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 3m6s_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPGDTLCIGY HANNSTDTVD TVLEKNVTVT HSVNLLEDKH NGKLcKLRGV DATA SEQUENCE APLHLGKcNI AGWILGNPEc ESLSTASSWS YIVETSSSDN GTcYPGDFID DATA SEQUENCE YEELREQLSS VSSFERFEIF PKTSSWPNHD SNKGVTAAcP HAGAKSFYKN DATA SEQUENCE LIWLVKKGNS YPKLSKSYIN DKGKEVLVLW GIHHPSTSAD QQSLYQNADA DATA SEQUENCE YVFVGTSKYS KKFKPEIAIR PKVRDQEGRM NYYWTLVEPG DKITFEATGN DATA SEQUENCE LVVPRYAFAM ERNAGSGIII SDTPVHDcNT TcQTPKGAIN TSLPFQNIHP DATA SEQUENCE ITIGKcPKYV KSTKLRLATG LRNVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.299 176.300 -0.001 0.000 2.045 -2 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 -2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 -1 P HA 0.573 nan 4.420 nan 0.000 0.282 -1 P C 0.175 177.474 177.300 -0.002 0.000 1.262 -1 P CA -0.162 62.937 63.100 -0.002 0.000 0.773 -1 P CB 1.188 32.886 31.700 -0.002 0.000 0.879 0 G N 1.426 110.226 108.800 -0.001 0.000 2.616 0 G HA2 0.136 4.095 3.960 -0.002 0.000 0.268 0 G HA3 0.136 4.095 3.960 -0.002 0.000 0.268 0 G C -0.444 174.456 174.900 -0.001 0.000 1.213 0 G CA -0.694 44.405 45.100 -0.001 0.000 0.926 0 G HN 0.537 nan 8.290 nan 0.000 0.523 1 D N -0.010 120.389 120.400 -0.001 0.000 2.423 1 D HA 0.223 4.861 4.640 -0.002 0.000 0.238 1 D C 0.567 176.866 176.300 -0.001 0.000 1.142 1 D CA 0.803 54.802 54.000 -0.001 0.000 0.884 1 D CB 0.936 41.735 40.800 -0.001 0.000 1.199 1 D HN 0.402 nan 8.370 nan 0.000 0.438 2 T N -0.674 113.879 114.554 -0.002 0.000 2.786 2 T HA 0.495 4.844 4.350 -0.002 0.000 0.283 2 T C -0.118 174.580 174.700 -0.003 0.000 0.992 2 T CA -0.969 61.129 62.100 -0.003 0.000 0.954 2 T CB 1.126 69.991 68.868 -0.005 0.000 0.934 2 T HN 0.213 nan 8.240 nan 0.000 0.440 3 L N 3.440 124.662 121.223 -0.001 0.000 2.305 3 L HA 0.592 4.931 4.340 -0.002 0.000 0.284 3 L C -0.861 176.009 176.870 -0.001 0.000 1.013 3 L CA -0.717 54.122 54.840 -0.001 0.000 0.819 3 L CB 0.951 43.011 42.059 0.002 0.000 1.227 3 L HN 0.897 nan 8.230 nan 0.000 0.417 4 C N 4.968 124.265 119.300 -0.004 0.000 2.411 4 C HA 0.587 5.046 4.460 -0.002 0.000 0.330 4 C C 0.118 175.107 174.990 -0.003 0.000 1.224 4 C CA -0.936 58.078 59.018 -0.007 0.000 1.770 4 C CB 1.455 29.184 27.740 -0.018 0.000 2.297 4 C HN 0.471 nan 8.230 nan 0.000 0.507 5 I N 2.606 123.178 120.570 0.004 0.000 2.392 5 I HA 0.718 4.887 4.170 -0.002 0.000 0.295 5 I C 0.648 176.771 176.117 0.009 0.000 0.985 5 I CA 0.480 61.791 61.300 0.019 0.000 1.221 5 I CB 0.643 38.666 38.000 0.039 0.000 1.366 5 I HN 0.948 nan 8.210 nan 0.000 0.467 6 G N 5.299 114.107 108.800 0.015 0.000 2.706 6 G HA2 0.705 4.664 3.960 -0.002 0.000 0.307 6 G HA3 0.705 4.664 3.960 -0.002 0.000 0.307 6 G C -2.028 172.905 174.900 0.055 0.000 1.307 6 G CA -0.446 44.610 45.100 -0.074 0.000 0.790 6 G HN 0.533 nan 8.290 nan 0.000 0.503 7 Y N -2.194 118.131 120.300 0.041 0.000 2.609 7 Y HA 0.746 5.294 4.550 -0.003 0.000 0.336 7 Y C -0.415 175.541 175.900 0.094 0.000 1.129 7 Y CA -1.573 56.567 58.100 0.068 0.000 1.040 7 Y CB 0.684 39.178 38.460 0.057 0.000 1.310 7 Y HN 0.816 nan 8.280 nan 0.000 0.460 8 H N 1.409 120.611 119.070 0.220 0.000 2.871 8 H HA 0.600 5.155 4.556 -0.002 0.000 0.355 8 H C -0.767 174.654 175.328 0.155 0.000 1.092 8 H CA 0.770 56.903 56.048 0.141 0.000 1.420 8 H CB 0.654 30.503 29.762 0.145 0.000 1.400 8 H HN 1.023 nan 8.280 nan 0.000 0.604 9 A N 4.196 126.715 122.820 -0.502 0.000 2.515 9 A HA 0.604 4.923 4.320 -0.002 0.000 0.296 9 A C -0.926 176.255 177.584 -0.672 0.000 1.094 9 A CA -0.351 51.429 52.037 -0.427 0.000 0.718 9 A CB 1.529 20.425 19.000 -0.173 0.000 1.307 9 A HN 1.009 nan 8.150 nan 0.000 0.408 10 N N -0.335 118.148 118.700 -0.361 0.000 3.364 10 N HA 0.204 4.942 4.740 -0.002 0.000 0.294 10 N C 0.117 175.563 175.510 -0.107 0.000 1.562 10 N CA -0.551 52.367 53.050 -0.220 0.000 0.862 10 N CB -0.178 38.236 38.487 -0.123 0.000 1.691 10 N HN 0.247 nan 8.380 nan 0.000 0.572 11 N N -0.017 118.646 118.700 -0.061 0.000 2.096 11 N HA -0.150 4.589 4.740 -0.002 0.000 0.195 11 N C 0.035 175.516 175.510 -0.048 0.000 1.017 11 N CA 1.326 54.351 53.050 -0.041 0.000 0.870 11 N CB -0.585 37.889 38.487 -0.021 0.000 1.024 11 N HN 0.612 nan 8.380 nan 0.000 0.434 12 S N -0.993 114.668 115.700 -0.065 0.000 2.571 12 S HA -0.032 4.437 4.470 -0.002 0.000 0.298 12 S C 1.091 175.665 174.600 -0.044 0.000 1.280 12 S CA 0.880 59.042 58.200 -0.062 0.000 1.052 12 S CB 0.304 63.445 63.200 -0.099 0.000 0.799 12 S HN 0.551 nan 8.310 nan 0.000 0.501 13 T N 0.271 114.806 114.554 -0.031 0.000 3.043 13 T HA 0.221 4.569 4.350 -0.002 0.000 0.272 13 T C -0.330 174.360 174.700 -0.017 0.000 0.990 13 T CA -0.559 61.528 62.100 -0.022 0.000 0.897 13 T CB -0.113 68.745 68.868 -0.017 0.000 1.111 13 T HN 0.530 nan 8.240 nan 0.000 0.529 14 D N 4.208 124.597 120.400 -0.017 0.000 2.525 14 D HA 0.201 4.839 4.640 -0.002 0.000 0.235 14 D C 0.572 176.867 176.300 -0.008 0.000 1.137 14 D CA 0.829 54.823 54.000 -0.009 0.000 0.868 14 D CB 1.015 41.811 40.800 -0.006 0.000 1.180 14 D HN 0.557 nan 8.370 nan 0.000 0.465 15 T N -1.838 112.714 114.554 -0.004 0.000 2.885 15 T HA 0.662 5.011 4.350 -0.002 0.000 0.285 15 T C 0.064 174.764 174.700 -0.001 0.000 1.019 15 T CA -0.943 61.154 62.100 -0.004 0.000 1.010 15 T CB 1.670 70.535 68.868 -0.006 0.000 1.022 15 T HN 0.252 nan 8.240 nan 0.000 0.466 16 V N -1.295 118.618 119.914 -0.001 0.000 3.126 16 V HA 0.831 4.950 4.120 -0.002 0.000 0.314 16 V C -1.528 174.563 176.094 -0.004 0.000 1.138 16 V CA -1.058 61.242 62.300 0.000 0.000 1.034 16 V CB 2.120 33.946 31.823 0.005 0.000 1.075 16 V HN 0.895 nan 8.190 nan 0.000 0.442 17 D N 1.311 121.708 120.400 -0.006 0.000 2.269 17 D HA 0.751 5.389 4.640 -0.002 0.000 0.244 17 D C 0.054 176.349 176.300 -0.009 0.000 0.992 17 D CA 0.116 54.110 54.000 -0.009 0.000 0.894 17 D CB 2.077 42.869 40.800 -0.014 0.000 1.248 17 D HN 1.129 nan 8.370 nan 0.000 0.468 18 T N -3.317 111.231 114.554 -0.010 0.000 2.858 18 T HA 0.373 4.721 4.350 -0.002 0.000 0.285 18 T C 1.315 176.007 174.700 -0.012 0.000 1.052 18 T CA -0.493 61.602 62.100 -0.010 0.000 1.009 18 T CB 0.848 69.711 68.868 -0.009 0.000 1.241 18 T HN 0.075 nan 8.240 nan 0.000 0.542 19 V N 0.029 119.936 119.914 -0.012 0.000 2.490 19 V HA 0.043 4.162 4.120 -0.002 0.000 0.250 19 V C 2.157 178.244 176.094 -0.012 0.000 1.061 19 V CA 1.337 63.630 62.300 -0.012 0.000 1.064 19 V CB -1.390 30.426 31.823 -0.012 0.000 0.670 19 V HN 0.770 nan 8.190 nan 0.000 0.461 20 L N -0.485 120.732 121.223 -0.011 0.000 2.375 20 L HA 0.369 4.708 4.340 -0.002 0.000 0.215 20 L C 1.186 178.051 176.870 -0.010 0.000 1.108 20 L CA 0.704 55.538 54.840 -0.010 0.000 0.830 20 L CB 0.009 42.063 42.059 -0.010 0.000 0.959 20 L HN 0.447 nan 8.230 nan 0.000 0.457 21 E N 0.024 120.218 120.200 -0.010 0.000 2.331 21 E HA 0.351 4.700 4.350 -0.002 0.000 0.275 21 E C -1.157 175.437 176.600 -0.010 0.000 0.895 21 E CA -0.636 55.758 56.400 -0.010 0.000 0.753 21 E CB 2.030 31.725 29.700 -0.009 0.000 1.216 21 E HN -0.062 nan 8.360 nan 0.000 0.434 22 K N 2.108 122.502 120.400 -0.010 0.000 2.123 22 K HA 0.348 4.667 4.320 -0.002 0.000 0.259 22 K C -0.491 176.104 176.600 -0.009 0.000 0.960 22 K CA -0.720 55.561 56.287 -0.010 0.000 0.872 22 K CB 0.794 33.288 32.500 -0.011 0.000 1.079 22 K HN 0.485 nan 8.250 nan 0.000 0.440 23 N N 0.648 119.343 118.700 -0.009 0.000 2.746 23 N HA -0.146 4.592 4.740 -0.002 0.000 0.250 23 N C -1.459 174.047 175.510 -0.007 0.000 1.055 23 N CA 0.321 53.367 53.050 -0.008 0.000 0.699 23 N CB -0.886 37.597 38.487 -0.008 0.000 0.919 23 N HN 0.228 nan 8.380 nan 0.000 0.548 24 V N 1.216 121.126 119.914 -0.006 0.000 2.383 24 V HA 0.253 4.372 4.120 -0.002 0.000 0.275 24 V C 0.929 177.020 176.094 -0.005 0.000 1.036 24 V CA -0.481 61.815 62.300 -0.006 0.000 0.889 24 V CB 1.591 33.410 31.823 -0.007 0.000 0.985 24 V HN 0.260 nan 8.190 nan 0.000 0.459 25 T N 5.554 120.105 114.554 -0.006 0.000 2.888 25 T HA 0.412 4.761 4.350 -0.002 0.000 0.301 25 T C 0.048 174.744 174.700 -0.007 0.000 1.001 25 T CA -0.124 61.971 62.100 -0.009 0.000 1.147 25 T CB 0.942 69.803 68.868 -0.012 0.000 0.931 25 T HN 0.732 nan 8.240 nan 0.000 0.541 26 V N 0.507 120.417 119.914 -0.008 0.000 3.074 26 V HA 0.659 4.778 4.120 -0.002 0.000 0.314 26 V C 1.207 177.288 176.094 -0.021 0.000 1.117 26 V CA -0.529 61.771 62.300 0.000 0.000 1.014 26 V CB 1.361 33.194 31.823 0.017 0.000 1.057 26 V HN 0.858 nan 8.190 nan 0.000 0.438 27 T N -1.097 113.451 114.554 -0.009 0.000 2.857 27 T HA 0.125 4.473 4.350 -0.002 0.000 0.266 27 T C 0.530 174.999 174.700 -0.385 0.000 1.048 27 T CA 1.502 63.527 62.100 -0.125 0.000 1.139 27 T CB -0.519 68.382 68.868 0.056 0.000 0.874 27 T HN 0.911 nan 8.240 nan 0.000 0.455 28 H N -0.470 118.635 119.070 0.058 0.000 3.012 28 H HA 0.712 5.266 4.556 -0.003 0.000 0.367 28 H C -1.116 174.228 175.328 0.026 0.000 1.211 28 H CA -0.479 55.594 56.048 0.041 0.000 1.139 28 H CB 2.205 31.989 29.762 0.036 0.000 1.838 28 H HN 0.294 nan 8.280 nan 0.000 0.550 29 S N 1.398 117.188 115.700 0.151 0.000 2.580 29 S HA 0.503 4.972 4.470 -0.002 0.000 0.281 29 S C -2.120 172.518 174.600 0.064 0.000 1.129 29 S CA -0.650 57.598 58.200 0.079 0.000 0.862 29 S CB 1.373 64.603 63.200 0.050 0.000 1.090 29 S HN 0.586 nan 8.310 nan 0.000 0.451 30 V N 3.479 123.422 119.914 0.047 0.000 2.760 30 V HA 0.668 4.787 4.120 -0.002 0.000 0.309 30 V C -0.778 175.338 176.094 0.036 0.000 1.077 30 V CA -0.712 61.611 62.300 0.038 0.000 0.910 30 V CB 1.957 33.799 31.823 0.032 0.000 1.008 30 V HN 1.025 nan 8.190 nan 0.000 0.424 31 N N 4.249 122.969 118.700 0.034 0.000 2.514 31 N HA 0.307 5.046 4.740 -0.002 0.000 0.277 31 N C 0.073 175.612 175.510 0.047 0.000 1.126 31 N CA -0.094 52.979 53.050 0.039 0.000 0.978 31 N CB 1.562 40.068 38.487 0.033 0.000 1.106 31 N HN 0.653 nan 8.380 nan 0.000 0.461 32 L N 2.725 123.992 121.223 0.073 0.000 2.640 32 L HA 0.446 4.784 4.340 -0.002 0.000 0.230 32 L C -0.599 176.361 176.870 0.151 0.000 1.123 32 L CA 0.057 54.959 54.840 0.103 0.000 0.900 32 L CB -0.104 42.049 42.059 0.156 0.000 1.146 32 L HN 0.588 nan 8.230 nan 0.000 0.484 33 L N 0.131 121.429 121.223 0.125 0.000 2.319 33 L HA 0.504 4.843 4.340 -0.002 0.000 0.281 33 L C -0.408 176.514 176.870 0.087 0.000 1.005 33 L CA -0.418 54.505 54.840 0.138 0.000 0.828 33 L CB 1.304 43.423 42.059 0.100 0.000 1.227 33 L HN -0.051 nan 8.230 nan 0.000 0.415 34 E N 2.695 122.949 120.200 0.089 0.000 2.223 34 E HA 0.238 4.586 4.350 -0.002 0.000 0.282 34 E C -0.404 176.244 176.600 0.081 0.000 1.046 34 E CA 0.062 56.503 56.400 0.069 0.000 0.857 34 E CB 0.808 30.544 29.700 0.061 0.000 1.055 34 E HN 0.655 nan 8.360 nan 0.000 0.409 35 D N 3.242 123.681 120.400 0.065 0.000 2.513 35 D HA 0.088 4.727 4.640 -0.002 0.000 0.222 35 D C -0.499 175.839 176.300 0.064 0.000 1.210 35 D CA -0.347 53.697 54.000 0.074 0.000 0.825 35 D CB 0.270 41.101 40.800 0.052 0.000 1.037 35 D HN 0.041 nan 8.370 nan 0.000 0.506 36 K N 1.063 121.490 120.400 0.045 0.000 2.244 36 K HA 0.432 4.751 4.320 -0.002 0.000 0.260 36 K C -0.313 176.312 176.600 0.042 0.000 0.951 36 K CA -0.568 55.713 56.287 -0.010 0.000 0.826 36 K CB 1.563 34.044 32.500 -0.032 0.000 1.108 36 K HN 0.410 nan 8.250 nan 0.000 0.433 37 H N -1.312 117.770 119.070 0.019 0.000 2.771 37 H HA 0.389 4.943 4.556 -0.002 0.000 0.367 37 H C 0.381 175.709 175.328 -0.001 