868 -0.010 0.000 0.864 149 T HN 0.245 nan 8.240 nan 0.000 0.427 150 S N 0.792 116.484 115.700 -0.013 0.000 2.370 150 S HA -0.168 4.308 4.470 0.010 0.000 0.226 150 S C 2.206 176.818 174.600 0.019 0.000 1.033 150 S CA 1.553 59.751 58.200 -0.003 0.000 1.011 150 S CB -0.275 62.913 63.200 -0.019 0.000 0.852 150 S HN 0.464 nan 8.310 nan 0.000 0.457 151 R N 0.054 120.564 120.500 0.017 0.000 2.070 151 R HA -0.053 4.293 4.340 0.010 0.000 0.233 151 R C 2.557 178.915 176.300 0.097 0.000 1.137 151 R CA 1.915 58.045 56.100 0.050 0.000 0.945 151 R CB -0.408 29.920 30.300 0.046 0.000 0.845 151 R HN 0.458 nan 8.270 nan 0.000 0.430 152 M N 0.124 119.804 119.600 0.133 0.000 2.088 152 M HA -0.241 4.245 4.480 0.010 0.000 0.256 152 M C 2.472 178.859 176.300 0.145 0.000 1.071 152 M CA 2.218 57.621 55.300 0.172 0.000 1.097 152 M CB -0.395 32.331 32.600 0.210 0.000 1.315 152 M HN 0.414 nan 8.290 nan 0.000 0.406 153 A N -0.412 122.478 122.820 0.117 0.000 1.902 153 A HA -0.160 4.166 4.320 0.010 0.000 0.217 153 A C 2.054 179.693 177.584 0.091 0.000 1.181 153 A CA 1.669 53.773 52.037 0.112 0.000 0.623 153 A CB -0.527 18.511 19.000 0.064 0.000 0.818 153 A HN 0.511 nan 8.150 nan 0.000 0.443 154 M N -0.715 118.924 119.600 0.065 0.000 2.334 154 M HA -0.062 4.423 4.480 0.010 0.000 0.266 154 M C 2.196 178.531 176.300 0.059 0.000 1.082 154 M CA 1.693 57.020 55.300 0.045 0.000 1.141 154 M CB -0.080 32.537 32.600 0.028 0.000 1.380 154 M HN 0.669 nan 8.290 nan 0.000 0.440 155 T N -2.998 111.602 114.554 0.077 0.000 3.037 155 T HA 0.394 4.749 4.350 0.010 0.000 0.252 155 T C 1.114 175.870 174.700 0.094 0.000 1.073 155 T CA 0.463 62.612 62.100 0.082 0.000 1.091 155 T CB 0.102 69.020 68.868 0.083 0.000 0.935 155 T HN 0.394 nan 8.240 nan 0.000 0.488 156 A N 0.905 123.789 122.820 0.106 0.000 2.826 156 A HA -0.192 4.133 4.320 0.010 0.000 0.274 156 A C 0.141 177.783 177.584 0.097 0.000 1.443 156 A CA 1.114 53.217 52.037 0.109 0.000 0.833 156 A CB -2.585 16.475 19.000 0.100 0.000 1.023 156 A HN 0.780 nan 8.150 nan 0.000 0.600 157 E N -0.061 120.199 120.200 0.100 0.000 2.374 157 E HA 0.365 4.721 4.350 0.010 0.000 0.260 157 E C 0.270 176.918 176.600 0.079 0.000 1.101 157 E CA -0.357 56.089 56.400 0.077 0.000 0.907 157 E CB 0.483 30.234 29.700 0.084 0.000 1.014 157 E HN 0.508 nan 8.360 nan 0.000 0.427 158 K N 1.785 122.197 120.400 0.020 0.000 2.276 158 K HA 0.253 4.579 4.320 0.010 0.000 0.283 158 K C -0.484 176.125 176.600 0.015 0.000 1.044 158 K CA -0.427 55.866 56.287 0.009 0.000 0.944 158 K CB 0.661 33.019 32.500 -0.236 0.000 1.012 158 K HN 0.263 nan 8.250 nan 0.000 0.472 159 I N 2.796 123.414 120.570 0.080 0.000 2.339 159 I HA 0.054 4.230 4.170 0.010 0.000 0.290 159 I C 0.832 176.984 176.117 0.059 0.000 0.994 159 I CA -0.531 60.752 61.300 -0.027 0.000 1.191 159 I CB 0.854 38.786 38.000 -0.112 0.000 1.343 159 I HN 0.674 nan 8.210 nan 0.000 0.458 160 S N 4.571 120.251 115.700 -0.034 0.000 2.576 160 S HA 0.256 4.732 4.470 0.010 0.000 0.272 160 S C 1.435 176.089 174.600 0.090 0.000 1.352 160 S CA 0.075 58.289 58.200 0.024 0.000 1.021 160 S CB 1.085 64.263 63.200 -0.036 0.000 0.887 160 S HN 0.737 nan 8.310 nan 0.000 0.542 161 A N 2.680 125.587 122.820 0.145 0.000 1.917 161 A HA 0.044 4.370 4.320 0.010 0.000 0.219 161 A C 2.472 180.113 177.584 0.095 0.000 1.182 161 A CA 2.135 54.295 52.037 0.205 0.000 0.633 161 A CB -1.775 17.315 19.000 0.149 0.000 0.819 161 A HN 1.434 nan 8.150 nan 0.000 0.448 162 A N -0.993 121.846 122.820 0.032 0.000 1.865 162 A HA -0.144 4.182 4.320 0.010 0.000 0.217 162 A C 2.343 179.928 177.584 0.003 0.000 