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 1bdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 0.000 176.424 176.300 0.207 0.000 1.140 1 M CA 0.000 55.412 55.300 0.187 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 K N 1.271 121.762 120.400 0.151 0.000 2.034 2 K HA -0.254 4.064 4.320 -0.004 0.000 0.214 2 K C 1.202 177.864 176.600 0.104 0.000 1.051 2 K CA 2.682 59.032 56.287 0.106 0.000 0.931 2 K CB 0.177 32.724 32.500 0.079 0.000 0.715 2 K HN 0.666 nan 8.250 nan 0.000 0.446 3 Q N -0.764 119.113 119.800 0.128 0.000 2.124 3 Q HA -0.192 4.146 4.340 -0.004 0.000 0.202 3 Q C 1.882 177.976 176.000 0.156 0.000 0.977 3 Q CA 1.898 57.758 55.803 0.095 0.000 0.850 3 Q CB -0.480 28.244 28.738 -0.022 0.000 0.901 3 Q HN 0.474 nan 8.270 nan 0.000 0.429 4 Y N 0.682 121.036 120.300 0.090 0.000 2.163 4 Y HA -0.109 4.437 4.550 -0.007 0.000 0.288 4 Y C 1.595 177.485 175.900 -0.017 0.000 1.136 4 Y CA 1.227 59.340 58.100 0.021 0.000 1.147 4 Y CB -0.127 38.337 38.460 0.007 0.000 0.987 4 Y HN 0.024 nan 8.280 nan 0.000 0.509 5 L N -0.021 121.155 121.223 -0.078 0.000 2.083 5 L HA -0.202 4.135 4.340 -0.004 0.000 0.209 5 L C 2.282 179.078 176.870 -0.124 0.000 1.083 5 L CA 1.736 56.487 54.840 -0.148 0.000 0.752 5 L CB -0.600 41.447 42.059 -0.020 0.000 0.899 5 L HN 0.258 nan 8.230 nan 0.000 0.433 6 E N 0.091 120.258 120.200 -0.055 0.000 2.110 6 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 6 E C 2.099 178.656 176.600 -0.072 0.000 0.988 6 E CA 1.043 57.422 56.400 -0.035 0.000 0.804 6 E CB -0.140 29.567 29.700 0.013 0.000 0.745 6 E HN 0.264 nan 8.360 nan 0.000 0.458 7 L N 0.580 121.732 121.223 -0.118 0.000 2.056 7 L HA -0.129 4.208 4.340 -0.004 0.000 0.207 7 L C 2.107 178.814 176.870 -0.272 0.000 1.078 7 L CA 1.660 56.348 54.840 -0.253 0.000 0.749 7 L CB -0.309 41.568 42.059 -0.303 0.000 0.901 7 L HN 0.139 nan 8.230 nan 0.000 0.433 8 M N -1.263 118.141 119.600 -0.327 0.000 2.080 8 M HA -0.237 4.240 4.480 -0.004 0.000 0.260 8 M C 2.296 178.490 176.300 -0.177 0.000 1.068 8 M CA 1.666 56.797 55.300 -0.281 0.000 1.109 8 M CB -0.431 31.969 32.600 -0.333 0.000 1.342 8 M HN 0.367 nan 8.290 nan 0.000 0.405 9 Q N 0.314 120.027 119.800 -0.145 0.000 2.096 9 Q HA -0.206 4.132 4.340 -0.004 0.000 0.204 9 Q C 1.908 177.866 176.000 -0.070 0.000 0.982 9 Q CA 1.603 57.353 55.803 -0.089 0.000 0.850 9 Q CB -0.366 28.336 28.738 -0.059 0.000 0.901 9 Q HN 0.492 nan 8.270 nan 0.000 0.422 10 K N -0.083 120.269 120.400 -0.081 0.000 2.057 10 K HA -0.110 4.207 4.320 -0.004 0.000 0.207 10 K C 2.016 178.580 176.600 -0.060 0.000 1.049 10 K CA 1.223 57.474 56.287 -0.060 0.000 0.931 10 K CB 0.149 32.605 32.500 -0.073 0.000 0.714 10 K HN 0.018 nan 8.250 nan 0.000 0.440 11 V N 1.707 121.569 119.914 -0.088 0.000 2.358 11 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 11 V C 2.328 178.398 176.094 -0.040 0.000 1.047 11 V CA 1.449 63.714 62.300 -0.058 0.000 1.035 11 V CB -0.388 31.395 31.823 -0.068 0.000 0.658 11 V HN 0.310 nan 8.190 nan 0.000 0.452 12 L N -0.011 121.180 121.223 -0.055 0.000 1.994 12 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 12 L C 2.432 179.297 176.870 -0.008 0.000 1.071 12 L CA 1.845 56.663 54.840 -0.037 0.000 0.745 12 L CB -0.727 41.295 42.059 -0.061 0.000 0.892 12 L HN 0.350 nan 8.230 nan 0.000 0.431 13 D N -0.523 119.873 120.400 -0.008 0.000 2.183 13 D HA -0.134 4.503 4.640 -0.004 0.000 0.203 13 D C 1.886 178.189 176.300 0.006 0.000 0.969 13 D CA 1.134 55.136 54.000 0.004 0.000 0.842 13 D CB 0.087 40.889 40.800 0.004 0.000 0.957 13 D HN 0.448 nan 8.370 nan 0.000 0.484 14 E N 0.058 120.260 120.200 0.002 0.000 2.465 14 E HA 0.182 4.529 4.350 -0.004 0.000 0.209 14 E C 1.088 177.696 176.600 0.014 0.000 0.951 14 E CA -0.197 56.209 56.400 0.010 0.000 0.997 14 E CB 0.779 30.488 29.700 0.015 0.000 1.025 14 E HN 0.025 nan 8.360 nan 0.000 0.500 15 G N 1.462 110.267 108.800 0.009 0.000 2.353 15 G HA2 0.065 4.022 3.960 -0.004 0.000 0.239 15 G HA3 0.065 4.022 3.960 -0.004 0.000 0.239 15 G C -0.051 174.856 174.900 0.010 0.000 1.295 15 G CA 0.033 45.141 45.100 0.014 0.000 0.884 15 G HN -0.101 nan 8.290 nan 0.000 0.537 16 T N 2.002 116.563 114.554 0.012 0.000 2.909 16 T HA 0.230 4.578 4.350 -0.004 0.000 0.286 16 T C 0.531 175.225 174.700 -0.010 0.000 1.002 16 T CA -0.202 61.900 62.100 0.002 0.000 1.074 16 T CB 1.076 69.945 68.868 0.003 0.000 0.984 16 T HN 0.526 nan 8.240 nan 0.000 0.495 17 Q N 2.309 122.101 119.800 -0.014 0.000 2.263 17 Q HA 0.195 4.532 4.340 -0.004 0.000 0.270 17 Q C -0.178 175.801 176.000 -0.035 0.000 1.104 17 Q CA 0.533 56.321 55.803 -0.025 0.000 0.909 17 Q CB 0.413 29.140 28.738 -0.017 0.000 1.214 17 Q HN 0.332 nan 8.270 nan 0.000 0.400 18 K N 2.656 123.023 120.400 -0.055 0.000 2.371 18 K HA 0.358 4.675 4.320 -0.004 0.000 0.251 18 K C -1.082 175.467 176.600 -0.085 0.000 0.934 18 K CA -0.745 55.502 56.287 -0.066 0.000 0.798 18 K CB 1.250 33.705 32.500 -0.076 0.000 1.204 18 K HN 0.372 nan 8.250 nan 0.000 0.427 19 N N 1.590 120.252 118.700 -0.063 0.000 2.492 19 N HA 0.110 4.848 4.740 -0.004 0.000 0.289 19 N C -1.225 174.251 175.510 -0.057 0.000 1.133 19 N CA -0.444 52.575 53.050 -0.052 0.000 0.961 19 N CB 1.122 39.597 38.487 -0.020 0.000 1.186 19 N HN 0.609 nan 8.380 nan 0.000 0.493 20 D N 0.546 120.928 120.400 -0.031 0.000 2.388 20 D HA 0.127 4.765 4.640 -0.004 0.000 0.254 20 D C -0.559 175.772 176.300 0.051 0.000 1.111 20 D CA -0.446 53.561 54.000 0.012 0.000 0.993 20 D CB 0.904 41.766 40.800 0.104 0.000 1.118 20 D HN 0.334 nan 8.370 nan 0.000 0.502 21 R N 1.049 121.594 120.500 0.075 0.000 3.236 21 R HA -0.020 4.317 4.340 -0.004 0.000 0.350 21 R C 0.249 176.587 176.300 0.063 0.000 0.770 21 R CA 0.683 56.826 56.100 0.073 0.000 1.049 21 R CB -1.086 29.273 30.300 0.099 0.000 0.909 21 R HN 0.540 nan 8.270 nan 0.000 0.381 22 T N -0.361 114.220 114.554 