0.000 1.172 37 H CA -0.912 55.143 56.048 0.011 0.000 1.186 37 H CB 0.822 30.595 29.762 0.018 0.000 1.790 37 H HN 0.446 nan 8.280 nan 0.000 0.556 38 N N 0.140 118.921 118.700 0.135 0.000 2.336 38 N HA 0.089 4.828 4.740 -0.002 0.000 0.189 38 N C 1.108 176.673 175.510 0.092 0.000 1.113 38 N CA 0.270 53.345 53.050 0.042 0.000 0.858 38 N CB -0.020 38.476 38.487 0.016 0.000 0.970 38 N HN 1.165 nan 8.380 nan 0.000 0.471 39 G N -0.282 108.722 108.800 0.339 0.000 2.179 39 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.257 39 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.257 39 G C -0.376 174.597 174.900 0.121 0.000 1.010 39 G CA 0.652 45.908 45.100 0.260 0.000 0.736 39 G HN 0.551 nan 8.290 nan 0.000 0.513 40 K N -0.876 119.581 120.400 0.096 0.000 2.435 40 K HA 0.690 5.008 4.320 -0.002 0.000 0.251 40 K C 0.003 176.653 176.600 0.082 0.000 0.954 40 K CA -1.007 55.336 56.287 0.094 0.000 0.820 40 K CB 1.832 34.365 32.500 0.054 0.000 1.292 40 K HN 0.073 nan 8.250 nan 0.000 0.436 41 L N 2.479 123.761 121.223 0.098 0.000 2.257 41 L HA 0.404 4.743 4.340 -0.002 0.000 0.290 41 L C -0.504 176.444 176.870 0.130 0.000 1.044 41 L CA -0.738 54.167 54.840 0.109 0.000 0.810 41 L CB 0.676 42.798 42.059 0.104 0.000 1.193 41 L HN 0.643 nan 8.230 nan 0.000 0.425 42 c N 1.686 120.377 118.600 0.152 0.000 2.710 42 c HA 0.425 4.994 4.570 -0.002 0.000 0.367 42 c C 0.270 174.466 174.090 0.176 0.000 1.315 42 c CA -1.259 55.147 56.329 0.129 0.000 1.764 42 c CB 2.004 44.563 42.510 0.082 0.000 2.182 42 c HN 0.666 nan 8.230 nan 0.000 0.491 43 K N 0.760 121.232 120.400 0.121 0.000 2.350 43 K HA 0.413 4.732 4.320 -0.002 0.000 0.279 43 K C -0.979 175.696 176.600 0.126 0.000 1.027 43 K CA -0.124 56.240 56.287 0.129 0.000 0.969 43 K CB 0.429 32.974 32.500 0.075 0.000 0.954 43 K HN 0.340 nan 8.250 nan 0.000 0.474 44 L N 4.477 125.799 121.223 0.165 0.000 2.287 44 L HA 0.249 4.588 4.340 -0.002 0.000 0.287 44 L C -0.252 176.660 176.870 0.070 0.000 1.022 44 L CA 0.000 54.896 54.840 0.093 0.000 0.814 44 L CB 0.794 42.902 42.059 0.082 0.000 1.217 44 L HN 0.541 nan 8.230 nan 0.000 0.420 45 R N 3.775 124.297 120.500 0.037 0.000 3.333 45 R HA -0.204 4.135 4.340 -0.002 0.000 0.256 45 R C 0.921 177.241 176.300 0.033 0.000 1.010 45 R CA 0.787 56.904 56.100 0.027 0.000 0.680 45 R CB -2.743 27.570 30.300 0.021 0.000 1.102 45 R HN 1.208 nan 8.270 nan 0.000 0.440 46 G N -1.576 107.247 108.800 0.038 0.000 2.180 46 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.263 46 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.263 46 G C 0.162 175.086 174.900 0.041 0.000 0.989 46 G CA 0.637 45.758 45.100 0.036 0.000 0.692 46 G HN 1.069 nan 8.290 nan 0.000 0.526 47 V N -1.043 118.904 119.914 0.054 0.000 2.540 47 V HA 0.907 5.026 4.120 -0.002 0.000 0.302 47 V C 0.355 176.493 176.094 0.074 0.000 1.035 47 V CA -0.088 62.245 62.300 0.056 0.000 0.873 47 V CB 1.581 33.432 31.823 0.046 0.000 0.992 47 V HN 1.638 nan 8.190 nan 0.000 0.428 48 A N 8.344 131.192 122.820 0.046 0.000 2.407 48 A HA 0.757 5.075 4.320 -0.002 0.000 0.248 48 A C -2.284 175.264 177.584 -0.060 0.000 1.082 48 A CA -1.233 50.806 52.037 0.004 0.000 0.785 48 A CB -0.040 18.947 19.000 -0.022 0.000 1.020 48 A HN 0.859 nan 8.150 nan 0.000 0.489 49 P HA 0.230 nan 4.420 nan 0.000 0.274 49 P C -0.685 176.365 177.300 -0.417 0.000 1.246 49 P CA -0.399 62.343 63.100 -0.595 0.000 0.795 49 P CB 0.583 31.506 31.700 -1.295 0.000 1.006 50 L N 2.030 122.896 121.223 -0.594 0.000 2.281 50 L HA 0.305 4.644 4.340 -0.002 0.000 0.285 50 L C -0.214 176.280 176.870 -0.626 0.000 1.074 50 L CA -0.291 54.081 54.840 -0.780 0.000 0.817 50 L CB -0.366 40.753 42.059 -1.566 0.000 1.168 50 L HN 0.397 nan 8.230 nan 0.000 0.434 51 H N 4.240 122.976 119.070 -0.557 0.000 2.551 51 H HA 0.378 4.933 4.556 -0.001 0.000 0.321 51 H C 0.256 175.326 175.328 -0.430 0.000 1.028 51 H CA -0.379 55.407 56.048 -0.437 0.000 1.215 51 H CB 0.989 30.565 29.762 -0.309 0.000 1.414 51 H HN 0.760 nan 8.280 nan 0.000 0.480 52 L N 4.082 124.834 121.223 -0.786 0.000 2.375 52 L HA 0.201 4.539 4.340 -0.002 0.000 0.215 52 L C 1.846 178.452 176.870 -0.441 0.000 1.108 52 L CA 0.612 55.099 54.840 -0.589 0.000 0.830 52 L CB -0.475 41.269 42.059 -0.525 0.000 0.959 52 L HN 1.019 nan 8.230 nan 0.000 0.457 53 G N 1.179 109.622 108.800 -0.594 0.000 2.574 53 G HA2 -0.433 3.526 3.960 -0.002 0.000 0.301 53 G HA3 -0.433 3.526 3.960 -0.002 0.000 0.301 53 G C 0.785 175.582 174.900 -0.171 0.000 1.166 53 G CA 0.626 45.570 45.100 -0.261 0.000 0.971 53 G HN 0.248 nan 8.290 nan 0.000 0.542 54 K N 0.064 120.406 120.400 -0.097 0.000 2.442 54 K HA 0.136 4.455 4.320 -0.002 0.000 0.199 54 K C 0.713 177.271 176.600 -0.070 0.000 1.044 54 K CA 0.966 57.213 56.287 -0.066 0.000 0.941 54 K CB -0.243 32.237 32.500 -0.033 0.000 0.759 54 K HN 0.473 nan 8.250 nan 0.000 0.472 55 c N 0.531 119.071 118.600 -0.100 0.000 2.561 55 c HA 0.316 4.885 4.570 -0.002 0.000 0.319 55 c C 0.206 174.242 174.090 -0.091 0.000 1.198 55 c CA -1.688 54.600 56.329 -0.067 0.000 1.665 55 c CB 1.004 43.499 42.510 -0.025 0.000 2.258 55 c HN 0.352 nan 8.230 nan 0.000 0.493 56 N N 0.441 119.113 118.700 -0.047 0.000 2.273 56 N HA 0.095 4.834 4.740 -0.002 0.000 0.227 56 N C 1.193 176.706 175.510 0.006 0.000 1.292 56 N CA 0.011 53.046 53.050 -0.025 0.000 0.875 56 N CB 0.296 38.785 38.487 0.003 0.000 1.105 56 N HN 0.557 nan 8.380 nan 0.000 0.434 57 I N 0.611 121.188 120.570 0.011 0.000 2.151 57 I HA -0.342 3.826 4.170 -0.002 0.000 0.243 57 I C 2.172 178.357 176.117 0.113 0.000 1.080 57 I CA 1.526 62.888 61.300 0.104 0.000 1.339 57 I CB -0.381 37.608 38.000 -0.019 0.000 1.039 57 I HN 0.666 nan 8.210 nan 0.000 0.409 58 A N 0.915 123.766 122.820 0.051 0.000 1.873 58 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 58 A C 2.465 180.005 177.584 -0.074 0.000 1.193 58 A CA 2.251 54.212 52.037 -0.126 0.000 0.629 58 A CB -1.628 17.125 19.000 -0.411 0.000 0.826 58 A HN 0.476 nan 8.150 nan 0.000 0.447 59 G N -1.958 106.826 108.800 -0.027 0.000 2.422 59 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 59 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 59 G C 1.378 176.312 174.900 0.056 0.000 1.146 59 G CA 1.151 46.258 45.100 0.013 0.000 0.769 59 G HN 0.747 nan 8.290 nan 0.000 0.547 60 W N 2.361 123.592 121.300 -0.115 0.000 2.378 60 W HA -0.054 4.606 4.660 -0.001 0.000 0.313 60 W C 2.245 178.703 176.519 -0.101 0.000 1.197 60 W CA 1.875 59.144 57.345 -0.128 0.000 1.304 60 W CB -0.355 28.982 29.460 -0.205 0.000 1.148 60 W HN 0.241 nan 8.180 nan 0.000 0.494 61 I N -0.382 119.819 120.570 -0.614 0.000 2.439 61 I HA -0.134 4.034 4.170 -0.002 0.000 0.251 61 I C 2.205 178.136 176.117 -0.310 0.000 1.139 61 I CA 1.562 62.381 61.300 -0.802 0.000 1.438 61 I CB -1.325 36.239 38.000 -0.728 0.000 1.085 61 I HN 0.023 nan 8.210 nan 0.000 0.427 62 L N 1.370 122.451 121.223 -0.237 0.000 2.217 62 L HA 0.175 4.514 4.340 -0.002 0.000 0.211 62 L C 1.521 178.314 176.870 -0.128 0.000 1.107 62 L CA 0.883 55.554 54.840 -0.281 0.000 0.783 62 L CB -0.853 40.827 42.059 -0.632 0.000 0.919 62 L HN 0.643 nan 8.230 nan 0.000 0.442 63 G N 1.226 109.987 108.800 -0.065 0.000 2.303 63 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 63 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 63 G C 0.033 174.986 174.900 0.089 0.000 1.106 63 G CA -0.058 45.046 45.100 0.007 0.000 0.900 63 G HN 0.370 nan 8.290 nan 0.000 0.495 64 N N 0.359 119.136 118.700 0.129 0.000 2.353 64 N HA 0.087 4.826 4.740 -0.002 0.000 0.248 64 N C -0.503 174.989 175.510 -0.030 0.000 1.240 64 N CA -0.562 52.528 53.050 0.066 0.000 0.862 64 N CB 0.958 39.486 38.487 0.070 0.000 1.086 64 N HN 0.097 nan 8.380 nan 0.000 0.453 65 P HA -0.069 nan 4.420 nan 0.000 0.221 65 P C 0.450 177.714 177.300 -0.059 0.000 1.145 65 P CA 1.080 64.075 63.100 -0.175 0.000 0.795 65 P CB 0.279 31.852 31.700 -0.211 0.000 0.775 66 E N -1.685 118.521 120.200 0.010 0.000 2.481 66 E HA -0.004 4.345 4.350 -0.002 0.000 0.195 66 E C 0.921 177.542 176.600 0.036 0.000 1.047 66 E CA 0.529 56.957 56.400 0.047 0.000 0.867 66 E CB -0.476 29.247 29.700 0.037 0.000 0.858 66 E HN 0.304 nan 8.360 nan 0.000 0.513 67 c N 0.347 118.966 118.600 0.031 0.000 2.855 67 c HA 0.200 4.769 4.570 -0.002 0.000 0.279 67 c C 1.395 175.526 174.090 0.068 0.000 1.270 67 c CA -0.442 55.919 56.329 0.053 0.000 1.702 67 c CB -0.818 41.745 42.510 0.088 0.000 1.949 67 c HN 0.273 nan 8.230 nan 0.000 0.618 68 E N 1.040 121.267 120.200 0.046 0.000 2.511 68 E HA 0.051 4.399 4.350 -0.002 0.000 0.214 68 E C 1.379 178.007 176.600 0.047 0.000 1.062 68 E CA -0.052 56.376 56.400 0.048 0.000 1.213 68 E CB 0.182 29.893 29.700 0.019 0.000 1.214 68 E HN 0.674 nan 8.360 nan 0.000 0.441 69 S N -0.843 114.881 115.700 0.040 0.000 2.535 69 S HA 0.159 4.628 4.470 -0.002 0.000 0.214 69 S C 0.666 175.274 174.600 0.013 0.000 0.980 69 S CA -0.359 57.858 58.200 0.028 0.000 0.907 69 S CB 0.044 63.257 63.200 0.022 0.000 0.790 69 S HN 0.152 nan 8.310 nan 0.000 0.510 70 L N 3.836 125.068 121.223 0.015 0.000 2.315 70 L HA 0.324 4.663 4.340 -0.002 0.000 0.283 70 L C 0.460 177.341 176.870 0.018 0.000 1.089 70 L CA -0.544 54.289 54.840 -0.012 0.000 0.833 70 L CB 0.769 42.797 42.059 -0.052 0.000 1.170 70 L HN 0.260 nan 8.230 nan 0.000 0.442 71 S N 1.107 116.808 115.700 0.001 0.000 2.498 71 S HA 0.076 4.545 4.470 -0.002 0.000 0.281 71 S C 0.249 174.869 174.600 0.033 0.000 1.265 71 S CA -0.689 57.526 58.200 0.025 0.000 1.071 71 S CB 0.911 64.119 63.200 0.013 0.000 0.894 71 S HN 0.637 nan 8.310 nan 0.000 0.491 72 T N 3.047 117.666 114.554 0.109 0.000 2.762 72 T HA 0.571 4.919 4.350 -0.002 0.000 0.303 72 T C 0.231 175.071 174.700 0.234 0.000 0.977 72 T CA -0.414 61.805 62.100 0.199 0.000 0.961 72 T CB -0.350 68.717 68.868 0.332 0.000 0.944 72 T HN 0.978 nan 8.240 nan 0.000 0.481 73 A N 3.599 126.547 122.820 0.213 0.000 2.271 73 A HA 0.604 4.923 4.320 -0.002 0.000 0.288 73 A C 1.280 179.104 177.584 0.399 0.000 1.094 73 A CA -0.344 51.837 52.037 0.240 0.000 0.828 73 A CB 0.621 19.721 19.000 0.167 0.000 1.091 73 A HN 1.059 nan 8.150 nan 0.000 0.493 74 S N -0.555 115.327 115.700 0.304 0.000 2.634 74 S HA 0.405 4.873 4.470 -0.002 0.000 0.221 74 S C 0.309 175.020 174.600 0.184 0.000 0.952 74 S CA 0.345 58.735 58.200 0.316 0.000 0.930 74 S CB -0.233 63.096 63.200 0.214 0.000 0.780 74 S HN 0.743 nan 8.310 nan 0.000 0.498 75 S N 0.917 116.723 115.700 0.176 0.000 2.543 75 S HA 0.658 5.127 4.470 -0.002 0.000 0.273 75 S C -2.038 172.644 174.600 0.138 0.000 1.152 75 S CA -0.982 57.210 58.200 -0.013 0.000 0.910 75 S CB 0.943 64.156 63.200 0.021 0.000 1.105 75 S HN 0.668 nan 8.310 nan 0.000 0.465 76 W N 1.662 122.917 121.300 -0.075 0.000 3.137 76 W HA 0.596 5.254 4.660 -0.003 0.000 0.324 76 W C 0.201 176.674 176.519 -0.076 0.000 1.253 76 W CA -0.410 56.859 57.345 -0.126 0.000 1.183 76 W CB 0.273 29.589 29.460 -0.241 0.000 1.424 76 W HN 0.459 nan 8.180 nan 0.000 0.566 77 S N -0.278 115.538 115.700 0.193 0.000 2.502 77 S HA 0.376 4.844 4.470 -0.002 0.000 0.215 77 S C -0.214 174.620 174.600 0.390 0.000 1.009 77 S CA 0.822 59.149 58.200 0.212 0.000 0.908 77 S CB -0.335 63.016 63.200 0.251 0.000 0.801 77 S HN 0.996 nan 8.310 nan 0.000 0.505 78 Y N -1.262 119.138 120.300 0.168 0.000 2.814 78 Y HA 0.699 5.247 4.550 -0.003 0.000 0.348 78 Y C -1.921 173.993 175.900 0.023 0.000 1.245 78 Y CA -2.163 55.998 58.100 0.102 0.000 1.086 78 Y CB 0.344 38.810 38.460 0.010 0.000 1.373 78 Y HN -0.027 nan 8.280 nan 0.000 0.451 79 I N 2.147 122.667 120.570 -0.083 0.000 2.474 79 I HA 0.600 4.769 4.170 -0.002 0.000 0.294 79 I C -1.083 174.879 176.117 -0.257 0.000 1.005 79 I CA -1.357 59.726 61.300 -0.361 0.000 1.113 79 I CB 2.090 39.864 38.000 -0.376 0.000 1.289 79 I HN 0.469 nan 8.210 nan 0.000 0.436 80 V N 5.758 125.457 119.914 -0.358 0.000 2.384 80 V HA 0.348 4.467 4.120 -0.002 0.000 0.287 80 V C -0.134 175.741 176.094 -0.365 0.000 1.020 80 V CA -0.600 61.560 62.300 -0.233 0.000 0.850 80 V CB 1.411 33.189 31.823 -0.076 0.000 0.987 80 V HN 0.702 nan 8.190 nan 0.000 0.436 81 E N 2.101 122.140 120.200 -0.269 0.000 2.212 81 E HA 0.614 4.963 4.350 -0.002 0.000 0.270 81 E C -0.100 176.380 176.600 -0.199 0.000 0.956 81 E CA -0.552 55.681 56.400 -0.277 0.000 0.825 81 E CB 2.158 31.737 29.700 -0.202 0.000 1.167 81 E HN 0.821 nan 8.360 nan 0.000 0.400 82 T N -2.122 112.319 114.554 -0.189 0.000 2.937 82 T HA 0.153 4.502 4.350 -0.002 0.000 0.283 82 T C 1.179 175.835 174.700 -0.074 0.000 1.012 82 T CA -0.293 61.746 62.100 -0.101 0.000 0.997 82 T CB 1.389 70.213 68.868 -0.074 0.000 1.136 82 T HN 0.420 nan 8.240 nan 0.000 0.551 83 S N -0.241 115.432 115.700 -0.044 0.000 2.507 83 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 83 S C 1.751 176.332 174.600 -0.032 0.000 0.988 83 S CA 0.893 59.073 58.200 -0.033 0.000 0.944 83 S CB -0.668 62.520 63.200 -0.020 0.000 0.762 83 S HN 0.839 nan 8.310 nan 0.000 0.526 84 S N 0.566 116.243 115.700 -0.037 0.000 2.572 84 S HA 0.324 4.792 4.470 -0.002 0.000 0.228 84 S C 0.077 174.649 174.600 -0.048 0.000 0.963 84 S CA -0.622 57.558 58.200 -0.034 0.000 0.939 84 S CB -0.396 62.789 63.200 -0.025 0.000 0.804 84 S HN 0.358 nan 8.310 nan 0.000 0.480 85 S N 2.300 117.961 115.700 -0.065 0.000 2.485 85 S HA 0.300 4.769 4.470 -0.002 0.000 0.312 85 S C -0.222 174.347 174.600 -0.052 0.000 1.102 85 S CA -0.453 57.699 58.200 -0.080 0.000 1.066 85 S CB 0.838 63.967 63.200 -0.119 0.000 1.102 85 S HN 0.443 nan 8.310 nan 0.000 0.519 86 D N 2.335 122.712 120.400 -0.040 0.000 2.399 86 D HA 0.121 4.759 4.640 -0.002 0.000 0.269 86 D C -0.400 175.891 176.300 -0.016 0.000 1.105 86 D CA 0.172 54.158 54.000 -0.024 0.000 0.844 86 D CB 0.298 41.087 40.800 -0.019 0.000 1.372 86 D HN 0.385 nan 8.370 nan 0.000 0.517 87 N N 0.182 118.872 118.700 -0.015 0.000 2.408 87 N HA 0.538 5.276 4.740 -0.002 0.000 0.257 87 N C 0.283 175.791 175.510 -0.003 0.000 1.064 87 N CA -0.062 52.985 53.050 -0.005 0.000 0.952 87 N CB 1.924 40.411 38.487 0.001 0.000 1.093 87 N HN 0.083 nan 8.380 nan 0.000 0.490 88 G N -0.042 108.757 108.800 -0.003 0.000 3.354 88 G HA2 0.175 4.134 3.960 -0.002 0.000 0.174 88 G HA3 0.175 4.134 3.960 -0.002 0.000 0.174 88 G C -0.766 174.128 174.900 -0.010 0.000 1.140 88 G CA -0.500 44.584 45.100 -0.028 0.000 0.897 88 G HN 0.437 nan 8.290 nan 0.000 0.685 89 T N 0.067 114.578 114.554 -0.072 0.000 2.775 89 T HA 0.271 4.619 4.350 -0.002 0.000 0.281 89 T C 1.492 176.268 174.700 0.126 0.000 0.908 89 T CA 0.268 62.346 62.100 -0.037 0.000 1.123 89 T CB -0.090 68.672 68.868 -0.175 0.000 0.879 89 T HN 0.906 nan 8.240 nan 0.000 0.547 90 c N 2.067 120.774 118.600 0.179 0.000 2.464 90 c HA 0.227 4.795 4.570 -0.002 0.000 0.278 90 c C 1.016 175.201 174.090 0.159 0.000 1.375 90 c CA -0.926 55.457 56.329 0.089 0.000 1.761 90 c CB -1.630 40.867 42.510 -0.023 0.000 1.944 90 c HN 0.815 nan 8.230 nan 0.000 0.509 91 Y N 4.562 124.980 120.300 0.197 0.000 2.404 91 Y HA 0.447 4.996 4.550 -0.002 0.000 0.344 91 Y C -2.147 173.917 175.900 0.274 0.000 0.995 91 Y CA -2.837 55.408 58.100 0.242 0.000 1.201 91 Y CB 0.523 39.165 38.460 0.303 0.000 1.151 91 Y HN 0.164 nan 8.280 nan 0.000 0.517 92 P HA 0.347 nan 4.420 nan 0.000 0.268 92 P C -0.165 177.274 177.300 0.231 0.000 1.205 92 P CA 0.327 63.505 63.100 0.130 0.000 0.771 92 P CB 1.150 32.845 31.700 -0.008 0.000 0.858 93 G N 1.290 110.218 108.800 0.215 0.000 2.313 93 G HA2 0.218 4.177 3.960 -0.002 0.000 0.296 93 G HA3 0.218 4.177 3.960 -0.002 0.000 0.296 93 G C -1.971 173.012 174.900 0.139 0.000 1.356 93 G CA -0.731 44.458 45.100 0.148 0.000 0.833 93 G HN 0.377 nan 8.290 nan 0.000 0.552 94 D N -0.226 120.211 120.400 0.062 0.000 2.302 94 D HA 0.460 5.099 4.640 -0.002 0.000 0.248 94 D C -0.836 175.515 176.300 0.085 0.000 1.094 94 D CA 0.146 54.186 54.000 0.066 0.000 0.897 94 D CB 1.723 42.535 40.800 0.019 0.000 1.200 94 D HN 0.140 nan 8.370 nan 0.000 0.429 95 F N 2.297 122.230 119.950 -0.029 0.000 2.334 95 F HA 0.306 4.832 4.527 -0.002 0.000 0.367 95 F C -0.323 175.462 175.800 -0.025 0.000 1.115 95 F CA -1.054 56.904 58.000 -0.069 0.000 1.116 95 F CB 0.220 39.021 39.000 -0.333 0.000 1.230 95 F HN 0.111 nan 8.300 nan 0.000 0.484 96 I N 6.034 126.663 120.570 0.099 0.000 2.588 96 I HA 0.071 4.240 4.170 -0.002 0.000 0.283 96 I C 0.493 176.868 176.117 0.430 0.000 1.119 96 I CA 0.276 61.648 61.300 0.121 0.000 1.419 96 I CB 0.250 38.147 38.000 -0.172 0.000 1.394 96 I HN 0.555 nan 8.210 nan 0.000 0.562 97 D N 3.998 124.619 120.400 0.368 0.000 2.751 97 D HA -0.307 4.332 4.640 -0.002 0.000 0.233 97 D C 0.966 177.633 176.300 0.610 0.000 1.149 97 D CA 0.640 54.907 54.000 0.446 0.000 0.682 97 D CB -1.079 39.960 40.800 0.398 0.000 1.068 97 D HN 0.631 nan 8.370 nan 0.000 0.429 98 Y N 1.024 121.494 120.300 0.282 0.000 2.081 98 Y HA -0.251 4.298 4.550 -0.002 0.000 0.280 98 Y C 2.079 177.897 175.900 -0.136 0.000 1.163 98 Y CA 2.510 60.555 58.100 -0.092 0.000 1.135 98 Y CB -0.124 38.196 38.460 -0.233 0.000 0.970 98 Y HN 0.008 nan 8.280 nan 0.000 0.498 99 E N 0.136 120.245 120.200 -0.153 0.000 2.110 99 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 99 E C 2.117 178.635 176.600 -0.137 0.000 0.988 99 E CA 1.452 57.703 56.400 -0.249 0.000 0.804 99 E CB -0.254 29.386 29.700 -0.101 0.000 0.745 99 E HN 0.470 nan 8.360 nan 0.000 0.458 100 E N 0.109 120.333 120.200 0.040 0.000 2.110 100 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 100 E C 2.062 178.679 176.600 0.029 0.000 0.988 100 E CA 0.560 57.036 56.400 0.127 0.000 0.804 100 E CB -0.225 29.661 29.700 0.310 0.000 0.745 100 E HN 0.186 nan 8.360 nan 0.000 0.458 101 L N 1.793 122.943 121.223 -0.122 0.000 2.083 101 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 101 L C 2.212 178.846 176.870 -0.393 0.000 1.083 101 L CA 1.670 56.158 54.840 -0.586 0.000 0.752 101 L CB -0.241 41.261 42.059 -0.927 0.000 0.899 101 L HN -0.006 nan 8.230 nan 0.000 0.433 102 R N -1.027 119.242 120.500 -0.385 0.000 2.115 102 R HA -0.068 4.271 4.340 -0.002 0.000 0.226 102 R C 1.980 178.175 176.300 -0.175 0.000 1.100 102 R CA 0.945 56.851 56.100 -0.322 0.000 0.980 102 R CB -0.654 29.373 30.300 -0.455 0.000 0.875 102 R HN 0.419 nan 8.270 nan 0.000 0.445 103 E N 1.717 121.835 120.200 -0.137 0.000 2.077 103 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 103 E C 1.911 178.496 176.600 -0.026 0.000 0.989 103 E CA 1.342 57.707 56.400 -0.059 0.000 0.800 103 E CB 0.057 29.742 29.700 -0.025 0.000 0.746 103 E HN 0.452 nan 8.360 nan 0.000 0.452 104 Q N -0.468 119.310 119.800 -0.037 0.000 2.369 104 Q HA -0.059 4.280 4.340 -0.002 0.000 0.206 104 Q C 1.417 177.425 176.000 0.013 0.000 0.963 104 Q CA 0.359 56.164 55.803 0.004 0.000 0.894 104 Q CB 0.272 29.031 28.738 0.035 0.000 0.965 104 Q HN 0.044 nan 8.270 nan 0.000 0.475 105 L N -1.046 120.182 121.223 0.008 0.000 2.693 105 L HA 0.192 4.530 4.340 -0.002 0.000 0.235 105 L C 1.682 178.683 176.870 0.218 0.000 1.127 105 L CA 0.590 55.495 54.840 0.107 0.000 0.914 105 L CB 0.180 42.284 42.059 0.074 0.000 1.193 105 L HN -0.052 nan 8.230 nan 0.000 0.502 106 S N -0.775 114.995 115.700 0.116 0.000 2.399 106 S HA -0.173 4.296 4.470 -0.002 0.000 0.235 106 S C 0.967 175.710 174.600 0.238 0.000 1.063 106 S CA 1.672 59.956 58.200 0.140 0.000 1.070 106 S CB -0.132 63.105 63.200 0.061 0.000 0.904 106 S HN 0.501 nan 8.310 nan 0.000 0.456 107 S N -0.612 115.115 115.700 0.045 0.000 2.605 107 S HA 0.489 4.957 4.470 -0.002 0.000 0.279 107 S C -1.186 173.202 174.600 -0.354 0.000 1.166 107 S CA -0.483 57.609 58.200 -0.180 0.000 0.975 107 S CB 1.180 64.358 63.200 -0.036 0.000 1.111 107 S HN 0.511 nan 8.310 nan 0.000 0.465 108 V N 2.857 122.331 119.914 -0.734 0.000 2.841 108 V HA 0.801 4.920 4.120 -0.002 0.000 0.310 108 V C 0.602 176.429 176.094 -0.444 0.000 1.090 108 V CA -0.020 61.958 62.300 -0.538 0.000 0.930 108 V CB 1.650 33.083 31.823 -0.649 0.000 1.014 108 V HN 1.019 nan 8.190 nan 0.000 0.425 109 S N 1.783 117.356 115.700 -0.212 0.000 2.558 109 S HA 0.302 4.771 4.470 -0.002 0.000 0.217 109 S C 0.751 175.304 174.600 -0.078 0.000 0.975 109 S CA 0.459 58.581 58.200 -0.130 0.000 0.912 109 S CB -0.102 63.058 63.200 -0.067 0.000 0.776 109 S HN 1.730 nan 8.310 nan 0.000 0.526 110 S N -0.236 115.430 115.700 -0.057 0.000 2.548 110 S HA 0.670 5.139 4.470 -0.002 0.000 0.278 110 S C -2.080 172.604 174.600 0.139 0.000 1.150 110 S CA -0.708 57.514 58.200 0.036 0.000 0.907 110 S CB 1.232 64.452 63.200 0.034 0.000 1.108 110 S HN 0.361 nan 8.310 nan 0.000 0.459 111 F N 3.229 123.187 119.950 0.015 0.000 2.689 111 F HA 0.576 5.102 4.527 -0.002 0.000 0.332 111 F C -1.010 174.926 175.800 0.227 0.000 1.209 111 F CA -0.174 57.899 58.000 0.121 0.000 1.028 111 F CB 1.507 40.574 39.000 0.112 0.000 1.291 111 F HN 0.729 nan 8.300 nan 0.000 0.500 112 E N 6.201 126.329 120.200 -0.118 0.000 2.263 112 E HA 0.320 4.669 4.350 -0.002 0.000 0.268 112 E C -1.477 175.126 176.600 0.004 0.000 0.884 112 E CA -0.929 55.490 56.400 0.032 0.000 0.766 112 E CB 1.842 31.579 29.700 0.062 0.000 1.196 112 E HN 0.802 nan 8.360 nan 0.000 0.416 113 R N 4.750 125.292 120.500 0.071 0.000 2.297 113 R HA 0.445 4.784 4.340 -0.002 0.000 0.308 113 R C -1.100 175.232 176.300 0.054 0.000 1.029 113 R CA -0.176 55.864 56.100 -0.099 0.000 0.929 113 R CB 0.413 30.691 30.300 -0.036 0.000 1.046 113 R HN 0.426 nan 8.270 nan 0.000 0.461 114 F N -0.242 119.602 119.950 -0.177 0.000 2.662 114 F HA 0.367 4.892 4.527 -0.002 0.000 0.312 114 F C -1.214 174.533 175.800 -0.087 0.000 1.113 114 F CA -1.216 56.753 58.000 -0.051 0.000 0.951 114 F CB 1.500 40.434 39.000 -0.109 0.000 1.344 114 F HN 0.449 nan 8.300 nan 0.000 0.462 115 E N 2.852 122.972 120.200 -0.134 0.000 1.941 115 E HA 0.281 4.630 4.350 -0.002 0.000 0.275 115 E C 0.997 177.340 176.600 -0.428 0.000 1.113 115 E CA -0.285 55.794 56.400 -0.536 0.000 0.878 115 E CB 0.417 29.845 29.700 -0.454 0.000 1.070 115 E HN 0.723 nan 8.360 nan 0.000 0.399 116 I N 1.286 121.377 120.570 -0.798 0.000 2.226 116 I HA -0.106 4.062 4.170 -0.002 0.000 0.245 116 I C 0.275 175.996 176.117 -0.660 0.000 1.100 116 I CA 0.929 61.720 61.300 -0.848 0.000 1.374 116 I CB -0.136 36.992 38.000 -1.453 0.000 1.057 116 I HN 0.261 nan 8.210 nan 0.000 0.413 117 F N 2.925 122.722 119.950 -0.255 0.000 2.359 117 F HA 0.507 5.033 4.527 -0.002 0.000 0.370 117 F C -2.535 173.136 175.800 -0.216 0.000 1.077 117 F CA -3.623 54.255 58.000 -0.204 0.000 1.136 117 F CB 0.023 38.983 39.000 -0.068 0.000 1.387 117 F HN -0.269 nan 8.300 nan 0.000 0.468 118 P HA -0.030 nan 4.420 nan 0.000 0.260 118 P C 1.059 178.319 177.300 -0.067 0.000 1.185 118 P CA 0.127 63.169 63.100 -0.096 0.000 0.763 118 P CB 0.816 32.470 31.700 -0.077 0.000 0.776 119 K N 2.828 123.225 120.400 -0.006 0.000 2.063 119 K HA -0.199 