1.191 162 A CA 2.526 54.580 52.037 0.029 0.000 0.623 162 A CB -1.458 17.543 19.000 0.001 0.000 0.826 162 A HN 0.459 nan 8.150 nan 0.000 0.444 163 T N 0.379 114.848 114.554 -0.142 0.000 2.708 163 T HA -0.047 4.309 4.350 0.010 0.000 0.266 163 T C 2.233 176.579 174.700 -0.589 0.000 1.037 163 T CA 1.772 63.621 62.100 -0.419 0.000 1.146 163 T CB -0.588 67.919 68.868 -0.601 0.000 0.865 163 T HN 0.639 nan 8.240 nan 0.000 0.435 164 A N 1.121 123.700 122.820 -0.401 0.000 1.917 164 A HA -0.107 4.219 4.320 0.010 0.000 0.219 164 A C 2.035 179.563 177.584 -0.094 0.000 1.182 164 A CA 1.682 53.539 52.037 -0.300 0.000 0.633 164 A CB -1.047 17.754 19.000 -0.331 0.000 0.819 164 A HN 0.492 nan 8.150 nan 0.000 0.448 165 F N 0.770 120.635 119.950 -0.141 0.000 2.102 165 F HA -0.140 4.390 4.527 0.005 0.000 0.298 165 F C 2.181 177.971 175.800 -0.017 0.000 1.105 165 F CA 2.183 60.142 58.000 -0.068 0.000 1.239 165 F CB -0.389 38.587 39.000 -0.040 0.000 0.991 165 F HN 0.361 nan 8.300 nan 0.000 0.474 166 E N -0.979 119.255 120.200 0.057 0.000 2.130 166 E HA -0.266 4.090 4.350 0.010 0.000 0.196 166 E C 1.786 178.455 176.600 0.114 0.000 0.998 166 E CA 1.521 57.944 56.400 0.037 0.000 0.806 166 E CB -0.410 29.364 29.700 0.123 0.000 0.738 166 E HN 0.502 nan 8.360 nan 0.000 0.459 167 W N -0.246 120.990 121.300 -0.108 0.000 2.905 167 W HA 0.204 4.871 4.660 0.012 0.000 0.251 167 W C 1.421 177.850 176.519 -0.151 0.000 1.305 167 W CA 0.977 58.259 57.345 -0.106 0.000 1.465 167 W CB -0.175 29.243 29.460 -0.071 0.000 1.122 167 W HN 0.184 nan 8.180 nan 0.000 0.659 168 G N 0.246 109.037 108.800 -0.015 0.000 2.136 168 G HA2 -0.373 3.593 3.960 0.010 0.000 0.242 168 G HA3 -0.373 3.593 3.960 0.010 0.000 0.242 168 G C 1.100 175.956 174.900 -0.072 0.000 0.989 168 G CA 0.429 45.462 45.100 -0.112 0.000 0.682 168 G HN 0.302 nan 8.290 nan 0.000 0.522 169 M N -0.086 119.490 119.600 -0.040 0.000 2.229 169 M HA 0.247 4.733 4.480 0.010 0.000 0.264 169 M C 1.251 177.452 176.300 -0.165 0.000 1.063 169 M CA 1.798 57.042 55.300 -0.093 0.000 1.114 169 M CB -0.041 32.470 32.600 -0.148 0.000 1.387 169 M HN 0.617 nan 8.290 nan 0.000 0.420 170 I N -4.032 116.452 120.570 -0.144 0.000 2.769 170 I HA 0.346 4.522 4.170 0.010 0.000 0.298 170 I C 0.890 177.025 176.117 0.030 0.000 1.128 170 I CA -0.722 60.525 61.300 -0.089 0.000 1.031 170 I CB 1.804 39.721 38.000 -0.138 0.000 1.235 170 I HN -0.062 nan 8.210 nan 0.000 0.423 171 S N 2.022 117.766 115.700 0.075 0.000 2.387 171 S HA 0.021 4.497 4.470 0.010 0.000 0.226 171 S C 0.375 175.024 174.600 0.082 0.000 1.026 171 S CA 0.829 59.060 58.200 0.052 0.000 0.972 171 S CB -0.604 62.670 63.200 0.123 0.000 0.814 171 S HN 0.829 nan 8.310 nan 0.000 0.477 172 H N -0.459 118.744 119.070 0.221 0.000 2.717 172 H HA 0.752 5.313 4.556 0.009 0.000 0.366 172 H C -1.254 174.099 175.328 0.041 0.000 1.132 172 H CA -0.759 55.386 56.048 0.161 0.000 1.180 172 H CB 1.679 31.478 29.762 0.061 0.000 1.678 172 H HN 0.251 nan 8.280 nan 0.000 0.537 173 I N 1.790 122.255 120.570 -0.174 0.000 2.646 173 I HA 0.559 4.734 4.170 0.010 0.000 0.299 173 I C -0.427 175.594 176.117 -0.161 0.000 1.036 173 I CA -0.163 60.972 61.300 -0.276 0.000 1.074 173 I CB 1.778 39.331 38.000 -0.743 0.000 1.258 173 I HN 0.817 nan 8.210 nan 0.000 0.430 174 T N 2.434 116.962 114.554 -0.043 0.000 2.916 174 T HA 0.921 5.277 4.350 0.010 0.000 0.292 174 T C -0.525 174.168 174.700 -0.012 0.000 1.064 174 T CA -0.384 61.719 62.100 0.005 0.000 1.011 174 T CB 1.474 70.422 68.868 0.134 0.000 1.152 174 T HN 0.782 nan 8.240 nan 0.000 0.510 175 S N 0.169 115.867 115.700 -0.004 0.000 2.671 175 S HA 0.899 5.375 4.470 0.010 0.000 0.277 175 S C 0.461 175.066 174.600 0.009 0.000 1.165 175 S CA -0.322 57.872 58.200 -0.010 0.000 0.822 175 S CB 0.915 64.094 63.200 -0.034 0.000 1.150 175 S HN 2.456 nan 8.310 nan 0.000 0.479 176 A N 1.598 124.421 122.820 0.004 0.000 5.700 176 A HA -0.198 4.128 4.320 0.010 0.000 0.288 176 A C 0.640 178.237 177.584 0.023 0.000 2.009 176 A CA 1.310 53.352 52.037 0.009 0.000 0.716 176 A CB -2.242 16.761 19.000 0.006 0.000 1.208 176 A HN 1.706 nan 8.150 nan 0.000 0.371 177 D N 0.240 120.654 120.400 0.024 0.000 2.336 177 D HA 0.197 4.843 4.640 0.010 0.000 0.228 177 D C 0.759 177.088 176.300 0.048 0.000 1.120 177 D CA 0.844 54.866 54.000 0.036 0.000 0.839 177 D CB -0.356 40.458 40.800 0.023 0.000 0.932 177 D HN 0.720 nan 8.370 nan 0.000 0.509 178 E N -0.673 119.556 120.200 0.048 0.000 2.489 178 E HA -0.062 4.294 4.350 0.010 0.000 0.193 178 E C 0.858 177.490 176.600 0.054 0.000 1.057 178 E CA -0.281 56.140 56.400 0.034 0.000 0.866 178 E CB -0.104 29.605 29.700 0.014 0.000 0.916 178 E HN 0.324 nan 8.360 nan 0.000 0.500 179 Y N 2.475 122.761 120.300 -0.023 0.000 2.070 179 Y HA -0.299 4.256 4.550 0.008 0.000 0.280 179 Y C 1.730 177.612 175.900 -0.030 0.000 1.148 179 Y CA 2.130 60.216 58.100 -0.024 0.000 1.125 179 Y CB -0.023 38.428 38.460 -0.014 0.000 0.975 179 Y HN -0.090 nan 8.280 nan 0.000 0.492 180 E N -0.117 119.956 120.200 -0.212 0.000 2.085 180 E HA -0.200 4.156 4.350 0.010 0.000 0.194 180 E C 2.561 179.017 176.600 -0.241 0.000 0.994 180 E CA 1.546 57.752 56.400 -0.323 0.000 0.801 180 E CB -0.605 29.033 29.700 -0.104 0.000 0.743 180 E HN 0.416 nan 8.360 nan 0.000 0.453 181 S N -0.276 115.342 115.700 -0.136 0.000 2.356 181 S HA -0.145 4.330 4.470 0.010 0.000 0.223 181 S C 2.050 176.580 174.600 -0.116 0.000 1.032 181 S CA 1.248 59.389 58.200 -0.099 0.000 1.005 181 S CB -0.298 62.870 63.200 -0.053 0.000 0.867 181 S HN 0.116 nan 8.310 nan 0.000 0.449 182 V N 2.119 121.959 119.914 -0.124 0.000 2.295 182 V HA -0.130 3.996 4.120 0.010 0.000 0.246 182 V C 2.474 178.456 176.094 -0.187 0.000 1.049 182 V CA 1.877 64.106 62.300 -0.119 0.000 1.024 182 V CB -0.843 30.935 31.823 -0.075 0.000 0.648 182 V HN 0.516 nan 8.190 nan 0.000 0.447 183 L N 0.125 121.171 121.223 -0.296 0.000 1.989 183 L HA -0.191 4.154 4.340 0.010 0.000 0.211 183 L C 2.498 179.240 176.870 -0.214 0.000 1.071 183 L CA 2.661 57.310 54.840 -0.319 0.000 0.749 183 L CB -1.128 40.619 42.059 -0.521 0.000 0.890 183 L HN 0.361 nan 8.230 nan 0.000 0.431 184 T N -0.296 114.145 114.554 -0.187 0.000 2.665 184 T HA -0.209 4.147 4.350 0.010 0.000 0.268 184 T C 1.504 176.150 174.700 -0.090 0.000 1.035 184 T CA 1.758 63.786 62.100 -0.119 0.000 1.151 184 T CB -0.444 68.365 68.868 -0.098 0.000 0.862 184 T HN 0.434 nan 8.240 nan 0.000 0.438 185 D N 0.467 120.813 120.400 -0.089 0.000 2.117 185 D HA -0.038 4.608 4.640 0.010 0.000 0.197 185 D C 2.254 178.515 176.300 -0.065 0.000 0.987 185 D CA 0.590 54.554 54.000 -0.060 0.000 0.829 185 D CB -0.518 40.253 40.800 -0.048 0.000 0.961 185 D HN 0.218 nan 8.370 nan 0.000 0.460 186 V N 1.134 120.980 119.914 -0.113 0.000 2.358 186 V HA -0.158 3.968 4.120 0.010 0.000 0.246 186 V C 2.477 178.512 176.094 -0.097 0.000 1.047 186 V CA 0.858 63.075 62.300 -0.139 0.000 1.035 186 V CB -0.178 31.465 31.823 -0.301 0.000 0.658 186 V HN 0.231 nan 8.190 nan 0.000 0.452 187 L N 0.393 121.560 121.223 -0.094 0.000 2.093 187 L HA -0.179 4.167 4.340 0.010 0.000 0.208 187 L C 3.070 179.928 176.870 -0.021 0.000 1.085 187 L CA 2.517 57.322 54.840 -0.058 0.000 0.755 