0.045 0.000 3.935 22 T HA -0.252 4.095 4.350 -0.004 0.000 0.346 22 T C 0.729 175.450 174.700 0.036 0.000 0.758 22 T CA 1.071 63.193 62.100 0.035 0.000 1.874 22 T CB -1.010 67.879 68.868 0.034 0.000 1.875 22 T HN 0.916 nan 8.240 nan 0.000 0.802 23 G N -0.269 108.558 108.800 0.045 0.000 3.433 23 G HA2 0.534 4.492 3.960 -0.004 0.000 0.173 23 G HA3 0.534 4.492 3.960 -0.004 0.000 0.173 23 G C -0.309 174.625 174.900 0.057 0.000 1.196 23 G CA 0.023 45.151 45.100 0.048 0.000 1.062 23 G HN 0.397 nan 8.290 nan 0.000 0.699 24 T N 1.139 115.750 114.554 0.096 0.000 2.926 24 T HA 0.468 4.815 4.350 -0.004 0.000 0.307 24 T C 0.778 175.532 174.700 0.089 0.000 1.059 24 T CA 0.496 62.669 62.100 0.121 0.000 1.122 24 T CB 1.029 70.032 68.868 0.225 0.000 0.972 24 T HN 0.726 nan 8.240 nan 0.000 0.545 25 G N 1.560 110.385 108.800 0.042 0.000 2.467 25 G HA2 0.516 4.474 3.960 -0.004 0.000 0.257 25 G HA3 0.516 4.474 3.960 -0.004 0.000 0.257 25 G C 0.007 174.856 174.900 -0.083 0.000 1.227 25 G CA -0.569 44.519 45.100 -0.019 0.000 0.835 25 G HN 0.892 nan 8.290 nan 0.000 0.556 26 T N -0.929 113.532 114.554 -0.155 0.000 2.906 26 T HA 0.595 4.943 4.350 -0.004 0.000 0.295 26 T C -0.384 174.243 174.700 -0.122 0.000 1.061 26 T CA -0.885 61.073 62.100 -0.237 0.000 1.000 26 T CB 1.567 70.160 68.868 -0.457 0.000 1.103 26 T HN 0.316 nan 8.240 nan 0.000 0.486 27 L N 2.466 123.639 121.223 -0.083 0.000 2.265 27 L HA 0.583 4.920 4.340 -0.004 0.000 0.288 27 L C 0.332 177.199 176.870 -0.004 0.000 1.058 27 L CA -0.490 54.330 54.840 -0.033 0.000 0.809 27 L CB 1.409 43.457 42.059 -0.018 0.000 1.179 27 L HN 0.835 nan 8.230 nan 0.000 0.429 28 S N 5.011 120.717 115.700 0.010 0.000 2.532 28 S HA 0.741 5.209 4.470 -0.004 0.000 0.299 28 S C -0.595 174.051 174.600 0.076 0.000 1.105 28 S CA -0.689 57.546 58.200 0.058 0.000 1.018 28 S CB 1.080 64.297 63.200 0.028 0.000 1.021 28 S HN 0.475 nan 8.310 nan 0.000 0.483 29 I N 1.262 121.899 120.570 0.112 0.000 2.740 29 I HA 0.768 4.936 4.170 -0.004 0.000 0.303 29 I C -1.452 174.805 176.117 0.233 0.000 1.044 29 I CA -1.068 60.310 61.300 0.131 0.000 1.064 29 I CB 1.759 39.807 38.000 0.080 0.000 1.249 29 I HN 0.554 nan 8.210 nan 0.000 0.433 30 F N 3.668 123.646 119.950 0.047 0.000 2.467 30 F HA 0.765 5.290 4.527 -0.004 0.000 0.336 30 F C 0.381 176.208 175.800 0.046 0.000 1.123 30 F CA -0.299 57.728 58.000 0.046 0.000 0.964 30 F CB 1.397 40.416 39.000 0.032 0.000 1.136 30 F HN 0.947 nan 8.300 nan 0.000 0.447 31 G N 4.119 112.586 108.800 -0.555 0.000 3.292 31 G HA2 0.021 3.979 3.960 -0.004 0.000 0.636 31 G HA3 0.021 3.979 3.960 -0.004 0.000 0.636 31 G C -1.657 173.176 174.900 -0.113 0.000 1.069 31 G CA -0.330 44.495 45.100 -0.458 0.000 0.890 31 G HN 1.247 nan 8.290 nan 0.000 0.427 32 H N 0.676 119.616 119.070 -0.217 0.000 2.974 32 H HA 0.753 5.306 4.556 -0.005 0.000 0.366 32 H C -0.643 174.626 175.328 -0.098 0.000 1.155 32 H CA -0.455 55.551 56.048 -0.070 0.000 1.186 32 H CB 2.050 31.874 29.762 0.104 0.000 1.799 32 H HN 0.651 nan 8.280 nan 0.000 0.541 33 Q N 4.545 124.048 119.800 -0.495 0.000 2.323 33 Q HA 0.546 4.883 4.340 -0.004 0.000 0.271 33 Q C -1.550 174.273 176.000 -0.295 0.000 1.048 33 Q CA -0.914 54.705 55.803 -0.307 0.000 0.792 33 Q CB 1.663 30.231 28.738 -0.282 0.000 1.280 33 Q HN 0.682 nan 8.270 nan 0.000 0.441 34 M N 2.395 121.944 119.600 -0.086 0.000 2.530 34 M HA 0.570 5.047 4.480 -0.004 0.000 0.307 34 M C -0.862 175.214 176.300 -0.373 0.000 1.161 34 M CA -0.785 54.388 55.300 -0.212 0.000 0.903 34 M CB 2.738 35.254 32.600 -0.140 0.000 1.711 34 M HN 0.442 nan 8.290 nan 0.000 0.451 35 R N 1.565 121.749 120.500 -0.526 0.000 2.534 35 R HA 0.676 5.013 4.340 -0.004 0.000 0.301 35 R C -2.074 173.839 176.300 -0.645 0.000 0.961 35 R CA -0.362 55.472 56.100 -0.444 0.000 0.871 35 R CB 1.284 31.436 30.300 -0.246 0.000 1.170 35 R HN 0.595 nan 8.270 nan 0.000 0.446 36 F N 2.941 122.904 119.950 0.021 0.000 2.427 36 F HA 0.285 4.809 4.527 -0.006 0.000 0.348 36 F C 0.362 176.205 175.800 0.071 0.000 1.125 36 F CA -1.007 57.030 58.000 0.062 0.000 0.989 36 F CB 1.435 40.503 39.000 0.113 0.000 1.165 36 F HN 0.395 nan 8.300 nan 0.000 0.442 37 N N 4.167 122.975 118.700 0.180 0.000 2.401 37 N HA 0.153 4.890 4.740 -0.004 0.000 0.255 37 N C 0.639 176.248 175.510 0.165 0.000 1.110 37 N CA 0.060 53.194 53.050 0.140 0.000 0.949 37 N CB 0.732 39.271 38.487 0.088 0.000 1.110 37 N HN 0.731 nan 8.380 nan 0.000 0.490 38 L N 2.278 123.597 121.223 0.161 0.000 2.456 38 L HA -0.078 4.260 4.340 -0.004 0.000 0.224 38 L C 1.875 178.839 176.870 0.156 0.000 1.148 38 L CA 0.521 55.458 54.840 0.161 0.000 0.825 38 L CB -0.133 41.984 42.059 0.097 0.000 0.937 38 L HN 0.555 nan 8.230 nan 0.000 0.450 39 Q N 0.203 120.074 119.800 0.117 0.000 2.230 39 Q HA -0.158 4.179 4.340 -0.004 0.000 0.202 39 Q C 1.295 177.361 176.000 0.110 0.000 0.963 39 Q CA 1.118 56.986 55.803 0.107 0.000 0.866 39 Q CB 0.153 28.939 28.738 0.080 0.000 0.931 39 Q HN 0.390 nan 8.270 nan 0.000 0.452 40 D N -0.603 119.865 120.400 0.112 0.000 2.363 40 D HA 0.178 4.815 4.640 -0.004 0.000 0.226 40 D C 0.369 176.739 176.300 0.116 0.000 1.020 40 D CA 1.050 55.113 54.000 0.105 0.000 0.892 40 D CB 0.325 41.186 40.800 0.101 0.000 0.900 40 D HN 0.295 nan 8.370 nan 0.000 0.531 41 G N 0.137 109.021 108.800 0.141 0.000 2.334 41 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.566 41 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.566 41 G C -1.446 173.561 174.900 0.177 0.000 1.413 41 G CA -1.204 43.987 45.100 0.151 0.000 0.993 41 G HN 0.030 nan 8.290 nan 0.000 0.642 42 F N 3.404 123.354 119.950 0.000 0.000 2.472 42 F HA 0.521 5.045 4.527 -0.007 0.000 0.364 42 F C -1.129 174.606 175.800 -0.108 0.000 1.090 42 F CA -1.933 56.027 58.000 -0.066 0.000 1.188 42 F CB 1.280 40.178 39.000 -0.169 0.000 1.105 42 F HN 0.203 nan 8.300 nan 0.000 