4.119 4.320 -0.002 0.000 0.208 119 K C 1.805 178.443 176.600 0.062 0.000 1.048 119 K CA 1.943 58.291 56.287 0.103 0.000 0.928 119 K CB -0.420 32.140 32.500 0.100 0.000 0.713 119 K HN 0.297 nan 8.250 nan 0.000 0.442 120 T N -0.619 113.942 114.554 0.012 0.000 2.881 120 T HA -0.067 4.282 4.350 -0.002 0.000 0.270 120 T C 1.417 176.102 174.700 -0.026 0.000 1.068 120 T CA 1.668 63.772 62.100 0.006 0.000 1.131 120 T CB -0.103 68.767 68.868 0.003 0.000 0.871 120 T HN 0.511 nan 8.240 nan 0.000 0.479 121 S N -1.547 114.104 115.700 -0.082 0.000 2.787 121 S HA 0.325 4.794 4.470 -0.002 0.000 0.255 121 S C 1.632 176.083 174.600 -0.248 0.000 1.051 121 S CA -0.142 57.986 58.200 -0.120 0.000 1.124 121 S CB 0.337 63.482 63.200 -0.092 0.000 1.104 121 S HN 0.215 nan 8.310 nan 0.000 0.623 122 S N 0.629 116.060 115.700 -0.447 0.000 2.486 122 S HA 0.260 4.729 4.470 -0.002 0.000 0.220 122 S C -0.499 173.414 174.600 -1.146 0.000 1.011 122 S CA -0.139 57.467 58.200 -0.991 0.000 0.921 122 S CB -0.149 62.176 63.200 -1.458 0.000 0.785 122 S HN 0.804 nan 8.310 nan 0.000 0.517 123 W N 2.004 123.271 121.300 -0.055 0.000 1.890 123 W HA 0.384 5.042 4.660 -0.002 0.000 0.293 123 W C -2.341 174.176 176.519 -0.003 0.000 0.895 123 W CA -1.471 55.853 57.345 -0.035 0.000 1.968 123 W CB 0.453 29.876 29.460 -0.062 0.000 2.198 123 W HN 0.013 nan 8.180 nan 0.000 0.401 124 P HA -0.050 nan 4.420 nan 0.000 0.236 124 P C 0.510 177.821 177.300 0.019 0.000 1.177 124 P CA 1.170 64.296 63.100 0.043 0.000 0.773 124 P CB 0.535 32.231 31.700 -0.006 0.000 0.878 125 N N -0.818 117.900 118.700 0.030 0.000 2.214 125 N HA 0.085 4.824 4.740 -0.002 0.000 0.214 125 N C -0.287 174.907 175.510 -0.526 0.000 1.132 125 N CA 0.096 53.028 53.050 -0.197 0.000 0.856 125 N CB 0.165 38.502 38.487 -0.251 0.000 1.020 125 N HN 0.364 nan 8.380 nan 0.000 0.509 126 H N -1.210 117.816 119.070 -0.073 0.000 2.985 126 H HA 0.260 4.815 4.556 -0.002 0.000 0.360 126 H C -1.043 174.240 175.328 -0.074 0.000 1.221 126 H CA -0.768 55.190 56.048 -0.150 0.000 1.121 126 H CB 1.417 31.015 29.762 -0.272 0.000 1.854 126 H HN -0.184 nan 8.280 nan 0.000 0.551 127 D N 0.618 121.033 120.400 0.025 0.000 2.339 127 D HA 0.081 4.720 4.640 -0.002 0.000 0.241 127 D C 0.327 176.606 176.300 -0.034 0.000 1.183 127 D CA 0.047 54.037 54.000 -0.016 0.000 0.859 127 D CB 0.812 41.577 40.800 -0.058 0.000 1.067 127 D HN 0.611 nan 8.370 nan 0.000 0.484 128 S N 2.506 118.206 115.700 0.000 0.000 2.540 128 S HA 0.111 4.579 4.470 -0.002 0.000 0.218 128 S C 0.894 175.489 174.600 -0.007 0.000 0.977 128 S CA -0.364 57.836 58.200 -0.000 0.000 0.918 128 S CB 0.283 63.544 63.200 0.102 0.000 0.806 128 S HN 0.315 nan 8.310 nan 0.000 0.496 129 N N 1.944 120.625 118.700 -0.032 0.000 2.407 129 N HA 0.174 4.913 4.740 -0.002 0.000 0.182 129 N C 0.131 175.592 175.510 -0.082 0.000 1.079 129 N CA 0.462 53.492 53.050 -0.034 0.000 0.882 129 N CB 0.140 38.618 38.487 -0.016 0.000 1.106 129 N HN 0.490 nan 8.380 nan 0.000 0.461 130 K N 0.818 121.135 120.400 -0.139 0.000 3.041 130 K HA 0.300 4.618 4.320 -0.002 0.000 0.243 130 K C 0.369 176.757 176.600 -0.353 0.000 1.167 130 K CA -0.234 55.929 56.287 -0.206 0.000 1.235 130 K CB 0.343 32.712 32.500 -0.217 0.000 1.205 130 K HN -0.032 nan 8.250 nan 0.000 0.448 131 G N 0.881 109.484 108.800 -0.329 0.000 4.373 131 G HA2 0.391 4.350 3.960 -0.002 0.000 0.337 131 G HA3 0.391 4.350 3.960 -0.002 0.000 0.337 131 G C -1.092 173.565 174.900 -0.405 0.000 1.442 131 G CA -0.219 44.552 45.100 -0.548 0.000 1.150 131 G HN 0.141 nan 8.290 nan 0.000 0.517 132 V N 0.270 119.981 119.914 -0.337 0.000 3.012 132 V HA 0.872 4.991 4.120 -0.002 0.000 0.307 132 V C -0.730 175.367 176.094 0.006 0.000 1.166 132 V CA -0.391 61.874 62.300 -0.059 0.000 0.974 132 V CB 2.716 34.521 31.823 -0.031 0.000 1.040 132 V HN 0.534 nan 8.190 nan 0.000 0.428 133 T N 2.565 117.220 114.554 0.169 0.000 2.868 133 T HA 0.625 4.974 4.350 -0.002 0.000 0.306 133 T C 0.723 175.525 174.700 0.171 0.000 1.224 133 T CA 0.419 62.649 62.100 0.216 0.000 1.012 133 T CB 1.873 71.019 68.868 0.463 0.000 1.221 133 T HN 1.100 nan 8.240 nan 0.000 0.499 134 A N 1.699 124.600 122.820 0.135 0.000 2.121 134 A HA 0.351 4.670 4.320 -0.002 0.000 0.218 134 A C 2.305 179.945 177.584 0.095 0.000 1.154 134 A CA 1.729 53.822 52.037 0.094 0.000 0.679 134 A CB -0.858 18.182 19.000 0.066 0.000 0.795 134 A HN 1.090 nan 8.150 nan 0.000 0.458 135 A N -1.628 121.273 122.820 0.136 0.000 2.066 135 A HA 0.036 4.354 4.320 -0.002 0.000 0.218 135 A C 1.041 178.676 177.584 0.085 0.000 1.157 135 A CA 1.204 53.300 52.037 0.099 0.000 0.670 135 A CB -0.538 18.522 19.000 0.100 0.000 0.804 135 A HN 0.550 nan 8.150 nan 0.000 0.453 136 c N 1.460 120.123 118.600 0.105 0.000 3.003 136 c HA 0.411 4.979 4.570 -0.002 0.000 0.241 136 c C -2.669 171.453 174.090 0.054 0.000 1.224 136 c CA -1.688 54.653 56.329 0.021 0.000 1.560 136 c CB 0.208 42.659 42.510 -0.098 0.000 1.768 136 c HN 0.377 nan 8.230 nan 0.000 0.440 137 P HA 0.177 nan 4.420 nan 0.000 0.279 137 P C -0.151 177.232 177.300 0.139 0.000 1.239 137 P CA 0.589 63.741 63.100 0.087 0.000 0.789 137 P CB 1.271 33.008 31.700 0.062 0.000 0.933 138 H N 2.307 121.390 119.070 0.021 0.000 4.661 138 H HA 0.424 4.978 4.556 -0.002 0.000 0.141 138 H C 0.387 175.725 175.328 0.016 0.000 1.436 138 H CA -0.406 55.653 56.048 0.018 0.000 1.052 138 H CB 0.573 30.351 29.762 0.025 0.000 1.383 138 H HN 0.367 nan 8.280 nan 0.000 0.422 139 A N 0.470 123.124 122.820 -0.277 0.000 3.004 139 A HA 0.280 4.599 4.320 -0.002 0.000 0.252 139 A C 1.220 178.748 177.584 -0.093 0.000 1.802 139 A CA 0.855 52.727 52.037 -0.275 0.000 1.424 139 A CB -1.657 17.154 19.000 -0.316 0.000 1.005 139 A HN 0.925 nan 8.150 nan 0.000 0.631 140 G N -0.794 107.981 108.800 -0.041 0.000 2.347 140 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.247 140 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.247 140 G C 0.651 175.559 174.900 0.014 0.000 1.037 140 G CA 0.349 45.443 45.100 -0.009 0.000 0.622 140 G HN 1.881 nan 8.290 nan 0.000 0.521 141 A N 0.232 123.068 122.820 0.027 0.000 2.264 141 A HA 0.716 5.035 4.320 -0.002 0.000 0.304 141 A C 0.512 178.137 177.584 0.068 0.000 1.100 141 A CA 0.003 52.066 52.037 0.043 0.000 0.839 141 A CB 0.494 19.520 19.000 0.043 0.000 1.121 141 A HN 0.422 nan 8.150 nan 0.000 0.496 142 K N 0.699 121.135 120.400 0.060 0.000 2.489 142 K HA 0.304 4.622 4.320 -0.002 0.000 0.278 142 K C 0.100 176.759 176.600 0.098 0.000 1.000 142 K CA 0.478 56.810 56.287 0.075 0.000 1.012 142 K CB 0.429 32.959 32.500 0.050 0.000 0.903 142 K HN 0.601 nan 8.250 nan 0.000 0.485 143 S N 1.632 117.409 115.700 0.130 0.000 2.880 143 S HA 0.730 5.198 4.470 -0.002 0.000 0.308 143 S C -1.909 172.840 174.600 0.248 0.000 1.195 143 S CA -0.751 57.540 58.200 0.151 0.000 0.866 143 S CB 0.697 63.974 63.200 0.127 0.000 1.254 143 S HN 0.444 nan 8.310 nan 0.000 0.571 144 F N -0.103 119.828 119.950 -0.032 0.000 2.831 144 F HA 0.599 5.125 4.527 -0.002 0.000 0.318 144 F C -1.691 174.034 175.800 -0.125 0.000 1.174 144 F CA -1.213 56.736 58.000 -0.084 0.000 0.918 144 F CB 0.454 39.499 39.000 0.075 0.000 1.364 144 F HN 0.660 nan 8.300 nan 0.000 0.475 145 Y N 2.959 122.842 120.300 -0.694 0.000 2.480 145 Y HA 0.174 4.722 4.550 -0.002 0.000 0.338 145 Y C 1.581 177.404 175.900 -0.127 0.000 1.220 145 Y CA 0.045 57.884 58.100 -0.434 0.000 1.430 145 Y CB 0.491 38.585 38.460 -0.610 0.000 1.311 145 Y HN 0.356 nan 8.280 nan 0.000 0.575 146 K N 1.004 121.452 120.400 0.080 0.000 2.217 146 K HA -0.097 4.221 4.320 -0.002 0.000 0.202 146 K C 0.485 177.205 176.600 0.200 0.000 1.051 146 K CA 1.096 57.446 56.287 0.105 0.000 0.952 146 K CB 0.050 32.558 32.500 0.014 0.000 0.736 146 K HN 0.606 nan 8.250 nan 0.000 0.453 147 N N 0.398 119.192 118.700 0.157 0.000 2.280 147 N HA 0.135 4.874 4.740 -0.002 0.000 0.192 147 N C 0.218 175.817 175.510 0.148 0.000 1.109 147 N CA 0.326 53.495 53.050 0.197 0.000 0.855 147 N CB 0.485 39.032 38.487 0.100 0.000 0.974 147 N HN 0.091 nan 8.380 nan 0.000 0.482 148 L N 0.180 121.501 121.223 0.165 0.000 2.333 148 L HA 0.596 4.934 4.340 -0.002 0.000 0.263 148 L C -0.593 176.479 176.870 0.336 0.000 1.014 148 L CA -0.824 54.133 54.840 0.194 0.000 0.820 148 L CB 2.451 44.615 42.059 0.174 0.000 1.352 148 L HN -0.252 nan 8.230 nan 0.000 0.421 149 I N 0.352 121.074 120.570 0.254 0.000 2.545 149 I HA 0.228 4.396 4.170 -0.002 0.000 0.292 149 I C -1.248 174.955 176.117 0.143 0.000 1.040 149 I CA -0.278 61.154 61.300 0.220 0.000 1.068 149 I CB 2.499 40.540 38.000 0.068 0.000 1.251 149 I HN 0.553 nan 8.210 nan 0.000 0.424 150 W N 8.538 129.707 121.300 -0.218 0.000 2.226 150 W HA 0.416 5.075 4.660 -0.002 0.000 0.379 150 W C -0.960 175.387 176.519 -0.287 0.000 0.923 150 W CA -1.136 55.975 57.345 -0.390 0.000 1.524 150 W CB -0.043 28.882 29.460 -0.892 0.000 1.552 150 W HN 0.293 nan 8.180 nan 0.000 0.337 151 L N 5.222 126.479 121.223 0.057 0.000 2.456 151 L HA 0.255 4.594 4.340 -0.002 0.000 0.272 151 L C 0.367 177.327 176.870 0.150 0.000 1.189 151 L CA -0.198 54.610 54.840 -0.053 0.000 0.846 151 L CB 0.496 42.374 42.059 -0.301 0.000 1.111 151 L HN -0.076 nan 8.230 nan 0.000 0.475 152 V N 2.315 122.265 119.914 0.060 0.000 3.102 152 V HA 0.295 4.414 4.120 -0.002 0.000 0.312 152 V C -0.396 175.805 176.094 0.179 0.000 1.135 152 V CA -1.062 61.282 62.300 0.074 0.000 1.022 152 V CB 2.541 34.203 31.823 -0.268 0.000 1.056 152 V HN 0.821 nan 8.190 nan 0.000 0.436 153 K N 1.930 122.479 120.400 0.248 0.000 2.414 153 K HA 0.187 4.506 4.320 -0.002 0.000 0.272 153 K C -0.457 176.148 176.600 0.009 0.000 0.993 153 K CA -0.096 56.309 56.287 0.196 0.000 0.964 153 K CB 0.712 33.337 32.500 0.208 0.000 0.925 153 K HN 0.479 nan 8.250 nan 0.000 0.487 154 K N 1.973 122.337 120.400 -0.060 0.000 2.253 154 K HA 0.178 4.496 4.320 -0.002 0.000 0.277 154 K C 0.485 177.049 176.600 -0.060 0.000 1.053 154 K CA 0.526 56.767 56.287 -0.077 0.000 0.892 154 K CB 0.793 33.220 32.500 -0.121 0.000 1.102 154 K HN 0.911 nan 8.250 nan 0.000 0.469 155 G N 3.952 112.724 108.800 -0.047 0.000 2.634 155 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.318 155 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.318 155 G C 0.475 175.360 174.900 -0.024 0.000 1.207 155 G CA 0.470 45.548 45.100 -0.037 0.000 0.987 155 G HN 0.666 nan 8.290 nan 0.000 0.547 156 N N 0.996 119.686 118.700 -0.017 0.000 2.204 156 N HA 0.449 5.187 4.740 -0.002 0.000 0.219 156 N C -0.371 175.150 175.510 0.017 0.000 1.151 156 N CA 0.811 53.861 53.050 -0.000 0.000 0.867 156 N CB 0.908 39.393 38.487 -0.003 0.000 1.043 156 N HN 0.451 nan 8.380 nan 0.000 0.516 157 S N -0.265 115.442 115.700 0.011 0.000 2.538 157 S HA 0.403 4.872 4.470 -0.002 0.000 0.288 157 S C -1.847 172.784 174.600 0.053 0.000 1.108 157 S CA -0.417 57.797 58.200 0.024 0.000 0.971 157 S CB 0.979 64.163 63.200 -0.027 0.000 1.041 157 S HN 0.200 nan 8.310 nan 0.000 0.483 158 Y N 5.621 125.916 120.300 -0.009 0.000 2.646 158 Y HA 0.444 4.992 4.550 -0.002 0.000 0.334 158 Y C -2.490 173.432 175.900 0.037 0.000 1.004 158 Y CA -2.042 56.075 58.100 0.027 0.000 1.301 158 Y CB 0.902 39.437 38.460 0.125 0.000 1.093 158 Y HN 0.442 nan 8.280 nan 0.000 0.530 159 P HA 0.065 nan 4.420 nan 0.000 0.274 159 P C -0.678 176.737 177.300 0.192 0.000 1.237 159 P CA -0.497 62.629 63.100 0.044 0.000 0.793 159 P CB 0.899 32.553 31.700 -0.077 0.000 0.977 160 K N 2.308 122.808 120.400 0.166 0.000 2.466 160 K HA 0.008 4.327 4.320 -0.002 0.000 0.278 160 K C -0.265 176.429 176.600 0.156 0.000 1.048 160 K CA 0.027 56.408 56.287 0.157 0.000 1.088 160 K CB -0.327 32.246 32.500 0.122 0.000 0.884 160 K HN 0.510 nan 8.250 nan 0.000 0.478 161 L N 2.889 124.193 121.223 0.134 0.000 2.334 161 L HA 0.343 4.681 4.340 -0.002 0.000 0.277 161 L C -0.709 176.216 176.870 0.092 0.000 1.075 161 L CA -0.098 54.792 54.840 0.084 0.000 0.804 161 L CB 1.588 43.544 42.059 -0.172 0.000 1.174 161 L HN 0.643 nan 8.230 nan 0.000 0.438 162 S N 3.493 119.258 115.700 0.110 0.000 2.649 162 S HA 0.633 5.102 4.470 -0.002 0.000 0.274 162 S C -1.370 173.278 174.600 0.080 0.000 1.176 162 S CA -0.686 57.579 58.200 0.109 0.000 0.988 162 S CB 1.109 64.367 63.200 0.097 0.000 1.071 162 S HN 0.669 nan 8.310 nan 0.000 0.478 163 K N 2.050 122.508 120.400 0.097 0.000 2.571 163 K HA 0.656 4.975 4.320 -0.002 0.000 0.252 163 K C -1.483 175.216 176.600 0.166 0.000 0.956 163 K CA -0.224 56.064 56.287 0.002 0.000 0.822 163 K CB 1.873 34.226 32.500 -0.245 0.000 1.286 163 K HN 0.517 nan 8.250 nan 0.000 0.439 164 S N 1.983 117.821 115.700 0.229 0.000 2.600 164 S HA 0.583 5.052 4.470 -0.002 0.000 0.300 164 S C -1.775 173.155 174.600 0.551 0.000 1.087 164 S CA -0.684 57.736 58.200 0.367 0.000 0.965 164 S CB 1.109 64.430 63.200 0.202 0.000 1.089 164 S HN 0.493 nan 8.310 nan 0.000 0.496 165 Y N 1.935 122.438 120.300 0.339 0.000 2.406 165 Y HA 0.633 5.182 4.550 -0.002 0.000 0.340 165 Y C -1.317 174.651 175.900 0.113 0.000 0.975 165 Y CA -1.193 57.022 58.100 0.192 0.000 1.056 165 Y CB 0.621 39.103 38.460 0.036 0.000 1.210 165 Y HN 0.657 nan 8.280 nan 0.000 0.448 166 I N 3.880 124.079 120.570 -0.620 0.000 2.331 166 I HA 0.364 4.533 4.170 -0.002 0.000 0.292 166 I C -0.065 175.505 176.117 -0.911 0.000 0.998 166 I CA -0.852 60.131 61.300 -0.529 0.000 1.267 166 I CB 1.106 38.941 38.000 -0.275 0.000 1.386 166 I HN 0.599 nan 8.210 nan 0.000 0.476 167 N N 5.588 124.002 118.700 -0.478 0.000 2.406 167 N HA -0.031 4.708 4.740 -0.002 0.000 0.269 167 N C 0.231 175.649 175.510 -0.152 0.000 1.210 167 N CA -0.164 52.750 53.050 -0.227 0.000 0.966 167 N CB 0.298 38.813 38.487 0.048 0.000 1.293 167 N HN 0.707 nan 8.380 nan 0.000 0.491 168 D N 1.537 121.835 120.400 -0.170 0.000 2.342 168 D HA 0.047 4.686 4.640 -0.002 0.000 0.221 168 D C 0.612 176.866 176.300 -0.077 0.000 1.101 168 D CA 0.034 53.969 54.000 -0.108 0.000 0.837 168 D CB 0.287 41.019 40.800 -0.114 0.000 0.938 168 D HN 0.180 nan 8.370 nan 0.000 0.508 169 K N 0.097 120.462 120.400 -0.058 0.000 2.418 169 K HA 0.241 4.559 4.320 -0.002 0.000 0.195 169 K C 1.666 178.240 176.600 -0.042 0.000 1.035 169 K CA 0.795 57.033 56.287 -0.081 0.000 1.003 169 K CB -0.208 32.226 32.500 -0.110 0.000 0.793 169 K HN 0.270 nan 8.250 nan 0.000 0.494 170 G N 0.332 109.120 108.800 -0.019 0.000 2.284 170 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.261 170 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.261 170 G C 0.095 175.002 174.900 0.011 0.000 0.997 170 G CA 1.144 46.240 45.100 -0.007 0.000 0.621 170 G HN 0.399 nan 8.290 nan 0.000 0.534 171 K N 0.691 121.103 120.400 0.021 0.000 2.312 171 K HA 0.626 4.944 4.320 -0.002 0.000 0.236 171 K C 0.272 176.914 176.600 0.071 0.000 1.079 171 K CA -0.565 55.748 56.287 0.043 0.000 0.900 171 K CB 0.976 33.503 32.500 0.045 0.000 1.297 171 K HN 0.458 nan 8.250 nan 0.000 0.498 172 E N 0.334 120.591 120.200 0.095 0.000 2.349 172 E HA 0.331 4.680 4.350 -0.002 0.000 0.265 172 E C -0.822 175.878 176.600 0.167 0.000 1.064 172 E CA -0.974 55.504 56.400 0.131 0.000 0.886 172 E CB 1.510 31.294 29.700 0.140 0.000 1.036 172 E HN 0.242 nan 8.360 nan 0.000 0.413 173 V N 2.573 122.613 119.914 0.211 0.000 2.540 173 V HA 0.401 4.519 4.120 -0.002 0.000 0.302 173 V C -1.099 175.154 176.094 0.265 0.000 1.035 173 V CA -1.121 61.331 62.300 0.254 0.000 0.873 173 V CB 1.521 33.550 31.823 0.343 0.000 0.992 173 V HN 0.665 nan 8.190 nan 0.000 0.428 174 L N 7.586 128.978 121.223 0.282 0.000 2.265 174 L HA 0.732 5.070 4.340 -0.002 0.000 0.288 174 L C -0.301 176.757 176.870 0.313 0.000 1.058 174 L CA 0.251 55.290 54.840 0.332 0.000 0.809 174 L CB 1.372 43.630 42.059 0.330 0.000 1.179 174 L HN 0.875 nan 8.230 nan 0.000 0.429 175 V N 6.320 126.440 119.914 0.344 0.000 2.604 175 V HA 0.700 4.819 4.120 -0.002 0.000 0.305 175 V C -0.954 175.424 176.094 0.474 0.000 1.043 175 V CA -0.557 61.938 62.300 0.324 0.000 0.888 175 V CB 1.826 33.816 31.823 0.279 0.000 0.995 175 V HN 0.726 nan 8.190 nan 0.000 0.429 176 L N 6.312 127.767 121.223 0.387 0.000 2.333 176 L HA 0.931 5.270 4.340 -0.002 0.000 0.269 176 L C -0.448 176.661 176.870 0.398 0.000 1.010 176 L CA -0.152 54.874 54.840 0.310 0.000 0.818 176 L CB 1.919 44.062 42.059 0.139 0.000 1.306 176 L HN 0.981 nan 8.230 nan 0.000 0.430 177 W N 0.147 121.510 121.300 0.106 0.000 2.988 177 W HA 0.881 5.540 4.660 -0.002 0.000 0.355 177 W C -0.808 175.698 176.519 -0.021 0.000 1.233 177 W CA -1.185 56.178 57.345 0.030 0.000 1.176 177 W CB 1.145 30.670 29.460 0.109 0.000 1.477 177 W HN 0.639 nan 8.180 nan 0.000 0.582 178 G N 0.739 109.565 108.800 0.043 0.000 2.563 178 G HA2 0.693 4.652 3.960 -0.002 0.000 0.302 178 G HA3 0.693 4.652 3.960 -0.002 0.000 0.302 178 G C -2.034 172.759 174.900 -0.178 0.000 1.301 178 G CA -1.139 43.834 45.100 -0.212 0.000 0.965 178 G HN 1.217 nan 8.290 nan 0.000 0.480 179 I N -0.613 119.789 120.570 -0.280 0.000 2.465 179 I HA 0.558 4.727 4.170 -0.002 0.000 0.291 179 I C -0.589 175.271 176.117 -0.429 0.000 1.014 179 I CA -0.897 60.197 61.300 -0.344 0.000 1.093 179 I CB 2.037 39.790 38.000 -0.413 0.000 1.267 179 I HN 0.613 nan 8.210 nan 0.000 0.431 180 H N 6.413 125.161 119.070 -0.538 0.000 2.467 180 H HA 0.416 4.971 4.556 -0.002 0.000 0.326 180 H C -1.152 173.930 175.328 -0.410 0.000 1.094 180 H CA -0.679 55.101 56.048 -0.446 0.000 1.253 180 H CB 0.847 30.410 29.762 -0.330 0.000 1.439 180 H HN 0.691 nan 8.280 nan 0.000 0.479 181 H N 6.347 125.113 119.070 -0.507 0.000 2.673 181 H HA 0.216 4.771 4.556 -0.002 0.000 0.293 181 H C -2.374 172.680 175.328 -0.457 0.000 1.065 181 H CA -1.823 54.024 56.048 -0.335 0.000 1.236 181 H CB 1.304 30.990 29.762 -0.127 0.000 1.389 181 H HN 0.522 nan 8.280 nan 0.000 0.481 182 P HA -0.026 nan 4.420 nan 0.000 0.271 182 P C 1.128 178.457 177.300 0.048 0.000 1.244 182 P CA 0.022 63.092 63.100 -0.050 0.000 0.793 182 P CB 1.111 32.882 31.700 0.119 0.000 0.984 183 S N -1.076 114.680 115.700 0.094 0.000 2.377 183 S HA 0.019 4.488 4.470 -0.002 0.000 0.223 183 S C 0.683 175.322 174.600 0.065 0.000 1.030 183 S CA 1.504 59.754 58.200 0.083 0.000 0.970 183 S CB -0.407 62.853 63.200 0.101 0.000 0.830 183 S HN 0.775 nan 8.310 nan 0.000 0.473 184 T N -2.433 112.162 114.554 0.068 0.000 2.883 184 T HA 0.491 4.840 4.350 -0.002 0.000 0.301 184 T C 0.693 175.426 174.700 0.056 0.000 1.158 184 T CA -0.350 61.782 62.100 0.054 0.000 1.007 184 T CB 1.409 70.304 68.868 0.045 0.000 1.186 184 T HN -0.132 nan 8.240 nan 0.000 0.499 185 S N 0.783 116.511 115.700 0.047 0.000 2.387 185 S HA -0.116 4.353 4.470 -0.002 0.000 0.230 185 S C 2.466 177.089 174.600 0.039 0.000 1.035 185 S CA 1.431 59.659 58.200 0.046 0.000 1.014 185 S CB -0.931 62.292 63.200 0.037 0.000 0.836 185 S HN 0.974 nan 8.310 nan 0.000 0.466 186 A N 1.960 124.798 122.820 0.030 0.000 1.940 186 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 186 A C 1.898 179.490 177.584 0.014 0.000 1.176 186 A CA 1.714 53.762 52.037 0.019 0.000 0.631 186 A CB -0.569 18.440 19.000 0.016 0.000 0.814 186 A HN 0.368 nan 8.150 nan 0.000 0.446 187 D N -1.112 119.306 120.400 0.029 0.000 2.103 187 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 187 D C 2.129 178.435 176.300 0.011 0.000 0.978 187 D CA 1.672 55.688 54.000 0.027 0.000 0.829 187 D CB -0.392 40.453 40.800 0.076 0.000 0.981 187 D HN 0.556 nan 8.370 nan 0.000 0.464 188 Q N 1.089 120.927 119.800 0.065 0.000 2.045 188 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 188 Q C 2.028 178.064 176.000 0.061 0.000 0.991 188 Q CA 1.827 57.702 55.803 0.121 0.000 0.851 188 Q CB -0.350 28.472 28.738 0.139 0.000 0.911 188 Q HN 0.211 nan 8.270 nan 0.000 0.418 189 Q N -0.676 119.145 119.800 0.035 0.000 2.079 189 Q HA -0.142 4.196 4.340 -0.002 0.000 0.200 189 Q C 2.178 178.162 176.000 -0.027 0.000 0.974 189 Q CA 1.632 57.447 55.803 0.020 0.000 0.840 189 Q CB -0.324 28.427 28.738 0.022 0.000 0.898 189 Q HN 0.496 nan 8.270 nan 0.000 0.430 190 S N -0.072 115.595 115.700 -0.054 0.000 2.383 190 S HA -0.110 4.359 4.470 -0.002 0.000 0.229 190 S C 1.962 176.458 174.600 -0.173 0.000 1.030 190 S CA 1.023 59.170 58.200 -0.089 0.000 1.002 190 S CB -0.087 63.067 63.200 -0.077 0.000 0.829 190 S HN 0.419 nan 8.310 nan 0.000 0.467 191 L N -1.208 119.829 121.223 -0.310 0.000 2.202 191 L HA 0.133 4.471 4.340 -0.002 0.000 0.205 191 L C 1.272 177.792 176.870 -0.584 0.000 1.083 191 L CA 0.822 55.293 54.840 -0.615 0.000 0.790 191 L CB -0.119 41.295 42.059 -1.075 0.000 0.942 191 L HN 0.381 nan 8.230 nan 0.000 0.452 192 Y N -2.348 117.941 120.300 -0.019 0.000 2.563 192 Y HA 0.213 4.762 4.550 -0.002 0.000 0.250 192 Y C 1.457 177.326 175.900 -0.052 0.000 1.126 192 Y CA -0.362 57.678 58.100 -0.101 0.000 1.231 192 Y CB 0.273 38.540 38.460 -0.321 0.000 1.288 192 Y HN 0.004 nan 8.280 nan 0.000 0.537 193 Q N 0.579 120.434 119.800 0.090 0.000 2.171 193 Q HA -0.275 4.063 4.340 -0.002 0.000 0.177 193 Q C -0.586 175.456 176.000 0.069 0.000 2.915 193 Q CA 2.167 58.015 55.803 0.076 0.000 0.195 193 Q CB -1.480 27.319 28.738 0.101 0.000 0.201 193 Q HN 0.467 nan 8.270 nan 0.000 0.378 194 N N 1.502 120.242 118.700 0.067 0.000 2.406 194 N HA 0.442 5.180 4.740 -0.002 0.000 0.265 194 N C -0.342 175.195 175.510 0.045 0.000 1.203 194 N CA 0.823 53.901 53.050 0.048 0.000 0.945 194 N CB 0.631 39.135 38.487 0.028 0.000 1.165 194 N HN 0.570 nan 8.380 nan 0.000 0.485 195 A N 1.759 124.611 122.820 0.052 0.000 2.536 195 A HA 0.039 4.358 4.320 -0.002 0.000 0.234 195 A C 0.894 178.509 177.584 0.051 0.000 1.076 195 A CA 0.125 52.194 52.037 0.053 0.000 0.769 195 A CB -0.006 19.023 19.000 0.048 0.000 1.020 195 A HN 0.767 nan 8.150 nan 0.000 0.508 196 D N -1.814 118.618 120.400 0.055 0.000 2.746 196 D HA -0.098 4.540 4.640 -0.002 0.000 0.236 196 D C 0.230 176.582 176.300 0.086 0.000 1.129 196 D CA 1.247 55.289 54.000 0.069 0.000 0.691 196 D CB -1.408 39.434 40.800 0.069 0.000 1.077 196 D HN 1.120 nan 8.370 nan 0.000 0.432 197 A N 0.362 123.200 122.820 0.030 0.000 2.296 197 A HA 0.618 4.937 4.320 -0.002 0.000 0.264 197 A C 0.021 177.646 177.584 0.069 0.000 1.097 197 A CA 0.169 52.182 52.037 -0.039 0.000 0.811 197 A CB 0.515 19.380 19.000 -0.225 0.000 1.072 197 A HN 0.688 nan 8.150 nan 0.000 0.495 198 Y N -2.644 117.640 120.300 -0.028 0.000 2.625 198 Y HA 0.697 5.246 4.550 -0.002 0.000 0.338 198 Y C -1.177 174.755 175.900 0.052 0.000 1.123 198 Y CA -1.481 56.636 58.100 0.029 0.000 1.046 198 Y CB 0.956 39.450 38.460 0.058 0.000 1.299 198 Y HN 0.464 nan 8.280 nan 0.000 0.464 199 V N 2.714 122.777 119.914 0.247 0.000 2.709 199 V HA 0.543 4.661 4.120 -0.002 0.000 0.308 199 V C -1.397 175.004 176.094 0.512 0.000 1.062 199 V CA -0.768 61.666 62.300 0.223 0.000 0.901 199 V CB 1.809 33.716 31.823 0.140 0.000 1.003 199 V HN 0.799 nan 8.190 nan 0.000 