187 L CB -1.484 40.540 42.059 -0.060 0.000 0.904 187 L HN 0.457 nan 8.230 nan 0.000 0.435 188 R N -0.291 120.196 120.500 -0.021 0.000 2.075 188 R HA -0.151 4.194 4.340 0.010 0.000 0.232 188 R C 2.423 178.737 176.300 0.023 0.000 1.126 188 R CA 1.731 57.831 56.100 0.001 0.000 0.963 188 R CB -1.553 28.743 30.300 -0.006 0.000 0.858 188 R HN 0.441 nan 8.270 nan 0.000 0.435 189 S N -0.205 115.508 115.700 0.021 0.000 2.368 189 S HA -0.081 4.395 4.470 0.010 0.000 0.224 189 S C 2.105 176.766 174.600 0.101 0.000 1.029 189 S CA 1.500 59.731 58.200 0.052 0.000 0.988 189 S CB -0.236 62.991 63.200 0.045 0.000 0.838 189 S HN 0.354 nan 8.310 nan 0.000 0.462 190 V N 2.284 122.245 119.914 0.079 0.000 2.407 190 V HA -0.057 4.069 4.120 0.010 0.000 0.245 190 V C 2.767 178.987 176.094 0.210 0.000 1.041 190 V CA 1.807 64.185 62.300 0.131 0.000 1.040 190 V CB -0.839 30.965 31.823 -0.032 0.000 0.671 190 V HN 0.778 nan 8.190 nan 0.000 0.455 191 S N 0.734 116.502 115.700 0.113 0.000 2.507 191 S HA -0.029 4.447 4.470 0.010 0.000 0.235 191 S C 1.684 176.343 174.600 0.099 0.000 0.988 191 S CA 1.142 59.406 58.200 0.106 0.000 0.944 191 S CB -0.250 62.985 63.200 0.060 0.000 0.762 191 S HN 0.569 nan 8.310 nan 0.000 0.526 192 G N 0.311 109.170 108.800 0.099 0.000 3.233 192 G HA2 0.537 4.503 3.960 0.010 0.000 0.234 192 G HA3 0.537 4.503 3.960 0.010 0.000 0.234 192 G C 0.480 175.419 174.900 0.065 0.000 1.137 192 G CA -0.007 45.134 45.100 0.068 0.000 0.763 192 G HN 0.659 nan 8.290 nan 0.000 0.549 193 G N 0.438 109.312 108.800 0.124 0.000 2.557 193 G HA2 0.515 4.481 3.960 0.010 0.000 0.292 193 G HA3 0.515 4.481 3.960 0.010 0.000 0.292 193 G C -2.319 172.435 174.900 -0.244 0.000 1.237 193 G CA -1.183 43.938 45.100 0.034 0.000 0.978 193 G HN -0.003 nan 8.290 nan 0.000 0.498 194 P HA 0.152 nan 4.420 nan 0.000 0.260 194 P C 0.845 177.734 177.300 -0.684 0.000 1.651 194 P CA -0.043 62.759 63.100 -0.496 0.000 1.139 194 P CB 0.392 31.845 31.700 -0.411 0.000 1.756 195 T N 2.317 116.683 114.554 -0.313 0.000 2.720 195 T HA -0.142 4.214 4.350 0.010 0.000 0.268 195 T C 1.796 176.489 174.700 -0.011 0.000 1.037 195 T CA 1.294 63.348 62.100 -0.077 0.000 1.144 195 T CB -0.416 68.479 68.868 0.045 0.000 0.864 195 T HN 0.252 nan 8.240 nan 0.000 0.444 196 L N 0.713 121.926 121.223 -0.017 0.000 2.093 196 L HA -0.042 4.304 4.340 0.010 0.000 0.208 196 L C 3.112 180.078 176.870 0.161 0.000 1.085 196 L CA 1.093 55.983 54.840 0.084 0.000 0.755 196 L CB -0.776 41.351 42.059 0.113 0.000 0.904 196 L HN 0.244 nan 8.230 nan 0.000 0.435 197 A N 0.204 123.040 122.820 0.027 0.000 1.908 197 A HA -0.218 4.108 4.320 0.010 0.000 0.218 197 A C 2.034 179.739 177.584 0.203 0.000 1.181 197 A CA 1.590 53.666 52.037 0.066 0.000 0.627 197 A CB -0.686 18.253 19.000 -0.102 0.000 0.818 197 A HN 0.284 nan 8.150 nan 0.000 0.445 198 F N 0.323 120.337 119.950 0.107 0.000 2.134 198 F HA -0.012 4.522 4.527 0.011 0.000 0.299 198 F C 2.676 178.516 175.800 0.067 0.000 1.097 198 F CA 0.411 58.458 58.000 0.079 0.000 1.264 198 F CB -1.485 37.547 39.000 0.054 0.000 1.001 198 F HN 0.258 nan 8.300 nan 0.000 0.479 199 G N -0.968 107.974 108.800 0.237 0.000 2.459 199 G HA2 -0.289 3.677 3.960 0.010 0.000 0.217 199 G HA3 -0.289 3.677 3.960 0.010 0.000 0.217 199 G C 1.615 176.516 174.900 0.002 0.000 1.183 199 G CA 0.786 45.920 45.100 0.058 0.000 0.776 199 G HN 0.382 nan 8.290 nan 0.000 0.552 200 W N 1.004 122.348 121.300 0.074 0.000 2.355 200 W HA -0.030 4.636 4.660 0.009 0.000 0.309 200 W C 3.178 179.735 176.519 0.064 0.000 1.206 200 W CA 1.699 59.078 57.345 0.056 0.000 1.284 200 