0.536 43 P HA 0.020 nan 4.420 nan 0.000 0.235 43 P C -0.881 176.042 177.300 -0.627 0.000 1.765 43 P CA 0.056 62.810 63.100 -0.578 0.000 1.034 43 P CB 0.141 31.365 31.700 -0.793 0.000 1.984 44 L N 3.676 124.693 121.223 -0.343 0.000 2.280 44 L HA 0.278 4.615 4.340 -0.004 0.000 0.287 44 L C -0.057 176.730 176.870 -0.139 0.000 1.023 44 L CA -0.942 53.743 54.840 -0.258 0.000 0.819 44 L CB 1.698 43.633 42.059 -0.207 0.000 1.212 44 L HN -0.072 nan 8.230 nan 0.000 0.420 45 V N 5.352 125.143 119.914 -0.205 0.000 2.584 45 V HA 0.021 4.138 4.120 -0.004 0.000 0.303 45 V C 1.325 177.481 176.094 0.103 0.000 1.035 45 V CA 1.350 63.571 62.300 -0.132 0.000 1.172 45 V CB 0.767 32.361 31.823 -0.383 0.000 0.896 45 V HN 1.078 nan 8.190 nan 0.000 0.486 46 T N 1.204 115.844 114.554 0.143 0.000 3.014 46 T HA -0.047 4.300 4.350 -0.004 0.000 0.250 46 T C 1.386 176.200 174.700 0.190 0.000 1.060 46 T CA 0.665 62.870 62.100 0.174 0.000 1.040 46 T CB -0.363 68.597 68.868 0.153 0.000 0.971 46 T HN 0.934 nan 8.240 nan 0.000 0.497 47 T N 0.482 115.129 114.554 0.155 0.000 3.163 47 T HA 0.146 4.493 4.350 -0.004 0.000 0.260 47 T C 0.415 175.143 174.700 0.046 0.000 1.156 47 T CA 0.035 62.185 62.100 0.084 0.000 1.072 47 T CB -0.699 68.174 68.868 0.008 0.000 0.937 47 T HN 0.831 nan 8.240 nan 0.000 0.528 48 K N -0.098 120.336 120.400 0.058 0.000 2.557 48 K HA 0.446 4.763 4.320 -0.004 0.000 0.261 48 K C -1.094 175.509 176.600 0.005 0.000 0.932 48 K CA -1.166 55.140 56.287 0.031 0.000 0.829 48 K CB 1.578 34.073 32.500 -0.008 0.000 1.358 48 K HN -0.009 nan 8.250 nan 0.000 0.430 49 R N 2.264 122.751 120.500 -0.022 0.000 2.421 49 R HA 0.196 4.533 4.340 -0.004 0.000 0.305 49 R C -1.193 175.023 176.300 -0.140 0.000 1.039 49 R CA -0.107 55.952 56.100 -0.069 0.000 1.003 49 R CB 0.223 30.457 30.300 -0.111 0.000 0.959 49 R HN 0.703 nan 8.270 nan 0.000 0.427 50 C N 4.873 124.133 119.300 -0.067 0.000 2.379 50 C HA 0.375 4.832 4.460 -0.004 0.000 0.323 50 C C -0.620 174.240 174.990 -0.217 0.000 1.262 50 C CA -0.879 58.050 59.018 -0.148 0.000 1.581 50 C CB 0.844 28.532 27.740 -0.087 0.000 2.221 50 C HN 0.766 nan 8.230 nan 0.000 0.497 51 H N 3.348 122.456 119.070 0.063 0.000 2.761 51 H HA 0.144 4.698 4.556 -0.004 0.000 0.284 51 H C 0.687 176.003 175.328 -0.020 0.000 1.105 51 H CA -0.096 55.978 56.048 0.043 0.000 1.352 51 H CB 0.974 30.776 29.762 0.067 0.000 1.423 51 H HN 0.625 nan 8.280 nan 0.000 0.464 52 L N 4.426 125.671 121.223 0.036 0.000 2.291 52 L HA -0.124 4.214 4.340 -0.004 0.000 0.214 52 L C 2.596 179.445 176.870 -0.034 0.000 1.120 52 L CA 1.003 55.783 54.840 -0.100 0.000 0.799 52 L CB -0.138 41.805 42.059 -0.194 0.000 0.925 52 L HN 0.544 nan 8.230 nan 0.000 0.446 53 R N -1.960 118.607 120.500 0.113 0.000 2.105 53 R HA -0.117 4.220 4.340 -0.004 0.000 0.239 53 R C 2.046 178.478 176.300 0.219 0.000 1.135 53 R CA 1.706 57.957 56.100 0.252 0.000 0.967 53 R CB -1.030 29.425 30.300 0.259 0.000 0.861 53 R HN 0.170 nan 8.270 nan 0.000 0.442 54 S N 0.910 116.709 115.700 0.164 0.000 2.402 54 S HA 0.029 4.497 4.470 -0.004 0.000 0.229 54 S C 1.904 176.578 174.600 0.123 0.000 1.021 54 S CA 1.107 59.422 58.200 0.192 0.000 0.974 54 S CB -0.187 63.156 63.200 0.239 0.000 0.800 54 S HN 0.259 nan 8.310 nan 0.000 0.484 55 I N 1.192 121.686 120.570 -0.128 0.000 2.179 55 I HA -0.197 3.971 4.170 -0.004 0.000 0.242 55 I C 2.016 177.996 176.117 -0.228 0.000 1.088 55 I CA 1.236 62.278 61.300 -0.430 0.000 1.357 55 I CB -0.405 37.172 38.000 -0.705 0.000 1.051 55 I HN 0.259 nan 8.210 nan 0.000 0.409 56 I N -0.088 120.366 120.570 -0.193 0.000 2.142 56 I HA -0.336 3.832 4.170 -0.004 0.000 0.240 56 I C 2.706 178.827 176.117 0.006 0.000 1.078 56 I CA 1.402 62.569 61.300 -0.222 0.000 1.343 56 I CB -0.745 37.078 38.000 -0.295 0.000 1.046 56 I HN 0.298 nan 8.210 nan 0.000 0.405 57 H N 0.457 119.646 119.070 0.199 0.000 2.319 57 H HA -0.218 4.336 4.556 -0.004 0.000 0.299 57 H C 2.130 177.612 175.328 0.256 0.000 1.092 57 H CA 1.775 57.995 56.048 0.286 0.000 1.302 57 H CB -0.322 29.535 29.762 0.159 0.000 1.373 57 H HN 0.436 nan 8.280 nan 0.000 0.497 58 E N 0.273 120.615 120.200 0.237 0.000 2.110 58 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 58 E C 2.245 178.729 176.600 -0.194 0.000 0.988 58 E CA 0.699 57.152 56.400 0.089 0.000 0.804 58 E CB -0.034 29.738 29.700 0.121 0.000 0.745 58 E HN 0.177 nan 8.360 nan 0.000 0.458 59 L N 0.852 122.009 121.223 -0.110 0.000 2.056 59 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 59 L C 2.195 179.133 176.870 0.114 0.000 1.078 59 L CA 1.435 56.258 54.840 -0.029 0.000 0.749 59 L CB -0.335 41.686 42.059 -0.064 0.000 0.901 59 L HN 0.191 nan 8.230 nan 0.000 0.433 60 L N -2.058 119.248 121.223 0.139 0.000 2.131 60 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 60 L C 2.365 179.301 176.870 0.110 0.000 1.092 60 L CA 1.402 56.352 54.840 0.182 0.000 0.759 60 L CB -0.814 41.394 42.059 0.247 0.000 0.903 60 L HN 0.523 nan 8.230 nan 0.000 0.435 61 W N 0.824 122.044 121.300 -0.133 0.000 2.379 61 W HA -0.197 4.461 4.660 -0.005 0.000 0.307 61 W C 2.244 178.738 176.519 -0.041 0.000 1.200 61 W CA 1.100 58.317 57.345 -0.214 0.000 1.297 61 W CB -0.375 29.030 29.460 -0.091 0.000 1.140 61 W HN -0.025 nan 8.180 nan 0.000 0.507 62 F N 0.687 120.518 119.950 -0.199 0.000 2.095 62 F HA -0.207 4.317 4.527 -0.004 0.000 0.298 62 F C 2.329 178.064 175.800 -0.107 0.000 1.104 62 F CA 1.368 59.106 58.000 -0.436 0.000 1.232 62 F CB -1.559 37.094 39.000 -0.579 0.000 0.987 62 F HN -0.124 nan 8.300 nan 0.000 0.475 63 L N -0.595 120.839 121.223 0.351 0.000 2.265 63 L HA -0.193 4.145 4.340 -0.004 0.000 0.215 63 L C 2.056 179.074 176.870 0.248 0.000 1.117 63 L CA 0.778 55.887 54.840 0.448 0.000 0.782 63 L CB -0.512 41.842 42.059 0.491 0.000 0.914 63 L HN 0.110 nan 8.230 nan 0.000 0.441 64 Q N -0.173 119.666 119.800 0.065 