0.425 200 F N 4.253 124.361 119.950 0.264 0.000 2.551 200 F HA 0.873 5.399 4.527 -0.002 0.000 0.316 200 F C -0.999 174.836 175.800 0.058 0.000 1.089 200 F CA -0.569 57.551 58.000 0.201 0.000 0.915 200 F CB 1.984 41.085 39.000 0.167 0.000 1.186 200 F HN 0.295 nan 8.300 nan 0.000 0.456 201 V N 4.139 123.297 119.914 -1.260 0.000 2.709 201 V HA 0.900 5.019 4.120 -0.002 0.000 0.308 201 V C -0.273 175.105 176.094 -1.194 0.000 1.062 201 V CA -0.489 61.157 62.300 -1.089 0.000 0.901 201 V CB 1.580 32.855 31.823 -0.913 0.000 1.003 201 V HN 1.088 nan 8.190 nan 0.000 0.425 202 G N 1.601 109.984 108.800 -0.694 0.000 2.706 202 G HA2 0.760 4.718 3.960 -0.002 0.000 0.297 202 G HA3 0.760 4.718 3.960 -0.002 0.000 0.297 202 G C -0.615 174.251 174.900 -0.057 0.000 1.403 202 G CA 0.204 45.174 45.100 -0.216 0.000 0.954 202 G HN 0.907 nan 8.290 nan 0.000 0.500 203 T N -2.429 112.164 114.554 0.065 0.000 2.551 203 T HA 0.533 4.881 4.350 -0.002 0.000 0.249 203 T C 1.334 176.088 174.700 0.089 0.000 0.851 203 T CA 0.432 62.571 62.100 0.066 0.000 1.149 203 T CB 1.022 69.933 68.868 0.071 0.000 1.456 203 T HN 0.268 nan 8.240 nan 0.000 0.514 204 S N 0.366 116.113 115.700 0.078 0.000 2.461 204 S HA 0.107 4.576 4.470 -0.002 0.000 0.228 204 S C 1.449 176.093 174.600 0.073 0.000 1.005 204 S CA 0.446 58.687 58.200 0.068 0.000 0.942 204 S CB -0.216 63.017 63.200 0.055 0.000 0.776 204 S HN 0.513 nan 8.310 nan 0.000 0.514 205 K N -0.708 119.750 120.400 0.097 0.000 2.435 205 K HA 0.269 4.588 4.320 -0.002 0.000 0.199 205 K C -0.174 176.497 176.600 0.117 0.000 1.153 205 K CA 0.002 56.346 56.287 0.094 0.000 0.974 205 K CB 0.068 32.627 32.500 0.099 0.000 0.997 205 K HN 0.375 nan 8.250 nan 0.000 0.547 206 Y N 1.045 121.344 120.300 -0.002 0.000 2.361 206 Y HA 0.451 5.000 4.550 -0.002 0.000 0.332 206 Y C -0.601 175.264 175.900 -0.059 0.000 1.101 206 Y CA -0.518 57.566 58.100 -0.028 0.000 1.137 206 Y CB 1.607 40.052 38.460 -0.025 0.000 1.207 206 Y HN -0.124 nan 8.280 nan 0.000 0.463 207 S N 5.779 121.196 115.700 -0.472 0.000 2.605 207 S HA 0.491 4.959 4.470 -0.002 0.000 0.279 207 S C -1.883 172.406 174.600 -0.518 0.000 1.166 207 S CA -0.829 57.193 58.200 -0.298 0.000 0.975 207 S CB 0.604 63.829 63.200 0.042 0.000 1.111 207 S HN 0.759 nan 8.310 nan 0.000 0.465 208 K N 3.141 123.188 120.400 -0.587 0.000 2.557 208 K HA 0.429 4.747 4.320 -0.002 0.000 0.257 208 K C -1.664 174.600 176.600 -0.560 0.000 0.933 208 K CA -0.689 55.229 56.287 -0.615 0.000 0.820 208 K CB 1.584 33.573 32.500 -0.852 0.000 1.330 208 K HN 0.547 nan 8.250 nan 0.000 0.432 209 K N 3.674 123.850 120.400 -0.373 0.000 2.138 209 K HA 0.471 4.789 4.320 -0.002 0.000 0.263 209 K C -1.411 174.962 176.600 -0.378 0.000 0.965 209 K CA -0.521 55.702 56.287 -0.105 0.000 0.868 209 K CB 0.636 33.166 32.500 0.051 0.000 1.083 209 K HN 0.402 nan 8.250 nan 0.000 0.443 210 F N 2.024 122.033 119.950 0.098 0.000 2.556 210 F HA 0.457 4.982 4.527 -0.002 0.000 0.314 210 F C -0.015 175.844 175.800 0.098 0.000 1.106 210 F CA -0.947 57.094 58.000 0.068 0.000 0.911 210 F CB 2.067 41.078 39.000 0.018 0.000 1.190 210 F HN 0.206 nan 8.300 nan 0.000 0.448 211 K N 2.421 122.990 120.400 0.280 0.000 2.318 211 K HA 0.526 4.845 4.320 -0.002 0.000 0.249 211 K C -2.785 173.948 176.600 0.221 0.000 0.942 211 K CA -2.082 54.327 56.287 0.203 0.000 0.808 211 K CB 2.184 34.773 32.500 0.149 0.000 1.189 211 K HN 0.202 nan 8.250 nan 0.000 0.428 212 P HA 0.038 nan 4.420 nan 0.000 0.267 212 P C -1.231 176.234 177.300 0.275 0.000 1.205 212 P CA 0.007 63.224 63.100 0.194 0.000 0.765 212 P CB 0.454 32.189 31.700 0.059 0.000 0.828 213 E N 2.725 123.188 120.200 0.439 0.000 2.028 213 E HA 0.257 4.606 4.350 -0.002 0.000 0.266 213 E C -0.308 176.345 176.600 0.088 0.000 0.962 213 E CA -0.371 56.090 56.400 0.102 0.000 0.784 213 E CB 0.166 29.782 29.700 -0.139 0.000 1.114 213 E HN 0.409 nan 8.360 nan 0.000 0.414 214 I N 3.241 123.860 120.570 0.082 0.000 2.337 214 I HA 0.403 4.571 4.170 -0.002 0.000 0.291 214 I C 0.155 176.298 176.117 0.042 0.000 1.046 214 I CA 0.157 61.498 61.300 0.067 0.000 1.324 214 I CB 0.759 38.800 38.000 0.069 0.000 1.409 214 I HN 0.477 nan 8.210 nan 0.000 0.494 215 A N 6.548 129.391 122.820 0.038 0.000 2.567 215 A HA 0.556 4.875 4.320 -0.002 0.000 0.291 215 A C -1.219 176.384 177.584 0.031 0.000 1.048 215 A CA -0.651 51.403 52.037 0.028 0.000 0.661 215 A CB 0.965 19.972 19.000 0.013 0.000 1.288 215 A HN 0.690 nan 8.150 nan 0.000 0.424 216 I N 0.916 121.503 120.570 0.028 0.000 2.312 216 I HA 0.692 4.861 4.170 -0.002 0.000 0.291 216 I C -0.095 176.035 176.117 0.022 0.000 1.031 216 I CA -0.441 60.877 61.300 0.030 0.000 1.293 216 I CB 0.548 38.566 38.000 0.030 0.000 1.403 216 I HN 0.649 nan 8.210 nan 0.000 0.484 217 R N 7.156 127.671 120.500 0.024 0.000 2.532 217 R HA 0.541 4.880 4.340 -0.002 0.000 0.272 217 R C -2.441 173.867 176.300 0.014 0.000 1.032 217 R CA -1.630 54.479 56.100 0.016 0.000 1.089 217 R CB 0.024 30.334 30.300 0.017 0.000 1.098 217 R HN 0.462 nan 8.270 nan 0.000 0.526 218 P HA -0.037 nan 4.420 nan 0.000 0.266 218 P C -0.808 176.494 177.300 0.003 0.000 1.195 218 P CA 0.186 63.291 63.100 0.007 0.000 0.768 218 P CB 0.431 32.135 31.700 0.006 0.000 0.838 219 K N 1.559 121.959 120.400 0.001 0.000 2.447 219 K HA 0.218 4.536 4.320 -0.002 0.000 0.281 219 K C -0.538 176.053 176.600 -0.014 0.000 1.031 219 K CA 0.149 56.432 56.287 -0.007 0.000 1.019 219 K CB 0.170 32.669 32.500 -0.002 0.000 0.918 219 K HN 0.210 nan 8.250 nan 0.000 0.476 220 V N 4.447 124.341 119.914 -0.032 0.000 2.638 220 V HA 0.233 4.351 4.120 -0.002 0.000 0.306 220 V C 0.050 176.109 176.094 -0.059 0.000 1.052 220 V CA -0.978 61.301 62.300 -0.035 0.000 0.885 220 V CB 1.631 33.436 31.823 -0.029 0.000 0.999 220 V HN 0.866 nan 8.190 nan 0.000 0.424 221 R N 2.730 123.207 120.500 -0.037 0.000 3.358 221 R HA -0.269 4.070 4.340 -0.002 0.000 0.248 221 R C 0.481 176.756 176.300 -0.041 0.000 0.981 221 R CA 0.996 57.076 56.100 -0.033 0.000 0.662 221 R CB -1.356 28.924 30.300 -0.033 0.000 1.037 221 R HN 1.006 nan 8.270 nan 0.000 0.460 222 D N -1.947 118.435 120.400 -0.030 0.000 3.006 222 D HA -0.147 4.492 4.640 -0.002 0.000 0.205 222 D C -0.698 175.588 176.300 -0.023 0.000 1.075 222 D CA 1.756 55.747 54.000 -0.015 0.000 1.000 222 D CB -0.059 40.743 40.800 0.004 0.000 1.097 222 D HN 0.379 nan 8.370 nan 0.000 0.426 223 Q N 0.014 119.771 119.800 -0.073 0.000 2.282 223 Q HA 0.436 4.775 4.340 -0.002 0.000 0.260 223 Q C 0.654 176.633 176.000 -0.035 0.000 0.964 223 Q CA -0.191 55.559 55.803 -0.088 0.000 0.880 223 Q CB 1.517 30.048 28.738 -0.345 0.000 1.286 223 Q HN 0.388 nan 8.270 nan 0.000 0.445 224 E N 0.760 120.977 120.200 0.029 0.000 2.431 224 E HA 0.148 4.497 4.350 -0.002 0.000 0.200 224 E C 0.753 177.396 176.600 0.072 0.000 0.995 224 E CA 0.065 56.491 56.400 0.043 0.000 0.915 224 E CB 0.683 30.411 29.700 0.048 0.000 0.930 224 E HN 0.688 nan 8.360 nan 0.000 0.496 225 G N 0.821 109.702 108.800 0.136 0.000 2.588 225 G HA2 0.354 4.313 3.960 -0.002 0.000 0.278 225 G HA3 0.354 4.313 3.960 -0.002 0.000 0.278 225 G C 0.027 175.057 174.900 0.217 0.000 1.307 225 G CA -0.401 44.812 45.100 0.188 0.000 1.016 225 G HN -0.106 nan 8.290 nan 0.000 0.503 226 R N -1.299 119.372 120.500 0.285 0.000 2.764 226 R HA 0.463 4.802 4.340 -0.002 0.000 0.270 226 R C -1.116 175.405 176.300 0.369 0.000 1.014 226 R CA -0.777 55.522 56.100 0.331 0.000 0.904 226 R CB 1.921 32.318 30.300 0.161 0.000 1.236 226 R HN 0.506 nan 8.270 nan 0.000 0.466 227 M N 1.712 121.471 119.600 0.265 0.000 2.259 227 M HA 0.388 4.866 4.480 -0.002 0.000 0.304 227 M C -0.956 175.079 176.300 -0.441 0.000 1.019 227 M CA -0.761 54.449 55.300 -0.150 0.000 0.922 227 M CB 2.004 34.376 32.600 -0.381 0.000 1.600 227 M HN 0.321 nan 8.290 nan 0.000 0.433 228 N N 2.395 120.857 118.700 -0.396 0.000 2.473 228 N HA 0.440 5.179 4.740 -0.002 0.000 0.291 228 N C -1.694 173.289 175.510 -0.878 0.000 1.083 228 N CA -0.106 52.643 53.050 -0.502 0.000 0.951 228 N CB 1.091 39.511 38.487 -0.111 0.000 1.164 228 N HN 0.406 nan 8.380 nan 0.000 0.480 229 Y N 0.992 120.881 120.300 -0.685 0.000 2.352 229 Y HA 0.426 4.975 4.550 -0.002 0.000 0.339 229 Y C -0.457 174.737 175.900 -1.176 0.000 0.992 229 Y CA -0.599 56.956 58.100 -0.908 0.000 1.100 229 Y CB 0.982 38.678 38.460 -1.273 0.000 1.192 229 Y HN 0.398 nan 8.280 nan 0.000 0.458 230 Y N 2.076 121.898 120.300 -0.796 0.000 2.570 230 Y HA 0.546 5.094 4.550 -0.002 0.000 0.345 230 Y C -0.670 174.701 175.900 -0.882 0.000 1.014 230 Y CA -1.548 55.999 58.100 -0.921 0.000 1.063 230 Y CB 2.062 39.635 38.460 -1.479 0.000 1.272 230 Y HN 0.673 nan 8.280 nan 0.000 0.477 231 W N 0.166 121.157 121.300 -0.515 0.000 3.118 231 W HA 0.746 5.405 4.660 -0.002 0.000 0.328 231 W C -2.007 174.499 176.519 -0.021 0.000 1.239 231 W CA -1.046 56.171 57.345 -0.212 0.000 1.176 231 W CB 1.550 31.027 29.460 0.029 0.000 1.433 231 W HN 0.583 nan 8.180 nan 0.000 0.562 232 T N 1.445 116.184 114.554 0.307 0.000 2.853 232 T HA 0.570 4.918 4.350 -0.002 0.000 0.311 232 T C -1.590 173.317 174.700 0.346 0.000 1.307 232 T CA -0.644 61.520 62.100 0.107 0.000 1.019 232 T CB 1.526 70.293 68.868 -0.168 0.000 1.264 232 T HN 0.444 nan 8.240 nan 0.000 0.497 233 L N 3.487 124.886 121.223 0.293 0.000 2.262 233 L HA 0.546 4.884 4.340 -0.002 0.000 0.288 233 L C -0.313 176.678 176.870 0.201 0.000 1.035 233 L CA -0.965 54.051 54.840 0.294 0.000 0.820 233 L CB 1.556 43.802 42.059 0.312 0.000 1.204 233 L HN 0.387 nan 8.230 nan 0.000 0.424 234 V N 3.675 123.710 119.914 0.201 0.000 2.385 234 V HA 0.132 4.250 4.120 -0.002 0.000 0.269 234 V C 0.494 176.677 176.094 0.149 0.000 1.043 234 V CA -0.797 61.602 62.300 0.165 0.000 0.906 234 V CB 0.650 32.592 31.823 0.197 0.000 0.995 234 V HN 0.704 nan 8.190 nan 0.000 0.467 235 E N 6.096 126.365 120.200 0.115 0.000 2.408 235 E HA 0.170 4.519 4.350 -0.002 0.000 0.259 235 E C -2.487 174.157 176.600 0.073 0.000 1.110 235 E CA -1.763 54.693 56.400 0.093 0.000 0.929 235 E CB -0.067 29.678 29.700 0.076 0.000 0.971 235 E HN 0.414 nan 8.360 nan 0.000 0.438 236 P HA -0.039 nan 4.420 nan 0.000 0.263 236 P C 0.635 177.944 177.300 0.014 0.000 1.195 236 P CA 1.246 64.365 63.100 0.032 0.000 0.762 236 P CB 0.432 32.148 31.700 0.027 0.000 0.799 237 G N 1.996 110.790 108.800 -0.010 0.000 2.241 237 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.244 237 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.244 237 G C 0.336 175.224 174.900 -0.020 0.000 0.998 237 G CA 0.096 45.183 45.100 -0.022 0.000 0.621 237 G HN 0.584 nan 8.290 nan 0.000 0.519 238 D N 0.706 121.107 120.400 0.001 0.000 2.383 238 D HA 0.594 5.232 4.640 -0.002 0.000 0.248 238 D C 0.409 176.705 176.300 -0.005 0.000 1.170 238 D CA 0.043 54.051 54.000 0.013 0.000 0.977 238 D CB 0.873 41.700 40.800 0.044 0.000 1.120 238 D HN 0.532 nan 8.370 nan 0.000 0.481 239 K N 1.387 121.795 120.400 0.013 0.000 2.371 239 K HA 0.549 4.868 4.320 -0.002 0.000 0.251 239 K C -1.391 175.245 176.600 0.060 0.000 0.934 239 K CA -0.818 55.479 56.287 0.016 0.000 0.798 239 K CB 1.375 33.881 32.500 0.010 0.000 1.204 239 K HN 0.460 nan 8.250 nan 0.000 0.427 240 I N 3.609 124.246 120.570 0.112 0.000 2.406 240 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 240 I C -1.041 175.111 176.117 0.059 0.000 0.999 240 I CA -0.295 61.030 61.300 0.042 0.000 1.124 240 I CB 1.837 39.862 