W CB -0.675 28.807 29.460 0.037 0.000 1.145 200 W HN 0.091 nan 8.180 nan 0.000 0.502 201 T N 0.439 115.186 114.554 0.321 0.000 2.653 201 T HA -0.287 4.069 4.350 0.010 0.000 0.268 201 T C 1.624 176.414 174.700 0.150 0.000 1.035 201 T CA 1.941 64.174 62.100 0.221 0.000 1.154 201 T CB -0.370 68.638 68.868 0.234 0.000 0.862 201 T HN 0.144 nan 8.240 nan 0.000 0.441 202 K N 0.393 120.866 120.400 0.122 0.000 2.032 202 K HA -0.099 4.227 4.320 0.010 0.000 0.209 202 K C 2.588 179.213 176.600 0.042 0.000 1.048 202 K CA 1.205 57.527 56.287 0.060 0.000 0.927 202 K CB -0.185 32.335 32.500 0.034 0.000 0.712 202 K HN 0.185 nan 8.250 nan 0.000 0.441 203 R N 0.524 121.043 120.500 0.030 0.000 2.091 203 R HA -0.156 4.190 4.340 0.010 0.000 0.238 203 R C 2.194 178.534 176.300 0.068 0.000 1.136 203 R CA 1.505 57.609 56.100 0.006 0.000 0.959 203 R CB -0.181 30.067 30.300 -0.087 0.000 0.856 203 R HN 0.214 nan 8.270 nan 0.000 0.437 204 A N 0.755 123.649 122.820 0.124 0.000 1.873 204 A HA -0.095 4.230 4.320 0.010 0.000 0.215 204 A C 2.171 179.798 177.584 0.071 0.000 1.186 204 A CA 1.016 53.122 52.037 0.115 0.000 0.616 204 A CB -0.536 18.547 19.000 0.138 0.000 0.823 204 A HN 0.319 nan 8.150 nan 0.000 0.442 205 L N -0.614 120.647 121.223 0.063 0.000 2.012 205 L HA -0.255 4.091 4.340 0.010 0.000 0.210 205 L C 3.136 180.022 176.870 0.027 0.000 1.073 205 L CA 1.211 56.075 54.840 0.040 0.000 0.748 205 L CB -0.609 41.471 42.059 0.034 0.000 0.891 205 L HN 0.463 nan 8.230 nan 0.000 0.431 206 A N -0.009 122.827 122.820 0.026 0.000 1.883 206 A HA -0.225 4.101 4.320 0.010 0.000 0.217 206 A C 2.522 180.116 177.584 0.017 0.000 1.186 206 A CA 1.925 53.972 52.037 0.016 0.000 0.624 206 A CB -0.786 18.219 19.000 0.008 0.000 0.822 206 A HN 0.430 nan 8.150 nan 0.000 0.444 207 A N -0.331 122.505 122.820 0.026 0.000 1.933 207 A HA 0.160 4.486 4.320 0.010 0.000 0.218 207 A C 2.462 180.059 177.584 0.022 0.000 1.175 207 A CA 2.063 54.115 52.037 0.026 0.000 0.628 207 A CB -0.906 18.118 19.000 0.040 0.000 0.814 207 A HN 1.086 nan 8.150 nan 0.000 0.444 208 A N -0.844 121.990 122.820 0.024 0.000 1.969 208 A HA -0.002 4.324 4.320 0.010 0.000 0.218 208 A C 2.211 179.800 177.584 0.008 0.000 1.169 208 A CA 2.380 54.427 52.037 0.016 0.000 0.635 208 A CB -0.635 18.376 19.000 0.019 0.000 0.810 208 A HN 0.839 nan 8.150 nan 0.000 0.445 209 T N -4.543 110.015 114.554 0.007 0.000 2.986 209 T HA 0.388 4.744 4.350 0.010 0.000 0.264 209 T C 0.849 175.550 174.700 0.001 0.000 0.964 209 T CA 0.113 62.214 62.100 0.001 0.000 0.895 209 T CB -0.135 68.732 68.868 -0.001 0.000 1.163 209 T HN 0.158 nan 8.240 nan 0.000 0.517 210 L N 1.142 122.367 121.223 0.004 0.000 2.872 210 L HA 0.604 4.950 4.340 0.010 0.000 0.245 210 L C 2.421 179.292 176.870 0.003 0.000 1.211 210 L CA -0.061 54.781 54.840 0.004 0.000 1.013 210 L CB -0.027 42.036 42.059 0.006 0.000 1.326 210 L HN 0.292 nan 8.230 nan 0.000 0.525 211 A N 0.166 122.987 122.820 0.002 0.000 1.933 211 A HA -0.139 4.187 4.320 0.010 0.000 0.218 211 A C 2.012 179.596 177.584 -0.001 0.000 1.175 211 A CA 1.439 53.477 52.037 0.002 0.000 0.628 211 A CB -0.064 18.937 19.000 0.002 0.000 0.814 211 A HN 0.306 nan 8.150 nan 0.000 0.444 212 E N -0.724 119.474 120.200 -0.003 0.000 2.479 212 E HA 0.047 4.403 4.350 0.010 0.000 0.193 212 E C 1.592 178.189 176.600 -0.005 0.000 1.049 212 E CA -0.044 56.352 56.400 -0.006 0.000 0.870 212 E CB -0.129 29.566 29.700 -0.009 0.000 0.944 212 E HN 0.514 nan 8.360 nan 0.000 0.492 213 L N 1.420 122.642 121.223 -0.001 0.000 2.012 213 L HA -0.182 4.163 4.340 0.010 0.000 0.210 213 L C 1.869 