0.000 2.451 64 Q HA 0.097 4.434 4.340 -0.004 0.000 0.206 64 Q C 1.573 177.497 176.000 -0.126 0.000 0.947 64 Q CA 0.750 56.516 55.803 -0.062 0.000 0.937 64 Q CB 0.042 28.729 28.738 -0.084 0.000 1.025 64 Q HN 0.489 nan 8.270 nan 0.000 0.511 65 G N 1.131 109.857 108.800 -0.123 0.000 2.147 65 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.244 65 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.244 65 G C -0.389 174.371 174.900 -0.233 0.000 1.005 65 G CA 0.232 45.244 45.100 -0.147 0.000 0.713 65 G HN 0.314 nan 8.290 nan 0.000 0.515 66 D N -0.421 119.758 120.400 -0.368 0.000 2.277 66 D HA 0.621 5.259 4.640 -0.004 0.000 0.249 66 D C 1.139 177.063 176.300 -0.627 0.000 1.134 66 D CA 0.346 54.114 54.000 -0.385 0.000 0.863 66 D CB 1.178 41.797 40.800 -0.301 0.000 1.143 66 D HN -0.030 nan 8.370 nan 0.000 0.458 67 T N 2.601 117.017 114.554 -0.230 0.000 3.010 67 T HA 0.074 4.422 4.350 -0.004 0.000 0.257 67 T C 0.447 175.234 174.700 0.145 0.000 1.020 67 T CA -0.292 61.725 62.100 -0.139 0.000 0.938 67 T CB 0.040 68.816 68.868 -0.153 0.000 1.049 67 T HN 0.331 nan 8.240 nan 0.000 0.522 68 N N 1.082 119.922 118.700 0.232 0.000 2.473 68 N HA 0.210 4.948 4.740 -0.004 0.000 0.291 68 N C 0.748 176.436 175.510 0.298 0.000 1.083 68 N CA -0.172 53.012 53.050 0.223 0.000 0.951 68 N CB 1.320 39.889 38.487 0.136 0.000 1.164 68 N HN -0.026 nan 8.380 nan 0.000 0.480 69 I N 3.557 124.164 120.570 0.061 0.000 2.700 69 I HA -0.160 4.007 4.170 -0.004 0.000 0.261 69 I C 2.235 178.180 176.117 -0.287 0.000 1.219 69 I CA 0.766 61.923 61.300 -0.238 0.000 1.463 69 I CB -0.328 37.478 38.000 -0.323 0.000 1.092 69 I HN 0.752 nan 8.210 nan 0.000 0.452 70 A N 0.098 122.881 122.820 -0.062 0.000 1.915 70 A HA -0.369 3.948 4.320 -0.004 0.000 0.220 70 A C 2.351 179.935 177.584 0.000 0.000 1.198 70 A CA 2.450 54.494 52.037 0.011 0.000 0.647 70 A CB -1.417 17.630 19.000 0.078 0.000 0.825 70 A HN 0.597 nan 8.150 nan 0.000 0.456 71 Y N 0.496 120.766 120.300 -0.050 0.000 2.181 71 Y HA -0.165 4.382 4.550 -0.005 0.000 0.288 71 Y C 1.952 177.739 175.900 -0.189 0.000 1.146 71 Y CA 1.923 59.990 58.100 -0.054 0.000 1.164 71 Y CB -0.290 38.221 38.460 0.084 0.000 0.982 71 Y HN 0.236 nan 8.280 nan 0.000 0.515 72 L N -0.933 120.013 121.223 -0.463 0.000 2.056 72 L HA -0.240 4.097 4.340 -0.004 0.000 0.207 72 L C 2.406 179.076 176.870 -0.333 0.000 1.078 72 L CA 1.709 56.228 54.840 -0.536 0.000 0.749 72 L CB -0.865 40.852 42.059 -0.571 0.000 0.901 72 L HN 0.359 nan 8.230 nan 0.000 0.433 73 H N -0.048 118.846 119.070 -0.293 0.000 2.387 73 H HA -0.154 4.399 4.556 -0.005 0.000 0.299 73 H C 2.069 177.255 175.328 -0.237 0.000 1.090 73 H CA 1.019 56.938 56.048 -0.214 0.000 1.332 73 H CB 0.246 29.931 29.762 -0.128 0.000 1.386 73 H HN 0.400 nan 8.280 nan 0.000 0.516 74 E N 0.353 120.465 120.200 -0.148 0.000 2.267 74 E HA -0.120 4.228 4.350 -0.004 0.000 0.197 74 E C 1.040 177.471 176.600 -0.283 0.000 0.998 74 E CA 0.667 56.952 56.400 -0.191 0.000 0.830 74 E CB 0.136 29.727 29.700 -0.182 0.000 0.751 74 E HN 0.475 nan 8.360 nan 0.000 0.491 75 N N 0.625 119.064 118.700 -0.435 0.000 2.203 75 N HA 0.002 4.740 4.740 -0.004 0.000 0.207 75 N C -0.331 174.956 175.510 -0.373 0.000 1.130 75 N CA 0.010 52.749 53.050 -0.518 0.000 0.861 75 N CB 0.529 38.411 38.487 -1.009 0.000 1.005 75 N HN 0.055 nan 8.380 nan 0.000 0.507 76 N N 0.514 119.066 118.700 -0.247 0.000 2.714 76 N HA -0.173 4.564 4.740 -0.004 0.000 0.252 76 N C -1.428 174.011 175.510 -0.120 0.000 1.014 76 N CA 0.243 53.199 53.050 -0.157 0.000 0.735 76 N CB -0.890 37.509 38.487 -0.146 0.000 0.924 76 N HN -0.078 nan 8.380 nan 0.000 0.540 77 V N 0.796 120.634 119.914 -0.126 0.000 2.328 77 V HA 0.284 4.401 4.120 -0.004 0.000 0.278 77 V C 1.103 177.201 176.094 0.007 0.000 1.021 77 V CA -0.082 62.175 62.300 -0.073 0.000 0.838 77 V CB 1.459 33.200 31.823 -0.137 0.000 0.999 77 V HN 0.362 nan 8.190 nan 0.000 0.447 78 T N 4.709 119.284 114.554 0.035 0.000 3.129 78 T HA 0.202 4.549 4.350 -0.004 0.000 0.267 78 T C 1.575 176.301 174.700 0.044 0.000 1.018 78 T CA 0.062 62.209 62.100 0.078 0.000 0.903 78 T CB -0.191 68.705 68.868 0.047 0.000 1.067 78 T HN 0.688 nan 8.240 nan 0.000 0.549 79 I N -2.688 117.889 120.570 0.012 0.000 2.756 79 I HA 0.076 4.244 4.170 -0.004 0.000 0.262 79 I C 1.405 177.414 176.117 -0.179 0.000 1.225 79 I CA 1.033 62.275 61.300 -0.097 0.000 1.472 79 I CB -0.277 37.637 38.000 -0.143 0.000 1.094 79 I HN 0.247 nan 8.210 nan 0.000 0.454 80 W N 1.486 122.805 121.300 0.032 0.000 3.220 80 W HA 0.189 4.847 4.660 -0.004 0.000 0.328 80 W C 1.517 178.108 176.519 0.120 0.000 1.205 80 W CA -0.341 57.091 57.345 0.145 0.000 1.773 80 W CB 0.045 29.541 29.460 0.060 0.000 1.086 80 W HN 0.055 nan 8.180 nan 0.000 0.622 81 D N 0.688 121.206 120.400 0.197 0.000 2.133 81 D HA -0.291 4.347 4.640 -0.004 0.000 0.195 81 D C 1.834 178.174 176.300 0.065 0.000 0.997 81 D CA 1.749 55.830 54.000 0.135 0.000 0.840 81 D CB -0.302 40.566 40.800 0.112 0.000 0.947 81 D HN 0.296 nan 8.370 nan 0.000 0.452 82 E N -1.058 119.099 120.200 -0.071 0.000 2.171 82 E HA -0.203 4.144 4.350 -0.004 0.000 0.197 82 E C 1.316 177.699 176.600 -0.361 0.000 0.997 82 E CA 1.141 57.348 56.400 -0.322 0.000 0.810 82 E CB -0.073 29.280 29.700 -0.578 0.000 0.738 82 E HN 0.502 nan 8.360 nan 0.000 0.467 83 W N 0.221 121.612 121.300 0.151 0.000 2.808 83 W HA 0.402 5.059 4.660 -0.005 0.000 0.266 83 W C 0.853 177.475 176.519 0.172 0.000 1.247 83 W CA -0.168 57.290 57.345 0.189 0.000 1.440 83 W CB 0.124 29.778 29.460 0.323 0.000 1.040 83 W HN -0.056 nan 8.180 nan 0.000 0.606 84 A N 2.605 125.646 122.820 0.369 0.000 2.540 84 A HA 0.115 4.432 4.320 -0.004 0.000 0.239 84 A C 0.428 178.109 177.584 0.161 0.000 1.061 84 A CA 0.239 52.420 52.037 0.240 0.000 0.758 84 A CB -0.222 18.886 19.000 0.179 0.000 0.991 84 A HN 0.279 nan 8.150 