38.000 0.041 0.000 1.289 240 I HN 0.952 nan 8.210 nan 0.000 0.441 241 T N 3.646 118.146 114.554 -0.090 0.000 2.856 241 T HA 0.594 4.943 4.350 -0.002 0.000 0.283 241 T C -0.856 173.693 174.700 -0.251 0.000 1.008 241 T CA -0.473 61.632 62.100 0.008 0.000 0.997 241 T CB 1.260 70.200 68.868 0.119 0.000 0.992 241 T HN 0.299 nan 8.240 nan 0.000 0.454 242 F N 0.970 120.933 119.950 0.022 0.000 2.480 242 F HA 0.678 5.204 4.527 -0.002 0.000 0.329 242 F C 0.534 176.358 175.800 0.040 0.000 1.091 242 F CA -0.757 57.209 58.000 -0.057 0.000 0.972 242 F CB 2.123 41.049 39.000 -0.123 0.000 1.150 242 F HN 0.740 nan 8.300 nan 0.000 0.467 243 E N 1.825 122.168 120.200 0.238 0.000 2.308 243 E HA 0.806 5.154 4.350 -0.002 0.000 0.275 243 E C -1.881 174.772 176.600 0.089 0.000 0.890 243 E CA -0.868 55.656 56.400 0.205 0.000 0.754 243 E CB 2.211 32.100 29.700 0.315 0.000 1.207 243 E HN 0.771 nan 8.360 nan 0.000 0.426 244 A N 1.682 124.472 122.820 -0.049 0.000 2.577 244 A HA 0.425 4.744 4.320 -0.002 0.000 0.297 244 A C -0.271 177.213 177.584 -0.167 0.000 1.060 244 A CA -0.253 51.661 52.037 -0.204 0.000 0.697 244 A CB 1.459 20.391 19.000 -0.113 0.000 1.281 244 A HN 0.592 nan 8.150 nan 0.000 0.402 245 T N -1.451 112.865 114.554 -0.397 0.000 3.132 245 T HA 0.590 4.938 4.350 -0.002 0.000 0.274 245 T C 0.665 175.003 174.700 -0.603 0.000 1.011 245 T CA 0.603 62.589 62.100 -0.191 0.000 0.899 245 T CB -0.073 68.666 68.868 -0.215 0.000 1.089 245 T HN 2.396 nan 8.240 nan 0.000 0.543 246 G N 0.661 108.974 108.800 -0.811 0.000 2.321 246 G HA2 0.377 4.335 3.960 -0.002 0.000 0.298 246 G HA3 0.377 4.335 3.960 -0.002 0.000 0.298 246 G C -0.593 173.701 174.900 -1.011 0.000 1.385 246 G CA -0.285 44.039 45.100 -1.294 0.000 0.856 246 G HN 0.062 nan 8.290 nan 0.000 0.584 247 N N -2.692 115.020 118.700 -1.646 0.000 2.900 247 N HA -0.196 4.543 4.740 -0.002 0.000 0.240 247 N C 0.128 175.365 175.510 -0.455 0.000 0.953 247 N CA 1.362 53.810 53.050 -1.004 0.000 0.950 247 N CB -0.896 37.193 38.487 -0.663 0.000 1.102 247 N HN 0.999 nan 8.380 nan 0.000 0.593 248 L N 1.042 122.058 121.223 -0.345 0.000 2.265 248 L HA 0.501 4.840 4.340 -0.002 0.000 0.288 248 L C -0.468 176.293 176.870 -0.181 0.000 1.058 248 L CA -0.777 53.926 54.840 -0.227 0.000 0.809 248 L CB 1.214 43.150 42.059 -0.205 0.000 1.179 248 L HN -0.044 nan 8.230 nan 0.000 0.429 249 V N 6.580 126.392 119.914 -0.169 0.000 2.348 249 V HA 0.329 4.448 4.120 -0.002 0.000 0.270 249 V C 0.339 176.380 176.094 -0.089 0.000 1.037 249 V CA -0.525 61.699 62.300 -0.126 0.000 0.872 249 V CB 1.159 32.894 31.823 -0.145 0.000 1.002 249 V HN 0.598 nan 8.190 nan 0.000 0.464 250 V N 8.175 127.976 119.914 -0.187 0.000 2.743 250 V HA 0.427 4.545 4.120 -0.002 0.000 0.301 250 V C -2.077 173.953 176.094 -0.107 0.000 1.057 250 V CA -2.041 60.061 62.300 -0.329 0.000 1.006 250 V CB 2.441 33.847 31.823 -0.696 0.000 1.024 250 V HN 0.737 nan 8.190 nan 0.000 0.473 251 P HA 0.280 nan 4.420 nan 0.000 0.271 251 P C -0.137 177.236 177.300 0.121 0.000 1.218 251 P CA -0.017 63.116 63.100 0.056 0.000 0.780 251 P CB 0.803 32.534 31.700 0.053 0.000 0.901 252 R N 1.841 122.344 120.500 0.005 0.000 2.197 252 R HA 0.168 4.507 4.340 -0.002 0.000 0.188 252 R C -0.194 175.812 176.300 -0.491 0.000 1.015 252 R CA 0.341 56.366 56.100 -0.124 0.000 1.132 252 R CB 0.248 30.515 30.300 -0.055 0.000 1.134 252 R HN 0.387 nan 8.270 nan 0.000 0.560 253 Y N 0.183 120.307 120.300 -0.294 0.000 2.409 253 Y HA 0.641 5.189 4.550 -0.002 0.000 0.339 253 Y C 0.153 175.573 175.900 -0.801 0.000 1.033 253 Y CA -0.671 57.084 58.100 -0.575 0.000 1.094 253 Y CB 2.123 40.278 38.460 -0.509 0.000 1.210 253 Y HN 0.195 nan 8.280 nan 0.000 0.456 254 A N 2.164 124.340 122.820 -1.073 0.000 2.414 254 A HA 0.912 5.231 4.320 -0.002 0.000 0.278 254 A C -1.924 174.881 177.584 -1.299 0.000 1.228 254 A CA -0.701 50.734 52.037 -1.004 0.000 0.857 254 A CB 0.950 19.479 19.000 -0.786 0.000 1.389 254 A HN 0.565 nan 8.150 nan 0.000 0.452 255 F N -0.275 119.537 119.950 -0.230 0.000 2.539 255 F HA 0.602 5.127 4.527 -0.002 0.000 0.328 255 F C 0.564 176.331 175.800 -0.055 0.000 1.148 255 F CA -0.452 57.406 58.000 -0.237 0.000 0.940 255 F CB 1.837 40.545 39.000 -0.486 0.000 1.194 255 F HN 0.663 nan 8.300 nan 0.000 0.438 256 A N 6.259 129.185 122.820 0.177 0.000 2.366 256 A HA 0.861 5.179 4.320 -0.002 0.000 0.272 256 A C -0.216 177.381 177.584 0.021 0.000 1.135 256 A CA -0.222 51.886 52.037 0.118 0.000 0.804 256 A CB 0.294 19.317 19.000 0.039 0.000 1.064 256 A HN 0.880 nan 8.150 nan 0.000 0.499 257 M N 0.594 120.244 119.600 0.084 0.000 2.682 257 M HA 0.648 5.127 4.480 -0.002 0.000 0.272 257 M C -1.154 175.207 176.300 0.102 0.000 1.232 257 M CA -0.561 54.812 55.300 0.122 0.000 0.849 257 M CB 1.881 34.632 32.600 0.253 0.000 1.695 257 M HN 0.497 nan 8.290 nan 0.000 0.481 258 E N 1.324 121.570 120.200 0.076 0.000 2.235 258 E HA 0.498 4.847 4.350 -0.002 0.000 0.252 258 E C -1.236 175.372 176.600 0.014 0.000 0.886 258 E CA -0.581 55.844 56.400 0.042 0.000 0.767 258 E CB 1.631 31.343 29.700 0.020 0.000 1.205 258 E HN 0.571 nan 8.360 nan 0.000 0.421 259 R N 1.878 122.397 120.500 0.031 0.000 2.738 259 R HA 0.122 4.461 4.340 -0.002 0.000 0.268 259 R C 1.045 177.335 176.300 -0.017 0.000 1.062 259 R CA 0.175 56.279 56.100 0.006 0.000 1.158 259 R CB 0.350 30.674 30.300 0.040 0.000 1.046 259 R HN 0.496 nan 8.270 nan 0.000 0.493 260 N N -0.284 118.394 118.700 -0.036 0.000 2.426 260 N HA 0.265 5.004 4.740 -0.002 0.000 0.205 260 N C -0.383 175.121 175.510 -0.010 0.000 1.040 260 N CA 1.156 54.184 53.050 -0.036 0.000 0.990 260 N CB 0.474 38.924 38.487 -0.062 0.000 1.215 260 N HN 0.572 nan 8.380 nan 0.000 0.491 261 A N -1.197 121.621 122.820 -0.004 0.000 2.590 261 A HA 0.412 4.730 4.320 -0.002 0.000 0.286 261 A C -0.801 176.788 177.584 0.007 0.000 1.022 261 A CA -0.048 51.993 52.037 0.005 0.000 0.558 261 A CB -0.658 18.343 19.000 0.003 0.000 1.544 261 A HN 0.207 nan 8.150 nan 0.000 0.697 262 G N 0.642 109.446 108.800 0.008 0.000 2.588 262 G HA2 0.505 4.464 3.960 -0.002 0.000 0.297 262 G HA3 0.505 4.464 3.960 -0.002 0.000 0.297 262 G C 0.123 175.027 174.900 0.007 0.000 0.874 262 G CA 1.095 46.200 45.100 0.007 0.000 1.607 262 G HN 1.039 nan 8.290 nan 0.000 0.486 263 S N 0.841 116.552 115.700 0.017 0.000 2.753 263 S HA 0.951 5.420 4.470 -0.002 0.000 0.302 263 S C 0.493 175.109 174.600 0.028 0.000 1.104 263 S CA 0.074 58.294 58.200 0.032 0.000 0.968 263 S CB 1.595 64.843 63.200 0.080 0.000 1.278 263 S HN 1.031 nan 8.310 nan 0.000 0.549 264 G N -0.153 108.677 108.800 0.050 0.000 2.687 264 G HA2 0.633 4.592 3.960 -0.002 0.000 0.291 264 G HA3 0.633 4.592 3.960 -0.002 0.000 0.291 264 G C -2.107 172.823 174.900 0.051 0.000 1.420 264 G CA -0.597 44.515 45.100 0.021 0.000 0.796 264 G HN 0.571 nan 8.290 nan 0.000 0.485 265 I N 0.907 121.474 120.570 -0.005 0.000 2.406 265 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 265 I C 0.124 176.227 176.117 -0.023 0.000 0.999 265 I CA -0.745 60.541 61.300 -0.023 0.000 1.124 265 I CB 1.876 39.820 38.000 -0.094 0.000 1.289 265 I HN 0.574 nan 8.210 nan 0.000 0.441 266 I N 6.219 126.799 120.570 0.016 0.000 2.412 266 I HA 0.662 4.830 4.170 -0.002 0.000 0.296 266 I C -0.653 175.433 176.117 -0.052 0.000 0.987 266 I CA -0.853 60.432 61.300 -0.025 0.000 1.180 266 I CB 1.614 39.598 38.000 -0.026 0.000 1.340 266 I HN 0.536 nan 8.210 nan 0.000 0.455 267 I N 4.430 124.959 120.570 -0.068 0.000 2.312 267 I HA 0.752 4.921 4.170 -0.002 0.000 0.290 267 I C -0.261 175.822 176.117 -0.058 0.000 1.008 267 I CA 0.262 61.519 61.300 -0.072 0.000 1.226 267 I CB 1.110 39.068 38.000 -0.070 0.000 1.371 267 I HN 0.678 nan 8.210 nan 0.000 0.468 268 S N 3.619 119.292 115.700 -0.045 0.000 2.552 268 S HA 0.426 4.895 4.470 -0.002 0.000 0.272 268 S C -0.553 174.046 174.600 -0.001 0.000 1.150 268 S CA -0.612 57.571 58.200 -0.029 0.000 0.849 268 S CB 1.462 64.640 63.200 -0.037 0.000 1.113 268 S HN 0.683 nan 8.310 nan 0.000 0.458 269 D N 1.662 122.063 120.400 0.002 0.000 2.369 269 D HA 0.173 4.812 4.640 -0.002 0.000 0.211 269 D C 0.118 176.431 176.300 0.022 0.000 1.077 269 D CA 0.341 54.352 54.000 0.018 0.000 0.842 269 D CB 0.380 41.186 40.800 0.010 0.000 0.947 269 D HN 0.515 nan 8.370 nan 0.000 0.509 270 T N 3.841 118.405 114.554 0.016 0.000 2.908 270 T HA 0.121 4.470 4.350 -0.002 0.000 0.301 270 T C -2.157 172.555 174.700 0.020 0.000 1.019 270 T CA -0.749 61.365 62.100 0.023 0.000 1.152 270 T CB 1.056 69.931 68.868 0.010 0.000 0.966 270 T HN 0.071 nan 8.240 nan 0.000 0.540 271 P HA 0.231 nan 4.420 nan 0.000 0.274 271 P C -0.386 176.886 177.300 -0.046 0.000 1.231 271 P CA -0.515 62.561 63.100 -0.039 0.000 0.790 271 P CB 0.714 32.415 31.700 0.000 0.000 0.951 272 V N 3.309 123.094 119.914 -0.214 0.000 2.465 272 V HA 0.323 4.441 4.120 -0.002 0.000 0.279 272 V C -0.781 175.165 176.094 -0.247 0.000 1.045 272 V CA -0.117 62.073 62.300 -0.183 0.000 0.938 272 V CB 0.030 31.675 31.823 -0.296 0.000 0.986 272 V HN 0.537 nan 8.190 nan 0.000 0.467 273 H N 3.211 122.244 119.070 -0.062 0.000 2.679 273 H HA 0.455 5.010 4.556 -0.001 0.000 0.367 273 H C -0.843 174.468 175.328 -0.028 0.000 1.162 273 H CA -0.505 55.517 56.048 -0.043 0.000 1.181 273 H CB 1.600 31.348 29.762 -0.024 0.000 1.693 273 H HN 0.776 nan 8.280 nan 0.000 0.538 274 D N 1.406 121.867 120.400 0.103 0.000 2.363 274 D HA 0.216 4.855 4.640 -0.002 0.000 0.263 274 D C -1.057 175.296 176.300 0.087 0.000 1.258 274 D CA 0.418 54.459 54.000 0.068 0.000 0.907 274 D CB -0.117 40.711 40.800 0.045 0.000 1.107 274 D HN 0.506 nan 8.370 nan 0.000 0.495 275 c N 5.043 123.682 118.600 0.065 0.000 3.193 275 c HA 0.305 4.873 4.570 -0.002 0.000 0.443 275 c C -1.681 172.438 174.090 0.048 0.000 0.949 275 c CA -0.999 55.363 56.329 0.056 0.000 1.110 275 c CB 0.495 43.053 42.510 0.080 0.000 1.558 275 c HN 0.648 nan 8.230 nan 0.000 0.643 276 N N 2.813 121.533 118.700 0.033 0.000 2.400 276 N HA 0.750 5.489 4.740 -0.002 0.000 0.288 276 N C -0.674 174.850 175.510 0.024 0.000 1.024 276 N CA 0.328 53.397 53.050 0.031 0.000 0.894 276 N CB 2.159 40.659 38.487 0.022 0.000 1.173 276 N HN 0.901 nan 8.380 nan 0.000 0.487 277 T N -0.560 114.008 114.554 0.024 0.000 2.816 277 T HA 0.407 4.755 4.350 -0.002 0.000 0.299 277 T C 0.632 175.332 174.700 -0.001 0.000 1.230 277 T CA -0.333 61.772 62.100 0.009 0.000 1.007 277 T CB 0.890 69.761 68.868 0.004 0.000 1.289 277 T HN 0.538 nan 8.240 nan 0.000 0.508 278 T N -1.695 112.852 114.554 -0.012 0.000 3.003 278 T HA 0.321 4.670 4.350 -0.002 0.000 0.261 278 T C 0.469 175.147 174.700 -0.036 0.000 1.003 278 T CA -0.194 61.894 62.100 -0.019 0.000 0.917 278 T CB -0.250 68.610 68.868 -0.013 0.000 1.084 278 T HN 0.567 nan 8.240 nan 0.000 0.522 279 c N 2.092 120.667 118.600 -0.041 0.000 2.551 279 c HA 0.784 5.353 4.570 -0.002 0.000 0.332 279 c C -1.538 172.504 174.090 -0.080 0.000 1.139 279 c CA -0.385 55.909 56.329 -0.058 0.000 1.328 279 c CB 0.970 43.462 42.510 -0.030 0.000 1.903 279 c HN 0.598 nan 8.230 nan 0.000 0.459 280 Q N 3.000 122.714 119.800 -0.144 0.000 2.353 280 Q HA 0.791 5.129 4.340 -0.002 0.000 0.268 280 Q C -0.244 175.632 176.000 -0.205 0.000 1.045 280 Q CA 0.045 55.735 55.803 -0.188 0.000 0.811 280 Q CB 2.053 30.590 28.738 -0.335 0.000 1.305 280 Q HN 0.943 nan 8.270 nan 0.000 0.447 281 T N 0.095 114.532 114.554 -0.194 0.000 2.901 281 T HA 