178.739 176.870 0.001 0.000 1.073 213 L CA 1.987 56.828 54.840 0.002 0.000 0.748 213 L CB -0.173 41.890 42.059 0.008 0.000 0.891 213 L HN 0.016 nan 8.230 nan 0.000 0.431 214 E N -0.889 119.311 120.200 0.000 0.000 2.076 214 E HA -0.116 4.239 4.350 0.010 0.000 0.190 214 E C -0.414 176.181 176.600 -0.007 0.000 0.979 214 E CA 1.041 57.440 56.400 -0.002 0.000 0.807 214 E CB -0.728 28.971 29.700 -0.001 0.000 0.761 214 E HN 0.455 nan 8.360 nan 0.000 0.454 215 P HA -0.150 nan 4.420 nan 0.000 0.216 215 P C 1.371 178.661 177.300 -0.016 0.000 1.150 215 P CA 0.986 64.078 63.100 -0.012 0.000 0.837 215 P CB 0.115 31.808 31.700 -0.011 0.000 0.786 216 V N -0.452 119.452 119.914 -0.016 0.000 2.379 216 V HA -0.227 3.899 4.120 0.010 0.000 0.245 216 V C 2.501 178.580 176.094 -0.027 0.000 1.044 216 V CA 1.677 63.964 62.300 -0.022 0.000 1.036 216 V CB -1.177 30.634 31.823 -0.021 0.000 0.664 216 V HN 0.146 nan 8.190 nan 0.000 0.453 217 Q N -0.176 119.614 119.800 -0.017 0.000 2.135 217 Q HA -0.213 4.133 4.340 0.010 0.000 0.204 217 Q C 2.397 178.381 176.000 -0.026 0.000 0.981 217 Q CA 1.787 57.579 55.803 -0.017 0.000 0.856 217 Q CB -0.386 28.352 28.738 -0.001 0.000 0.902 217 Q HN 0.686 nan 8.270 nan 0.000 0.425 218 A N 0.836 123.642 122.820 -0.024 0.000 1.902 218 A HA -0.171 4.155 4.320 0.010 0.000 0.217 218 A C 2.000 179.564 177.584 -0.034 0.000 1.181 218 A CA 1.139 53.160 52.037 -0.026 0.000 0.623 218 A CB -0.553 18.434 19.000 -0.021 0.000 0.818 218 A HN 0.306 nan 8.150 nan 0.000 0.443 219 I N -0.509 120.039 120.570 -0.036 0.000 2.252 219 I HA -0.236 3.940 4.170 0.010 0.000 0.245 219 I C 2.433 178.517 176.117 -0.056 0.000 1.102 219 I CA 1.468 62.743 61.300 -0.041 0.000 1.385 219 I CB -0.445 37.532 38.000 -0.039 0.000 1.064 219 I HN 0.413 nan 8.210 nan 0.000 0.414 220 E N 1.005 121.166 120.200 -0.065 0.000 2.110 220 E HA -0.190 4.166 4.350 0.010 0.000 0.193 220 E C 2.341 178.888 176.600 -0.089 0.000 0.988 220 E CA 1.253 57.598 56.400 -0.092 0.000 0.804 220 E CB -0.144 29.495 29.700 -0.102 0.000 0.745 220 E HN 0.522 nan 8.360 nan 0.000 0.458 221 A N 1.409 124.189 122.820 -0.067 0.000 1.872 221 A HA -0.224 4.102 4.320 0.010 0.000 0.214 221 A C 2.078 179.625 177.584 -0.061 0.000 1.187 221 A CA 1.476 53.476 52.037 -0.063 0.000 0.614 221 A CB -0.431 18.541 19.000 -0.048 0.000 0.826 221 A HN 0.256 nan 8.150 nan 0.000 0.442 222 E N -0.312 119.856 120.200 -0.052 0.000 2.049 222 E HA -0.163 4.193 4.350 0.010 0.000 0.198 222 E C 2.055 178.622 176.600 -0.056 0.000 1.007 222 E CA 1.423 57.794 56.400 -0.047 0.000 0.809 222 E CB -0.547 29.130 29.700 -0.038 0.000 0.749 222 E HN 0.465 nan 8.360 nan 0.000 0.450 223 G N 0.270 109.031 108.800 -0.065 0.000 2.446 223 G HA2 -0.359 3.607 3.960 0.010 0.000 0.217 223 G HA3 -0.359 3.607 3.960 0.010 0.000 0.217 223 G C 1.574 176.420 174.900 -0.091 0.000 1.168 223 G CA 1.030 46.087 45.100 -0.073 0.000 0.771 223 G HN 0.275 nan 8.290 nan 0.000 0.551 224 Q N -0.157 119.577 119.800 -0.109 0.000 2.124 224 Q HA 0.104 4.450 4.340 0.010 0.000 0.202 224 Q C 2.519 178.435 176.000 -0.140 0.000 0.977 224 Q CA 0.901 56.620 55.803 -0.140 0.000 0.850 224 Q CB -0.366 28.288 28.738 -0.140 0.000 0.901 224 Q HN 0.516 nan 8.270 nan 0.000 0.429 225 L N -0.691 120.472 121.223 -0.101 0.000 2.083 225 L HA -0.152 4.193 4.340 0.010 0.000 0.209 225 L C 2.199 179.030 176.870 -0.065 0.000 1.083 225 L CA 1.138 55.930 54.840 -0.080 0.000 0.752 225 L CB -0.484 41.541 42.059 -0.056 0.000 0.899 225 L HN 0.275 nan 8.230 nan 0.000 0.433 226 A N -0.242 122.544 122.820 -0.057 0.000 1.873 226 A HA -0.127 4.199 