nan 0.000 0.502 85 D N 1.622 122.100 120.400 0.131 0.000 2.398 85 D HA 0.098 4.735 4.640 -0.004 0.000 0.264 85 D C 0.701 177.047 176.300 0.077 0.000 1.263 85 D CA 0.039 54.095 54.000 0.093 0.000 1.037 85 D CB 0.020 40.867 40.800 0.078 0.000 1.101 85 D HN 0.499 nan 8.370 nan 0.000 0.551 86 E N -0.610 119.626 120.200 0.059 0.000 2.130 86 E HA -0.216 4.132 4.350 -0.004 0.000 0.196 86 E C 1.131 177.762 176.600 0.052 0.000 0.998 86 E CA 1.812 58.242 56.400 0.050 0.000 0.806 86 E CB -0.678 29.045 29.700 0.038 0.000 0.738 86 E HN 0.572 nan 8.360 nan 0.000 0.459 87 N N -0.609 118.122 118.700 0.052 0.000 2.322 87 N HA 0.212 4.949 4.740 -0.004 0.000 0.194 87 N C 0.665 176.211 175.510 0.059 0.000 1.126 87 N CA 0.450 53.531 53.050 0.050 0.000 0.845 87 N CB 1.005 39.517 38.487 0.041 0.000 0.976 87 N HN 0.258 nan 8.380 nan 0.000 0.475 88 G N 0.344 109.185 108.800 0.068 0.000 2.159 88 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.256 88 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.256 88 G C -0.804 174.142 174.900 0.076 0.000 0.977 88 G CA -0.174 44.962 45.100 0.061 0.000 0.652 88 G HN 0.333 nan 8.290 nan 0.000 0.531 89 D N -0.048 120.399 120.400 0.079 0.000 2.256 89 D HA 0.452 5.089 4.640 -0.004 0.000 0.250 89 D C 1.331 177.690 176.300 0.097 0.000 1.093 89 D CA -0.285 53.761 54.000 0.077 0.000 0.882 89 D CB 1.486 42.316 40.800 0.049 0.000 1.185 89 D HN 0.158 nan 8.370 nan 0.000 0.437 90 L N 1.336 122.612 121.223 0.088 0.000 2.640 90 L HA 0.229 4.566 4.340 -0.004 0.000 0.230 90 L C 1.324 178.200 176.870 0.011 0.000 1.123 90 L CA 0.042 54.935 54.840 0.089 0.000 0.900 90 L CB -0.091 42.013 42.059 0.075 0.000 1.146 90 L HN 0.667 nan 8.230 nan 0.000 0.484 91 G N 1.369 110.159 108.800 -0.016 0.000 2.725 91 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.220 91 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.220 91 G C -2.472 172.359 174.900 -0.115 0.000 1.357 91 G CA -0.420 44.644 45.100 -0.060 0.000 0.866 91 G HN 0.040 nan 8.290 nan 0.000 0.548 92 P HA 0.321 nan 4.420 nan 0.000 0.225 92 P C 1.017 178.164 177.300 -0.255 0.000 1.768 92 P CA 0.500 63.488 63.100 -0.186 0.000 0.943 92 P CB -0.367 31.225 31.700 -0.181 0.000 1.936 93 V N -1.538 118.204 119.914 -0.287 0.000 3.751 93 V HA 0.027 4.145 4.120 -0.004 0.000 0.274 93 V C 1.613 177.434 176.094 -0.454 0.000 0.960 93 V CA -0.181 61.867 62.300 -0.420 0.000 0.960 93 V CB -1.187 30.397 31.823 -0.399 0.000 1.244 93 V HN 0.073 nan 8.190 nan 0.000 0.417 94 Y N 1.413 121.420 120.300 -0.489 0.000 1.949 94 Y HA -0.298 4.250 4.550 -0.004 0.000 0.232 94 Y C 2.765 178.151 175.900 -0.857 0.000 1.205 94 Y CA 2.965 60.572 58.100 -0.821 0.000 1.037 94 Y CB -1.770 35.739 38.460 -1.584 0.000 0.849 94 Y HN 0.753 nan 8.280 nan 0.000 0.517 95 G N -1.010 107.403 108.800 -0.644 0.000 2.442 95 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.219 95 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.219 95 G C 1.599 176.413 174.900 -0.143 0.000 1.141 95 G CA 1.343 46.210 45.100 -0.388 0.000 0.763 95 G HN 0.360 nan 8.290 nan 0.000 0.554 96 K N 0.361 120.649 120.400 -0.187 0.000 2.057 96 K HA -0.075 4.243 4.320 -0.004 0.000 0.207 96 K C 2.517 179.130 176.600 0.022 0.000 1.049 96 K CA 1.361 57.593 56.287 -0.091 0.000 0.931 96 K CB -0.258 32.157 32.500 -0.140 0.000 0.714 96 K HN 0.217 nan 8.250 nan 0.000 0.440 97 Q N -0.703 119.117 119.800 0.033 0.000 2.119 97 Q HA -0.113 4.225 4.340 -0.004 0.000 0.201 97 Q C 1.991 178.255 176.000 0.440 0.000 0.972 97 Q CA 1.203 57.138 55.803 0.220 0.000 0.847 97 Q CB -0.449 28.419 28.738 0.217 0.000 0.903 97 Q HN 0.421 nan 8.270 nan 0.000 0.433 98 W N 1.353 122.731 121.300 0.129 0.000 2.358 98 W HA -0.092 4.565 4.660 -0.005 0.000 0.303 98 W C 2.054 178.652 176.519 0.133 0.000 1.208 98 W CA 0.804 58.239 57.345 0.150 0.000 1.274 98 W CB -0.225 29.331 29.460 0.161 0.000 1.138 98 W HN 0.136 nan 8.180 nan 0.000 0.515 99 R N -1.361 119.331 120.500 0.320 0.000 2.254 99 R HA 0.335 4.673 4.340 -0.004 0.000 0.193 99 R C 0.451 176.835 176.300 0.139 0.000 0.929 99 R CA 0.905 57.112 56.100 0.178 0.000 1.038 99 R CB -0.189 30.150 30.300 0.066 0.000 1.009 99 R HN -0.004 nan 8.270 nan 0.000 0.512 100 A N 0.484 123.409 122.820 0.175 0.000 3.448 100 A HA 0.129 4.446 4.320 -0.004 0.000 0.232 100 A C -1.051 176.719 177.584 0.310 0.000 1.018 100 A CA -0.666 51.503 52.037 0.219 0.000 0.996 100 A CB -0.148 18.908 19.000 0.094 0.000 1.283 100 A HN 0.309 nan 8.150 nan 0.000 0.586 101 W N 3.804 125.163 121.300 0.099 0.000 2.417 101 W HA 0.220 4.878 4.660 -0.005 0.000 0.332 101 W C -2.861 173.648 176.519 -0.016 0.000 1.413 101 W CA -1.068 56.305 57.345 0.047 0.000 1.299 101 W CB 0.757 30.234 29.460 0.028 0.000 1.304 101 W HN 0.331 nan 8.180 nan 0.000 0.565 102 P HA 0.079 nan 4.420 nan 0.000 0.287 102 P C -0.087 177.153 177.300 -0.100 0.000 1.281 102 P CA 0.073 63.014 63.100 -0.264 0.000 0.781 102 P CB 1.431 32.984 31.700 -0.245 0.000 0.903 103 T N 0.868 115.390 114.554 -0.053 0.000 2.902 103 T HA 0.371 4.718 4.350 -0.004 0.000 0.280 103 T C -1.580 173.110 174.700 -0.015 0.000 0.992 103 T CA -1.834 60.298 62.100 0.054 0.000 1.015 103 T CB 0.055 68.955 68.868 0.053 0.000 1.044 103 T HN 0.131 nan 8.240 nan 0.000 0.520 104 P HA -0.027 nan 4.420 nan 0.000 0.219 104 P C 0.848 178.140 177.300 -0.012 0.000 1.146 104 P CA 0.889 63.987 63.100 -0.003 0.000 0.808 104 P CB -0.030 31.679 31.700 0.014 0.000 0.779 105 D N -1.913 118.481 120.400 -0.010 0.000 2.358 105 D HA 0.127 4.765 4.640 -0.004 0.000 0.224 105 D C 1.177 177.466 176.300 -0.019 0.000 1.123 105 D CA 0.321 54.315 54.000 -0.010 0.000 0.833 105 D CB -0.409 40.391 40.800 -0.001 0.000 0.946 105 D HN 0.230 nan 8.370 nan 0.000 0.505 106 G N 0.881 109.653 108.800 -0.046 0.000 2.195 106 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.246 106 