0.619 4.968 4.350 -0.002 0.000 0.293 281 T C -2.173 172.345 174.700 -0.305 0.000 1.084 281 T CA -2.082 59.858 62.100 -0.266 0.000 1.008 281 T CB 1.510 70.236 68.868 -0.237 0.000 1.170 281 T HN 0.416 nan 8.240 nan 0.000 0.509 282 P HA 0.102 nan 4.420 nan 0.000 0.225 282 P C 0.949 178.097 177.300 -0.253 0.000 1.148 282 P CA 0.806 63.711 63.100 -0.325 0.000 0.779 282 P CB 0.117 31.569 31.700 -0.413 0.000 0.780 283 K N -1.498 118.708 120.400 -0.324 0.000 2.284 283 K HA 0.309 4.628 4.320 -0.002 0.000 0.198 283 K C 1.046 177.419 176.600 -0.377 0.000 1.048 283 K CA 0.622 56.702 56.287 -0.345 0.000 0.987 283 K CB 0.268 32.461 32.500 -0.512 0.000 0.800 283 K HN 0.156 nan 8.250 nan 0.000 0.486 284 G N -0.010 108.610 108.800 -0.300 0.000 2.336 284 G HA2 0.385 4.344 3.960 -0.002 0.000 0.300 284 G HA3 0.385 4.344 3.960 -0.002 0.000 0.300 284 G C -1.844 173.030 174.900 -0.043 0.000 1.375 284 G CA -0.531 44.518 45.100 -0.085 0.000 0.885 284 G HN 0.114 nan 8.290 nan 0.000 0.599 285 A N -0.594 122.247 122.820 0.035 0.000 2.302 285 A HA 0.827 5.146 4.320 -0.002 0.000 0.285 285 A C -0.048 177.571 177.584 0.058 0.000 1.105 285 A CA -0.411 51.637 52.037 0.020 0.000 0.816 285 A CB 0.453 19.464 19.000 0.018 0.000 1.067 285 A HN 0.881 nan 8.150 nan 0.000 0.489 286 I N 1.838 122.429 120.570 0.034 0.000 2.382 286 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 286 I C -0.405 175.725 176.117 0.022 0.000 1.002 286 I CA -0.491 60.837 61.300 0.046 0.000 1.135 286 I CB 1.688 39.717 38.000 0.048 0.000 1.288 286 I HN 0.666 nan 8.210 nan 0.000 0.448 287 N N 4.778 123.490 118.700 0.020 0.000 2.609 287 N HA 0.332 5.071 4.740 -0.002 0.000 0.234 287 N C -1.036 174.477 175.510 0.005 0.000 1.001 287 N CA 0.072 53.127 53.050 0.008 0.000 0.926 287 N CB 0.945 39.435 38.487 0.005 0.000 1.130 287 N HN 0.596 nan 8.380 nan 0.000 0.510 288 T N 0.701 115.255 114.554 0.000 0.000 2.923 288 T HA 0.281 4.630 4.350 -0.002 0.000 0.311 288 T C 0.452 175.141 174.700 -0.019 0.000 1.183 288 T CA -0.515 61.582 62.100 -0.005 0.000 1.020 288 T CB 1.267 70.137 68.868 0.003 0.000 1.165 288 T HN 0.259 nan 8.240 nan 0.000 0.482 289 S N 2.473 118.159 115.700 -0.024 0.000 2.478 289 S HA 0.328 4.797 4.470 -0.002 0.000 0.222 289 S C 0.752 175.316 174.600 -0.061 0.000 1.008 289 S CA -0.012 58.166 58.200 -0.037 0.000 0.928 289 S CB -0.378 62.804 63.200 -0.029 0.000 0.781 289 S HN 0.559 nan 8.310 nan 0.000 0.518 290 L N 2.377 123.565 121.223 -0.059 0.000 2.436 290 L HA 0.282 4.620 4.340 -0.002 0.000 0.265 290 L C -1.212 175.552 176.870 -0.178 0.000 1.168 290 L CA -1.446 53.338 54.840 -0.094 0.000 0.815 290 L CB 0.239 42.273 42.059 -0.041 0.000 1.109 290 L HN 0.077 nan 8.230 nan 0.000 0.462 291 P HA 0.017 nan 4.420 nan 0.000 0.231 291 P C -0.331 176.530 177.300 -0.732 0.000 1.168 291 P CA 0.937 63.640 63.100 -0.661 0.000 0.779 291 P CB 0.304 31.354 31.700 -1.084 0.000 0.844 292 F N 0.323 120.275 119.950 0.003 0.000 2.577 292 F HA 0.550 5.077 4.527 -0.001 0.000 0.318 292 F C 0.234 176.040 175.800 0.011 0.000 1.065 292 F CA -0.999 57.000 58.000 -0.002 0.000 0.929 292 F CB 1.518 40.502 39.000 -0.027 0.000 1.237 292 F HN -0.251 nan 8.300 nan 0.000 0.468 293 Q N 0.258 120.197 119.800 0.233 0.000 2.416 293 Q HA 0.482 4.821 4.340 -0.002 0.000 0.281 293 Q C -1.087 175.000 176.000 0.146 0.000 1.067 293 Q CA -0.885 55.022 55.803 0.173 0.000 0.809 293 Q CB 1.845 30.688 28.738 0.175 0.000 1.418 293 Q HN 0.471 nan 8.270 nan 0.000 0.411 294 N N 1.335 120.118 118.700 0.139 0.000 2.351 294 N HA 0.212 4.951 4.740 -0.002 0.000 0.254 294 N C -0.332 175.367 175.510 0.314 0.000 1.241 294 N CA -0.180 52.943 53.050 0.122 0.000 0.883 294 N CB 0.035 38.509 38.487 -0.023 0.000 1.202 294 N HN 0.743 nan 8.380 nan 0.000 0.512 295 I N -0.603 120.161 120.570 0.323 0.000 2.339 295 I HA 0.019 4.188 4.170 -0.002 0.000 0.245 295 I C 0.322 176.572 176.117 0.221 0.000 1.096 295 I CA 0.904 62.355 61.300 0.251 0.000 1.408 295 I CB -0.039 38.087 38.000 0.210 0.000 1.092 295 I HN 0.275 nan 8.210 nan 0.000 0.423 296 H N -0.374 118.710 119.070 0.023 0.000 3.140 296 H HA 0.144 4.699 4.556 -0.002 0.000 0.336 296 H C -2.238 172.674 175.328 -0.693 0.000 1.142 296 H CA -0.997 54.872 56.048 -0.299 0.000 1.308 296 H CB 2.520 32.165 29.762 -0.194 0.000 1.970 296 H HN -0.243 nan 8.280 nan 0.000 0.521 297 P HA -0.001 nan 4.420 nan 0.000 0.222 297 P C 0.796 177.972 177.300 -0.207 0.000 1.153 297 P CA 0.741 63.313 63.100 -0.880 0.000 0.798 297 P CB 0.764 32.022 31.700 -0.737 0.000 0.796 298 I N -0.910 119.706 120.570 0.077 0.000 2.347 298 I HA 0.443 4.612 4.170 -0.002 0.000 0.283 298 I C -0.526 175.554 176.117 -0.062 0.000 1.058 298 I CA -0.702 60.611 61.300 0.021 0.000 1.202 298 I CB 1.094 39.104 38.000 0.017 0.000 1.386 298 I HN -0.235 nan 8.210 nan 0.000 0.475 299 T N 3.855 118.368 114.554 -0.068 0.000 2.940 299 T HA 0.754 5.102 4.350 -0.002 0.000 0.288 299 T C -0.350 174.281 174.700 -0.114 0.000 1.045 299 T CA -0.831 61.209 62.100 -0.099 0.000 1.018 299 T CB 2.341 71.180 68.868 -0.048 0.000 1.151 299 T HN 0.513 nan 8.240 nan 0.000 0.529 300 I N 0.802 121.276 120.570 -0.159 0.000 2.533 300 I HA 0.653 4.822 4.170 -0.002 0.000 0.290 300 I C 0.673 176.699 176.117 -0.151 0.000 1.056 300 I CA -0.374 60.825 61.300 -0.169 0.000 1.057 300 I CB 1.591 39.426 38.000 -0.274 0.000 1.240 300 I HN 1.262 nan 8.210 nan 0.000 0.423 301 G N 5.105 113.847 108.800 -0.097 0.000 2.297 301 G HA2 -0.090 3.868 3.960 -0.002 0.000 0.209 301 G HA3 -0.090 3.868 3.960 -0.002 0.000 0.209 301 G C -1.144 173.730 174.900 -0.044 0.000 1.267 301 G CA -0.812 44.245 45.100 -0.072 0.000 1.127 301 G HN 0.563 nan 8.290 nan 0.000 0.498 302 K N 0.271 120.650 120.400 -0.034 0.000 2.419 302 K HA 0.599 4.917 4.320 -0.002 0.000 0.244 302 K C -0.541 176.047 176.600 -0.020 0.000 1.045 302 K CA -0.441 55.833 56.287 -0.023 0.000 1.004 302 K CB 0.060 32.548 32.500 -0.020 0.000 1.376 302 K HN 0.652 nan 8.250 nan 0.000 0.460 303 c N 3.225 121.818 118.600 -0.012 0.000 2.470 303 c HA 0.572 5.141 4.570 -0.002 0.000 0.341 303 c C -2.087 172.008 174.090 0.008 0.000 1.190 303 c CA -1.621 54.708 56.329 -0.000 0.000 1.904 303 c CB 0.899 43.414 42.510 0.009 0.000 2.354 303 c HN 0.658 nan 8.230 nan 0.000 0.509 304 P HA 0.170 nan 4.420 nan 0.000 0.272 304 P C -0.732 176.625 177.300 0.095 0.000 1.223 304 P CA -0.156 62.954 63.100 0.016 0.000 0.784 304 P CB 0.368 32.084 31.700 0.026 0.000 0.923 305 K N 1.818 122.297 120.400 0.132 0.000 2.368 305 K HA 0.087 4.406 4.320 -0.002 0.000 0.282 305 K C -0.191 176.573 176.600 0.273 0.000 1.035 305 K CA -0.161 56.257 56.287 0.218 0.000 0.973 305 K CB -0.242 32.423 32.500 0.275 0.000 0.957 305 K HN 0.471 nan 8.250 nan 0.000 0.474 306 Y N 3.278 123.644 120.300 0.109 0.000 2.442 306 Y HA 0.184 4.733 4.550 -0.003 0.000 0.330 306 Y C 0.058 175.990 175.900 0.053 0.000 1.129 306 Y CA -0.272 57.875 58.100 0.079 0.000 1.365 306 Y CB 0.420 38.907 38.460 0.045 0.000 1.233 306 Y HN 0.307 nan 8.280 nan 0.000 0.529 307 V N 3.366 122.859 119.914 -0.702 0.000 3.141 307 V HA 0.564 4.683 4.120 -0.002 0.000 0.312 307 V C -0.066 175.564 176.094 -0.774 0.000 1.157 307 V CA -1.200 60.735 62.300 -0.609 0.000 1.041 307 V CB 2.045 33.638 31.823 -0.384 0.000 1.071 307 V HN 0.616 nan 8.190 nan 0.000 0.441 308 K N 0.919 121.050 120.400 -0.448 0.000 2.367 308 K HA 0.308 4.627 4.320 -0.002 0.000 0.194 308 K C 0.890 177.375 176.600 -0.192 0.000 1.027 308 K CA 0.707 56.817 56.287 -0.295 0.000 1.075 308 K CB -0.193 32.203 32.500 -0.173 0.000 0.845 308 K HN 1.004 nan 8.250 nan 0.000 0.529 309 S N -0.901 114.679 115.700 -0.199 0.000 2.589 309 S HA 0.038 4.507 4.470 -0.002 0.000 0.265 309 S C 1.078 175.624 174.600 -0.090 0.000 1.342 309 S CA 0.028 58.148 58.200 -0.133 0.000 1.005 309 S CB 1.230 64.342 63.200 -0.146 0.000 0.909 309 S HN 0.358 nan 8.310 nan 0.000 0.555 310 T N -2.811 111.708 114.554 -0.057 0.000 3.000 310 T HA 0.236 4.585 4.350 -0.002 0.000 0.248 310 T C 0.199 174.889 174.700 -0.018 0.000 1.034 310 T CA -0.077 62.005 62.100 -0.030 0.000 1.060 310 T CB -0.389 68.466 68.868 -0.021 0.000 0.983 310 T HN 0.866 nan 8.240 nan 0.000 0.482 311 K N 0.652 121.037 120.400 -0.024 0.000 2.498 311 K HA 0.645 4.963 4.320 -0.002 0.000 0.254 311 K C -1.733 174.858 176.600 -0.015 0.000 0.933 311 K CA -1.078 55.203 56.287 -0.010 0.000 0.806 311 K CB 1.914 34.410 32.500 -0.007 0.000 1.301 311 K HN 0.087 nan 8.250 nan 0.000 0.432 312 L N 2.972 124.198 121.223 0.006 0.000 2.480 312 L HA 0.400 4.739 4.340 -0.002 0.000 0.253 312 L C -0.638 176.253 176.870 0.035 0.000 1.324 312 L CA -0.556 54.292 54.840 0.014 0.000 0.916 312 L CB 1.285 43.363 42.059 0.031 0.000 1.160 312 L HN 0.639 nan 8.230 nan 0.000 0.503 313 R N 2.017 122.529 120.500 0.021 0.000 2.221 313 R HA 0.487 4.826 4.340 -0.002 0.000 0.327 313 R C -0.871 175.446 176.300 0.027 0.000 1.033 313 R CA -0.390 55.725 56.100 0.026 0.000 0.887 313 R CB 0.947 31.257 30.300 0.017 0.000 1.057 313 R HN 0.398 nan 8.270 nan 0.000 0.455 314 L N 3.976 125.220 121.223 0.035 0.000 2.276 314 L HA 0.425 4.764 4.340 -0.002 0.000 0.286 314 L C -0.076 176.814 176.870 0.033 0.000 1.061 314 L CA -0.514 54.346 54.840 0.034 0.000 0.807 314 L CB 1.494 43.577 42.059 0.039 0.000 1.177 314 L HN 0.827 nan 8.230 nan 0.000 0.429 315 A N 2.643 125.480 122.820 0.029 0.000 2.450 315 A HA 0.389 4.708 4.320 -0.002 0.000 0.255 315 A C 0.911 178.519 177.584 0.040 0.000 1.096 315 A CA 0.119 52.177 52.037 0.034 0.000 0.778 315 A CB 0.348 19.362 19.000 0.024 0.000 1.031 315 A HN 0.877 nan 8.150 nan 0.000 0.494 316 T N 0.506 115.097 114.554 0.062 0.000 2.987 316 T HA 0.357 4.706 4.350 -0.002 0.000 0.248 316 T C 1.129 175.870 174.700 0.068 0.000 0.997 316 T CA 0.615 62.747 62.100 0.052 0.000 1.013 316 T CB -0.308 68.587 68.868 0.045 0.000 1.077 316 T HN 0.903 nan 8.240 nan 0.000 0.483 317 G N 2.062 110.945 108.800 0.138 0.000 2.531 317 G HA2 0.666 4.625 3.960 -0.002 0.000 0.253 317 G HA3 0.666 4.625 3.960 -0.002 0.000 0.253 317 G C -0.334 174.627 174.900 0.102 0.000 1.439 317 G CA -0.907 44.305 45.100 0.186 0.000 1.056 317 G HN 0.655 nan 8.290 nan 0.000 0.555 318 L N -2.648 118.638 121.223 0.105 0.000 2.298 318 L HA 0.713 5.051 4.340 -0.002 0.000 0.268 318 L C 0.641 177.518 176.870 0.013 0.000 1.010 318 L CA -1.313 53.542 54.840 0.025 0.000 0.812 318 L CB 1.224 43.271 42.059 -0.019 0.000 1.331 318 L HN 0.424 nan 8.230 nan 0.000 0.450 319 R N 1.349 121.828 120.500 -0.035 0.000 2.538 319 R HA -0.021 4.318 4.340 -0.002 0.000 0.282 319 R C -0.594 175.713 176.300 0.012 0.000 1.009 319 R CA 0.063 56.150 56.100 -0.023 0.000 1.063 319 R CB 0.157 30.429 30.300 -0.047 0.000 0.945 319 R HN 0.749 nan 8.270 nan 0.000 0.414 320 N N 3.582 122.292 118.700 0.017 0.000 2.439 320 N HA 0.158 4.897 4.740 -0.002 0.000 0.249 320 N C -1.528 173.999 175.510 0.029 0.000 1.003 320 N CA -0.436 52.626 53.050 0.019 0.000 0.942 320 N CB 1.415 39.891 38.487 -0.019 0.000 1.115 320 N HN 0.295 nan 8.380 nan 0.000 0.505 321 V N 5.562 125.518 119.914 0.069 0.000 2.266 321 V HA 0.379 4.498 4.120 -0.002 0.000 0.266 321 V C -1.649 174.454 176.094 0.016 0.000 1.036 321 V CA -1.091 61.246 62.300 0.061 0.000 0.828 321 V CB 0.167 32.068 31.823 0.130 0.000 1.081 321 V HN 0.628 nan 8.190 nan 0.000 0.449 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 322 P CB 0.000 31.670 31.700 -0.049 0.000 0.726