4.320 0.010 0.000 0.215 226 A C 2.186 179.748 177.584 -0.037 0.000 1.186 226 A CA 1.243 53.259 52.037 -0.036 0.000 0.616 226 A CB -0.640 18.343 19.000 -0.029 0.000 0.823 226 A HN 0.353 nan 8.150 nan 0.000 0.442 227 L N 0.348 121.528 121.223 -0.071 0.000 2.141 227 L HA -0.136 4.209 4.340 0.010 0.000 0.209 227 L C 2.572 179.382 176.870 -0.101 0.000 1.094 227 L CA 1.288 56.085 54.840 -0.071 0.000 0.763 227 L CB -0.652 41.346 42.059 -0.102 0.000 0.908 227 L HN 0.449 nan 8.230 nan 0.000 0.437 228 V N -3.516 116.263 119.914 -0.225 0.000 2.720 228 V HA -0.148 3.978 4.120 0.010 0.000 0.256 228 V C 2.055 178.203 176.094 0.090 0.000 1.082 228 V CA 1.374 63.509 62.300 -0.275 0.000 1.101 228 V CB -0.514 31.101 31.823 -0.347 0.000 0.693 228 V HN 0.277 nan 8.190 nan 0.000 0.479 229 E N 1.663 121.897 120.200 0.056 0.000 2.482 229 E HA 0.071 4.427 4.350 0.010 0.000 0.196 229 E C 1.220 177.894 176.600 0.123 0.000 1.047 229 E CA 0.756 57.210 56.400 0.090 0.000 0.869 229 E CB -0.499 29.229 29.700 0.046 0.000 0.836 229 E HN 0.955 nan 8.360 nan 0.000 0.520 230 T N -3.204 111.441 114.554 0.152 0.000 2.882 230 T HA 0.497 4.853 4.350 0.010 0.000 0.287 230 T C 1.365 176.181 174.700 0.193 0.000 1.014 230 T CA -0.099 62.096 62.100 0.158 0.000 1.049 230 T CB 1.870 70.824 68.868 0.143 0.000 1.001 230 T HN -0.056 nan 8.240 nan 0.000 0.525 231 A N 1.236 124.158 122.820 0.169 0.000 1.933 231 A HA -0.044 4.282 4.320 0.010 0.000 0.218 231 A C 1.974 179.672 177.584 0.190 0.000 1.175 231 A CA 1.437 53.568 52.037 0.158 0.000 0.628 231 A CB -0.921 18.172 19.000 0.156 0.000 0.814 231 A HN 0.883 nan 8.150 nan 0.000 0.444 232 D N -1.197 119.346 120.400 0.238 0.000 2.178 232 D HA -0.116 4.529 4.640 0.010 0.000 0.201 232 D C 1.487 178.026 176.300 0.399 0.000 0.980 232 D CA 1.033 55.249 54.000 0.360 0.000 0.842 232 D CB -0.333 40.623 40.800 0.261 0.000 0.948 232 D HN 0.492 nan 8.370 nan 0.000 0.472 233 F N 1.546 121.595 119.950 0.165 0.000 2.163 233 F HA -0.003 4.529 4.527 0.009 0.000 0.297 233 F C 2.266 178.152 175.800 0.144 0.000 1.094 233 F CA 0.997 59.085 58.000 0.146 0.000 1.290 233 F CB -0.154 38.896 39.000 0.084 0.000 1.017 233 F HN -0.238 nan 8.300 nan 0.000 0.483 234 R N 0.259 120.717 120.500 -0.070 0.000 2.083 234 R HA -0.245 4.100 4.340 0.010 0.000 0.237 234 R C 2.274 178.495 176.300 -0.132 0.000 1.137 234 R CA 2.046 58.041 56.100 -0.175 0.000 0.951 234 R CB -0.489 29.799 30.300 -0.020 0.000 0.851 234 R HN 0.349 nan 8.270 nan 0.000 0.434 235 E N -0.329 119.865 120.200 -0.011 0.000 2.047 235 E HA -0.086 4.270 4.350 0.010 0.000 0.191 235 E C 1.807 178.376 176.600 -0.052 0.000 0.987 235 E CA 1.838 58.221 56.400 -0.029 0.000 0.799 235 E CB -0.700 28.996 29.700 -0.008 0.000 0.752 235 E HN 0.445 nan 8.360 nan 0.000 0.449 236 G N 0.433 109.304 108.800 0.118 0.000 2.491 236 G HA2 -0.293 3.673 3.960 0.010 0.000 0.218 236 G HA3 -0.293 3.673 3.960 0.010 0.000 0.218 236 G C 1.738 176.676 174.900 0.063 0.000 1.180 236 G CA 1.537 46.760 45.100 0.205 0.000 0.774 236 G HN 0.479 nan 8.290 nan 0.000 0.562 237 A N 0.556 123.287 122.820 -0.150 0.000 1.898 237 A HA 0.031 4.356 4.320 0.010 0.000 0.216 237 A C 2.334 179.901 177.584 -0.029 0.000 1.181 237 A CA 1.801 53.750 52.037 -0.147 0.000 0.620 237 A CB -0.470 18.233 19.000 -0.495 0.000 0.819 237 A HN 0.373 nan 8.150 nan 0.000 0.442 238 R N 0.015 120.464 120.500 -0.085 0.000 2.083 238 R HA -0.154 4.192 4.340 0.010 0.000 0.237 238 R C 2.212 178.501 176.300 -0.018 0.000 1.137 238 R CA 1.818 57.889 56.100 -0.048 0.000 0.951 238 R CB -0.526 29.735 30.300 -0.064 0.000 0.851 238 R HN 