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.246 106 G C 0.422 175.282 174.900 -0.067 0.000 0.984 106 G CA -0.210 44.865 45.100 -0.043 0.000 0.633 106 G HN 0.419 nan 8.290 nan 0.000 0.525 107 R N -0.305 120.141 120.500 -0.090 0.000 2.583 107 R HA 0.654 4.992 4.340 -0.004 0.000 0.268 107 R C -0.391 175.742 176.300 -0.278 0.000 1.101 107 R CA -0.316 55.744 56.100 -0.066 0.000 1.180 107 R CB 0.361 30.656 30.300 -0.007 0.000 1.128 107 R HN 0.473 nan 8.270 nan 0.000 0.568 108 H N 0.334 119.443 119.070 0.065 0.000 2.727 108 H HA 0.310 4.863 4.556 -0.005 0.000 0.330 108 H C -0.727 174.659 175.328 0.096 0.000 0.986 108 H CA -0.520 55.579 56.048 0.085 0.000 1.251 108 H CB 1.002 30.792 29.762 0.047 0.000 1.493 108 H HN 0.159 nan 8.280 nan 0.000 0.515 109 I N 2.324 123.017 120.570 0.204 0.000 2.331 109 I HA 0.063 4.231 4.170 -0.004 0.000 0.292 109 I C 0.382 176.590 176.117 0.152 0.000 0.998 109 I CA -0.611 60.770 61.300 0.135 0.000 1.267 109 I CB 1.141 39.175 38.000 0.056 0.000 1.386 109 I HN 0.661 nan 8.210 nan 0.000 0.476 110 D N 6.279 126.743 120.400 0.108 0.000 2.453 110 D HA 0.140 4.777 4.640 -0.004 0.000 0.223 110 D C 1.039 177.391 176.300 0.087 0.000 1.183 110 D CA -0.089 53.980 54.000 0.115 0.000 0.933 110 D CB 0.693 41.556 40.800 0.105 0.000 1.038 110 D HN 0.456 nan 8.370 nan 0.000 0.513 111 Q N 2.415 122.260 119.800 0.075 0.000 2.291 111 Q HA -0.094 4.243 4.340 -0.004 0.000 0.205 111 Q C 1.592 177.581 176.000 -0.018 0.000 0.970 111 Q CA 0.600 56.391 55.803 -0.019 0.000 0.876 111 Q CB 0.620 29.314 28.738 -0.074 0.000 0.935 111 Q HN 0.570 nan 8.270 nan 0.000 0.455 112 I N 0.405 121.025 120.570 0.084 0.000 2.286 112 I HA -0.161 4.006 4.170 -0.004 0.000 0.245 112 I C 2.033 178.208 176.117 0.097 0.000 1.104 112 I CA 1.353 62.716 61.300 0.106 0.000 1.397 112 I CB -1.127 37.064 38.000 0.318 0.000 1.072 112 I HN 0.161 nan 8.210 nan 0.000 0.417 113 T N 0.722 115.387 114.554 0.185 0.000 2.821 113 T HA -0.117 4.230 4.350 -0.004 0.000 0.267 113 T C 1.901 176.619 174.700 0.030 0.000 1.046 113 T CA 1.812 63.987 62.100 0.125 0.000 1.139 113 T CB -0.258 68.723 68.868 0.187 0.000 0.871 113 T HN 0.339 nan 8.240 nan 0.000 0.454 114 T N 1.981 116.542 114.554 0.012 0.000 2.652 114 T HA -0.112 4.236 4.350 -0.004 0.000 0.267 114 T C 2.154 176.820 174.700 -0.056 0.000 1.039 114 T CA 1.109 63.192 62.100 -0.028 0.000 1.153 114 T CB -0.747 68.091 68.868 -0.050 0.000 0.863 114 T HN 0.125 nan 8.240 nan 0.000 0.428 115 V N 1.406 121.273 119.914 -0.078 0.000 2.282 115 V HA -0.179 3.938 4.120 -0.004 0.000 0.249 115 V C 2.535 178.540 176.094 -0.148 0.000 1.057 115 V CA 1.651 63.884 62.300 -0.111 0.000 1.032 115 V CB -0.680 31.072 31.823 -0.118 0.000 0.645 115 V HN 0.417 nan 8.190 nan 0.000 0.447 116 L N 0.026 121.164 121.223 -0.143 0.000 2.046 116 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 116 L C 2.445 179.258 176.870 -0.096 0.000 1.077 116 L CA 1.579 56.334 54.840 -0.142 0.000 0.747 116 L CB -0.738 41.243 42.059 -0.130 0.000 0.896 116 L HN 0.397 nan 8.230 nan 0.000 0.432 117 N N -0.127 118.534 118.700 -0.065 0.000 2.069 117 N HA -0.217 4.520 4.740 -0.004 0.000 0.191 117 N C 1.855 177.334 175.510 -0.052 0.000 1.031 117 N CA 1.329 54.350 53.050 -0.047 0.000 0.852 117 N CB -0.316 38.153 38.487 -0.030 0.000 1.018 117 N HN 0.449 nan 8.380 nan 0.000 0.423 118 Q N 0.266 120.031 119.800 -0.059 0.000 2.079 118 Q HA 0.025 4.362 4.340 -0.004 0.000 0.200 118 Q C 2.175 178.138 176.000 -0.062 0.000 0.974 118 Q CA 0.805 56.576 55.803 -0.054 0.000 0.840 118 Q CB -0.155 28.553 28.738 -0.049 0.000 0.898 118 Q HN 0.349 nan 8.270 nan 0.000 0.430 119 L N 0.472 121.642 121.223 -0.088 0.000 2.191 119 L HA -0.189 4.148 4.340 -0.004 0.000 0.212 119 L C 2.152 178.976 176.870 -0.077 0.000 1.103 119 L CA 1.176 55.959 54.840 -0.096 0.000 0.769 119 L CB -0.218 41.747 42.059 -0.156 0.000 0.908 119 L HN 0.155 nan 8.230 nan 0.000 0.438 120 K N -0.459 119.899 120.400 -0.070 0.000 2.128 120 K HA 0.034 4.352 4.320 -0.004 0.000 0.202 120 K C 1.434 178.008 176.600 -0.044 0.000 1.050 120 K CA 0.828 57.082 56.287 -0.055 0.000 0.966 120 K CB 0.095 32.564 32.500 -0.051 0.000 0.759 120 K HN 0.314 nan 8.250 nan 0.000 0.454 121 N N 0.300 118.975 118.700 -0.041 0.000 2.250 121 N HA -0.044 4.693 4.740 -0.004 0.000 0.190 121 N C -0.269 175.221 175.510 -0.033 0.000 1.116 121 N CA 0.578 53.608 53.050 -0.034 0.000 0.881 121 N CB 0.783 39.253 38.487 -0.029 0.000 1.006 121 N HN 0.050 nan 8.380 nan 0.000 0.491 122 D N 0.485 120.863 120.400 -0.038 0.000 2.945 122 D HA 0.160 4.798 4.640 -0.004 0.000 0.340 122 D C -1.838 174.436 176.300 -0.042 0.000 1.240 122 D CA -1.497 52.482 54.000 -0.035 0.000 0.749 122 D CB 0.837 41.619 40.800 -0.030 0.000 1.217 122 D HN -0.043 nan 8.370 nan 0.000 0.514 123 P HA -0.064 nan 4.420 nan 0.000 0.222 123 P C 0.438 177.688 177.300 -0.084 0.000 1.147 123 P CA 0.747 63.807 63.100 -0.065 0.000 0.790 123 P CB 0.538 32.196 31.700 -0.070 0.000 0.780 124 D N -0.410 119.944 120.400 -0.076 0.000 2.349 124 D HA -0.003 4.634 4.640 -0.004 0.000 0.224 124 D C 0.780 177.054 176.300 -0.044 0.000 1.029 124 D CA 0.347 54.296 54.000 -0.086 0.000 0.879 124 D CB -0.187 40.575 40.800 -0.064 0.000 0.906 124 D HN 0.112 nan 8.370 nan 0.000 0.528 125 S N 0.447 116.131 115.700 -0.026 0.000 2.558 125 S HA -0.024 4.444 4.470 -0.004 0.000 0.293 125 S C 1.104 175.724 174.600 0.033 0.000 1.292 125 S CA -0.118 58.082 58.200 -0.001 0.000 1.063 125 S CB 0.547 63.744 63.200 -0.005 0.000 0.831 125 S HN 0.094 nan 8.310 nan 0.000 0.499 126 R N 2.877 123.403 120.500 0.043 0.000 2.356 126 R HA 0.227 4.564 4.340 -0.004 0.000 0.234 126 R C 0.972 177.307 176.300 0.058 0.000 0.929 126 R CA 0.152 56.297 56.100 0.075 0.000 1.084 126 R CB 0.191 30.531 30.300 0.065 0.000 1.105 126 R HN 0.524 nan 8.270 nan 0.000 0.515 127 R N 0.461 120.981 120.500 0.033 0.000 2.596 127 R HA 0.266 4.603 4.340 -0.004 0.000 0.369 127 R C -0.265 176.024 176.300 -0.019 0.000 1.042 127 R CA -0.105 55.998 56.100 0.006 0.000 1.120 127 R CB 0.709 31.001 30.300 -0.013 0.000 1.353 127 R HN 0.104 nan 8.270 nan 0.000 0.564 128 I N 2.326 122.907 120.570 0.017 0.000 2.227 128 I HA 0.237 4.405 4.170 -0.004 0.000 0.297 128 I C -0.154 175.959 176.117 -0.008 0.000 1.173 128 I CA 0.192 61.506 61.300 0.023 0.000 1.356 128 I CB 0.015 38.075 38.000 0.100 0.000 1.485 128 I HN -0.045 nan 8.210 nan 0.000 0.604 129 I N 5.291 125.764 120.570 -0.162 0.000 2.569 129 I HA 0.460 4.628 4.170 -0.004 0.000 0.296 129 I C -0.463 175.332 176.117 -0.536 0.000 1.028 129 I CA -0.997 60.059 61.300 -0.406 0.000 1.082 129 I CB 2.646 40.373 38.000 -0.455 0.000 1.264 129 I HN 0.165 nan 8.210 nan 0.000 0.429 130 V N 4.408 123.803 119.914 -0.865 0.000 2.604 130 V HA 0.672 4.789 4.120 -0.004 0.000 0.305 130 V C -0.812 174.845 176.094 -0.727 0.000 1.043 130 V CA -0.037 61.786 62.300 -0.796 0.000 0.888 130 V CB 2.002 33.294 31.823 -0.884 0.000 0.995 130 V HN 0.757 nan 8.190 nan 0.000 0.429 131 S N 4.132 119.632 115.700 -0.333 0.000 2.482 131 S HA 0.821 5.288 4.470 -0.004 0.000 0.303 131 S C 0.576 175.420 174.600 0.407 0.000 1.091 131 S CA 0.063 58.281 58.200 0.030 0.000 1.057 131 S CB 1.841 65.103 63.200 0.103 0.000 1.031 131 S HN 1.640 nan 8.310 nan 0.000 0.485 132 A N 4.071 127.218 122.820 0.545 0.000 2.382 132 A HA 0.263 4.580 4.320 -0.004 0.000 0.228 132 A C 0.490 178.303 177.584 0.382 0.000 1.217 132 A CA -0.455 51.877 52.037 0.491 0.000 0.923 132 A CB 0.010 19.270 19.000 0.434 0.000 0.979 132 A HN 0.861 nan 8.150 nan 0.000 0.515 133 W N 2.584 124.083 121.300 0.332 0.000 1.828 133 W HA 0.162 4.819 4.660 -0.005 0.000 0.470 133 W C -0.438 176.224 176.519 0.239 0.000 0.786 133 W CA -0.388 57.095 57.345 0.231 0.000 1.816 133 W CB -0.023 29.582 29.460 0.242 0.000 1.798 133 W HN 0.212 nan 8.180 nan 0.000 0.252 134 N N 3.140 121.717 118.700 -0.206 0.000 2.482 134 N HA 0.010 4.747 4.740 -0.004 0.000 0.242 134 N C 0.975 176.208 175.510 -0.462 0.000 1.100 134 N CA 0.092 52.852 53.050 -0.483 0.000 0.946 134 N CB 1.047 38.965 38.487 -0.948 0.000 1.227 134 N HN 0.099 nan 8.380 nan 0.000 0.508 135 V N 3.174 122.930 119.914 -0.263 0.000 2.324 135 V HA -0.225 3.893 4.120 -0.004 0.000 0.250 135 V C 2.272 178.249 176.094 -0.195 0.000 1.060 135 V CA 2.361 64.539 62.300 -0.204 0.000 1.042 135 V CB -0.867 30.973 31.823 0.028 0.000 0.650 135 V HN 0.723 nan 8.190 nan 0.000 0.450 136 G N -1.069 107.622 108.800 -0.181 0.000 2.509 136 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.218 136 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.218 136 G C 1.284 176.062 174.900 -0.203 0.000 1.124 136 G CA 0.459 45.463 45.100 -0.160 0.000 0.776 136 G HN 0.600 nan 8.290 nan 0.000 0.547 137 E N -0.347 119.681 120.200 -0.286 0.000 2.498 137 E HA 0.229 4.576 4.350 -0.004 0.000 0.203 137 E C 2.034 178.465 176.600 -0.281 0.000 1.013 137 E CA -0.351 55.883 56.400 -0.276 0.000 0.927 137 E CB 0.325 29.826 29.700 -0.331 0.000 1.012 137 E HN 0.362 nan 8.360 nan 0.000 0.482 138 L N 1.228 122.261 121.223 -0.318 0.000 2.046 138 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 138 L C 1.666 178.408 176.870 -0.213 0.000 1.077 138 L CA 1.051 55.688 54.840 -0.339 0.000 0.747 138 L CB -0.294 41.517 42.059 -0.413 0.000 0.896 138 L HN 0.030 nan 8.230 nan 0.000 0.432 139 D N 0.256 120.566 120.400 -0.151 0.000 2.311 139 D HA -0.136 4.502 4.640 -0.004 0.000 0.212 139 D C 1.738 177.987 176.300 -0.084 0.000 0.972 139 D CA 0.941 54.884 54.000 -0.094 0.000 0.887 139 D CB -0.026 40.732 40.800 -0.069 0.000 0.915 139 D HN 0.344 nan 8.370 nan 0.000 0.497 140 K N -0.302 120.032 120.400 -0.109 0.000 2.353 140 K HA 0.180 4.498 4.320 -0.004 0.000 0.195 140 K C 0.984 177.528 176.600 -0.095 0.000 1.031 140 K CA -0.118 56.117 56.287 -0.087 0.000 1.079 140 K CB 0.351 32.795 32.500 -0.092 0.000 0.857 140 K HN 0.206 nan 8.250 nan 0.000 0.535 141 M N 0.716 120.235 119.600 -0.136 0.000 2.233 141 M HA 0.160 4.637 4.480 -0.004 0.000 0.350 141 M C 1.370 177.616 176.300 -0.090 0.000 1.176 141 M CA -0.175 55.035 55.300 -0.149 0.000 1.150 141 M CB 1.320 33.779 32.600 -0.235 0.000 1.530 141 M HN 0.086 nan 8.290 nan 0.000 0.459 142 A N 3.813 126.607 122.820 -0.044 0.000 1.940 142 A HA -0.011 4.307 4.320 -0.004 0.000 0.219 142 A C 0.410 177.951 177.584 -0.071 0.000 1.176 142 A CA 1.428 53.492 52.037 0.045 0.000 0.631 142 A CB -0.445 18.660 19.000 0.175 0.000 0.814 142 A HN 0.649 nan 8.150 nan 0.000 0.446 143 L N -5.227 115.858 121.223 -0.230 0.000 2.472 143 L HA 0.812 5.149 4.340 -0.004 0.000 0.260 143 L C -0.203 176.527 176.870 -0.234 0.000 0.963 143 L CA -1.428 53.216 54.840 -0.326 0.000 0.829 143 L CB 0.633 42.270 42.059 -0.703 0.000 1.348 143 L HN 0.146 nan 8.230 nan 0.000 0.408 144 A N 1.801 124.529 122.820 -0.155 0.000 2.462 144 A HA 0.696 5.014 4.320 -0.004 0.000 0.243 144 A C -2.167 175.385 177.584 -0.054 0.000 1.076 144 A CA -0.971 50.969 52.037 -0.161 0.000 0.773 144 A CB -0.759 18.212 19.000 -0.049 0.000 1.010 144 A HN 0.704 nan 8.150 nan 0.000 0.493 145 P HA 0.051 nan 4.420 nan 0.000 0.260 145 P C 0.266 177.766 177.300 0.333 0.000 1.172 145 P CA -0.070 63.007 63.100 -0.039 0.000 0.760 145 P CB 0.307 31.999 31.700 -0.013 0.000 0.773 146 C N 1.640 121.169 119.300 0.382 0.000 2.538 146 C HA -0.013 4.444 4.460 -0.004 0.000 0.281 146 C C 1.167 176.439 174.990 0.471 0.000 1.320 146 C CA 0.373 59.638 59.018 0.412 0.000 1.714 146 C CB -1.705 26.285 27.740 0.416 0.000 2.095 146 C HN 0.685 nan 8.230 nan 0.000 0.497 147 H N -0.344 119.055 119.070 0.547 0.000 3.008 147 H HA 0.613 5.167 4.556 -0.004 0.000 0.268 147 H C 0.622 176.348 175.328 0.663 0.000 1.323 147 H CA 0.194 56.538 56.048 0.493 0.000 1.401 147 H CB 0.298 30.336 