0.392 nan 8.270 nan 0.000 0.434 239 A N 0.461 123.270 122.820 -0.018 0.000 1.898 239 A HA -0.148 4.178 4.320 0.010 0.000 0.216 239 A C 2.010 179.616 177.584 0.038 0.000 1.181 239 A CA 1.086 53.110 52.037 -0.023 0.000 0.620 239 A CB -0.783 18.169 19.000 -0.079 0.000 0.819 239 A HN 0.504 nan 8.150 nan 0.000 0.442 240 F N 0.787 120.712 119.950 -0.041 0.000 2.065 240 F HA -0.216 4.317 4.527 0.009 0.000 0.298 240 F C 2.472 178.260 175.800 -0.021 0.000 1.112 240 F CA 2.083 60.075 58.000 -0.014 0.000 1.212 240 F CB -0.300 38.708 39.000 0.013 0.000 0.975 240 F HN 0.115 nan 8.300 nan 0.000 0.476 241 R N 0.049 120.561 120.500 0.020 0.000 2.091 241 R HA -0.182 4.163 4.340 0.010 0.000 0.238 241 R C 1.815 178.041 176.300 -0.124 0.000 1.136 241 R CA 1.963 58.023 56.100 -0.067 0.000 0.959 241 R CB -0.526 29.774 30.300 0.001 0.000 0.856 241 R HN 0.419 nan 8.270 nan 0.000 0.437 242 E N -0.371 119.775 120.200 -0.091 0.000 2.476 242 E HA 0.046 4.401 4.350 0.010 0.000 0.191 242 E C 0.277 176.815 176.600 -0.105 0.000 1.064 242 E CA 0.355 56.704 56.400 -0.085 0.000 0.866 242 E CB 0.373 30.037 29.700 -0.060 0.000 0.952 242 E HN 0.317 nan 8.360 nan 0.000 0.492 243 R N -0.986 119.421 120.500 -0.155 0.000 3.422 243 R HA -0.224 4.122 4.340 0.010 0.000 0.267 243 R C 0.106 176.351 176.300 -0.092 0.000 1.074 243 R CA 1.598 57.603 56.100 -0.157 0.000 0.718 243 R CB -3.198 27.012 30.300 -0.150 0.000 1.157 243 R HN 0.385 nan 8.270 nan 0.000 0.440 244 R N -0.809 119.648 120.500 -0.071 0.000 2.960 244 R HA 0.892 5.238 4.340 0.010 0.000 0.249 244 R C 0.430 176.701 176.300 -0.048 0.000 1.192 244 R CA 0.264 56.331 56.100 -0.056 0.000 1.035 244 R CB 0.167 30.432 30.300 -0.059 0.000 1.234 244 R HN 0.820 nan 8.270 nan 0.000 0.493 245 T N 3.217 117.735 114.554 -0.059 0.000 2.749 245 T HA 0.437 4.793 4.350 0.010 0.000 0.295 245 T C -2.117 172.491 174.700 -0.153 0.000 0.936 245 T CA -0.823 61.231 62.100 -0.075 0.000 1.060 245 T CB 1.161 69.996 68.868 -0.054 0.000 0.904 245 T HN 0.603 nan 8.240 nan 0.000 0.500 246 P HA 0.179 nan 4.420 nan 0.000 0.271 246 P C -0.456 176.534 177.300 -0.517 0.000 1.218 246 P CA -0.493 62.295 63.100 -0.520 0.000 0.780 246 P CB 0.547 31.613 31.700 -1.057 0.000 0.901 247 N N 2.181 120.638 118.700 -0.406 0.000 2.678 247 N HA 0.234 4.980 4.740 0.010 0.000 0.231 247 N C -1.125 174.266 175.510 -0.197 0.000 1.038 247 N CA -0.415 52.487 53.050 -0.246 0.000 0.932 247 N CB -0.642 37.777 38.487 -0.113 0.000 1.176 247 N HN 0.083 nan 8.380 nan 0.000 0.511 248 F N 1.218 121.176 119.950 0.013 0.000 2.418 248 F HA 0.407 4.939 4.527 0.009 0.000 0.341 248 F C 1.897 177.686 175.800 -0.018 0.000 1.120 248 F CA -0.243 57.761 58.000 0.008 0.000 1.232 248 F CB 0.851 39.859 39.000 0.014 0.000 1.175 248 F HN 0.510 nan 8.300 nan 0.000 0.569 249 R N 0.737 121.340 120.500 0.172 0.000 2.531 249 R HA 0.464 4.810 4.340 0.010 0.000 0.316 249 R C 1.155 177.315 176.300 -0.233 0.000 0.955 249 R CA 0.353 56.448 56.100 -0.008 0.000 1.120 249 R CB -0.575 29.738 30.300 0.022 0.000 1.361 249 R HN 1.321 nan 8.270 nan 0.000 0.534 250 G N 1.065 109.775 108.800 -0.149 0.000 2.160 250 G HA2 -0.218 3.748 3.960 0.010 0.000 0.251 250 G HA3 -0.218 3.748 3.960 0.010 0.000 0.251 250 G C -0.024 174.688 174.900 -0.313 0.000 1.008 250 G CA 0.538 45.495 45.100 -0.239 0.000 0.724 250 G HN 0.740 nan 8.290 nan 0.000 0.514 251 H N 0.000 119.111 119.070 0.068 0.000 2.539 251 H HA 0.000 4.562 4.556 0.010 0.000 0.296 251 H CA 0.000 56.084 56.048 0.060 0.000 1.023 251 H CB 0.000 29.795 29.762 0.056 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496