29.762 0.461 0.000 1.556 147 H HN 0.223 nan 8.280 nan 0.000 0.502 148 A N 3.469 126.668 122.820 0.631 0.000 2.030 148 A HA 0.172 4.489 4.320 -0.004 0.000 0.215 148 A C 0.008 178.023 177.584 0.718 0.000 1.164 148 A CA 0.327 52.762 52.037 0.664 0.000 0.697 148 A CB 0.079 19.427 19.000 0.579 0.000 0.827 148 A HN 0.619 nan 8.150 nan 0.000 0.457 149 F N -0.197 120.041 119.950 0.480 0.000 2.639 149 F HA 0.511 5.035 4.527 -0.005 0.000 0.320 149 F C -1.944 174.079 175.800 0.371 0.000 1.128 149 F CA -2.149 56.054 58.000 0.339 0.000 1.037 149 F CB 1.098 40.205 39.000 0.179 0.000 1.288 149 F HN 0.175 nan 8.300 nan 0.000 0.463 150 F N 3.204 123.090 119.950 -0.106 0.000 2.601 150 F HA 0.681 5.206 4.527 -0.003 0.000 0.309 150 F C -1.599 174.015 175.800 -0.310 0.000 1.089 150 F CA -0.943 56.987 58.000 -0.116 0.000 0.940 150 F CB 1.766 40.693 39.000 -0.122 0.000 1.273 150 F HN 0.630 nan 8.300 nan 0.000 0.450 151 Q N 2.474 122.230 119.800 -0.073 0.000 2.340 151 Q HA 0.554 4.892 4.340 -0.004 0.000 0.268 151 Q C -2.014 173.900 176.000 -0.144 0.000 1.031 151 Q CA -0.654 55.081 55.803 -0.114 0.000 0.804 151 Q CB 1.740 30.506 28.738 0.047 0.000 1.286 151 Q HN 0.708 nan 8.270 nan 0.000 0.448 152 F N 2.422 122.441 119.950 0.115 0.000 2.378 152 F HA 0.442 4.966 4.527 -0.005 0.000 0.325 152 F C -0.495 175.424 175.800 0.198 0.000 1.097 152 F CA -0.282 57.814 58.000 0.159 0.000 1.079 152 F CB 0.951 40.014 39.000 0.104 0.000 1.240 152 F HN 0.507 nan 8.300 nan 0.000 0.519 153 Y N 1.111 121.564 120.300 0.254 0.000 2.433 153 Y HA 0.642 5.189 4.550 -0.005 0.000 0.337 153 Y C -1.839 174.135 175.900 0.122 0.000 1.026 153 Y CA -1.102 57.082 58.100 0.140 0.000 1.037 153 Y CB 1.474 39.989 38.460 0.092 0.000 1.245 153 Y HN 0.310 nan 8.280 nan 0.000 0.443 154 V N 5.399 125.142 119.914 -0.285 0.000 2.409 154 V HA 0.923 5.040 4.120 -0.004 0.000 0.291 154 V C -0.475 175.312 176.094 -0.511 0.000 1.020 154 V CA -0.275 61.862 62.300 -0.271 0.000 0.848 154 V CB 0.916 32.654 31.823 -0.142 0.000 0.990 154 V HN 0.926 nan 8.190 nan 0.000 0.430 155 A N 2.889 125.515 122.820 -0.323 0.000 2.455 155 A HA 0.737 5.055 4.320 -0.004 0.000 0.300 155 A C -0.285 177.267 177.584 -0.052 0.000 1.040 155 A CA -0.515 51.397 52.037 -0.209 0.000 0.697 155 A CB 1.075 19.999 19.000 -0.126 0.000 1.265 155 A HN 0.807 nan 8.150 nan 0.000 0.407 156 D N 1.266 121.642 120.400 -0.039 0.000 2.708 156 D HA -0.176 4.462 4.640 -0.004 0.000 0.236 156 D C 1.175 177.472 176.300 -0.004 0.000 1.146 156 D CA 2.889 56.883 54.000 -0.010 0.000 0.662 156 D CB -1.285 39.523 40.800 0.013 0.000 1.059 156 D HN 2.140 nan 8.370 nan 0.000 0.428 157 G N -0.731 108.058 108.800 -0.017 0.000 2.168 157 G HA2 -0.374 3.583 3.960 -0.004 0.000 0.263 157 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.263 157 G C 0.239 175.140 174.900 0.003 0.000 0.977 157 G CA 0.840 45.934 45.100 -0.009 0.000 0.659 157 G HN 0.504 nan 8.290 nan 0.000 0.533 158 K N -0.432 119.975 120.400 0.012 0.000 2.292 158 K HA 0.617 4.934 4.320 -0.004 0.000 0.257 158 K C -0.799 175.840 176.600 0.065 0.000 0.940 158 K CA -1.073 55.237 56.287 0.040 0.000 0.811 158 K CB 2.344 34.880 32.500 0.060 0.000 1.120 158 K HN 0.069 nan 8.250 nan 0.000 0.428 159 L N 2.289 123.560 121.223 0.080 0.000 2.260 159 L HA 0.267 4.604 4.340 -0.004 0.000 0.289 159 L C -0.664 176.336 176.870 0.216 0.000 1.057 159 L CA 0.477 55.403 54.840 0.144 0.000 0.811 159 L CB 1.055 43.182 42.059 0.114 0.000 1.184 159 L HN 0.515 nan 8.230 nan 0.000 0.429 160 S N 3.367 119.249 115.700 0.304 0.000 2.664 160 S HA 0.717 5.184 4.470 -0.004 0.000 0.304 160 S C -1.214 173.578 174.600 0.320 0.000 1.099 160 S CA -0.593 57.784 58.200 0.294 0.000 1.003 160 S CB 1.629 64.992 63.200 0.272 0.000 1.092 160 S HN 0.805 nan 8.310 nan 0.000 0.525 161 C N 2.057 121.490 119.300 0.222 0.000 2.811 161 C HA 0.607 5.064 4.460 -0.004 0.000 0.352 161 C C -1.302 173.726 174.990 0.062 0.000 1.098 161 C CA -0.378 58.691 59.018 0.085 0.000 1.295 161 C CB 0.856 28.631 27.740 0.059 0.000 1.758 161 C HN 0.968 nan 8.230 nan 0.000 0.488 162 Q N 4.018 123.801 119.800 -0.028 0.000 2.331 162 Q HA 0.698 5.035 4.340 -0.004 0.000 0.267 162 Q C -1.534 174.457 176.000 -0.015 0.000 1.006 162 Q CA -0.625 55.122 55.803 -0.092 0.000 0.818 162 Q CB 1.710 30.393 28.738 -0.091 0.000 1.276 162 Q HN 0.807 nan 8.270 nan 0.000 0.450 163 L N 4.417 125.573 121.223 -0.113 0.000 2.309 163 L HA 0.440 4.778 4.340 -0.004 0.000 0.282 163 L C -1.774 175.000 176.870 -0.160 0.000 1.036 163 L CA -0.422 54.368 54.840 -0.083 0.000 0.806 163 L CB 1.141 43.077 42.059 -0.205 0.000 1.220 163 L HN 0.687 nan 8.230 nan 0.000 0.429 164 Y N 4.093 124.359 120.300 -0.057 0.000 2.353 164 Y HA 0.444 4.992 4.550 -0.004 0.000 0.340 164 Y C -0.431 175.431 175.900 -0.065 0.000 0.972 164 Y CA -0.168 57.847 58.100 -0.141 0.000 1.157 164 Y CB 1.000 39.417 38.460 -0.073 0.000 1.157 164 Y HN 0.717 nan 8.280 nan 0.000 0.495 165 Q N 6.657 126.012 119.800 -0.742 0.000 2.394 165 Q HA 0.277 4.614 4.340 -0.004 0.000 0.259 165 Q C 0.684 176.439 176.000 -0.410 0.000 1.021 165 Q CA -0.718 54.904 55.803 -0.302 0.000 0.805 165 Q CB 0.859 29.550 28.738 -0.079 0.000 1.226 165 Q HN 0.947 nan 8.270 nan 0.000 0.476 166 R N 1.364 121.839 120.500 -0.042 0.000 2.120 166 R HA 0.010 4.347 4.340 -0.004 0.000 0.234 166 R C 0.377 176.765 176.300 0.148 0.000 1.123 166 R CA 0.916 57.075 56.100 0.100 0.000 0.975 166 R CB 0.073 30.478 30.300 0.176 0.000 0.866 166 R HN 0.310 nan 8.270 nan 0.000 0.446 167 S N -0.766 115.053 115.700 0.198 0.000 2.572 167 S HA 0.432 4.899 4.470 -0.004 0.000 0.274 167 S C -1.739 173.033 174.600 0.286 0.000 1.150 167 S CA -0.799 57.572 58.200 0.285 0.000 0.944 167 S CB 1.979 65.376 63.200 0.329 0.000 1.071 167 S HN 0.367 nan 8.310 nan 0.000 0.479 168 C N 4.582 124.004 119.300 0.204 0.000 2.516 168 C HA 0.581 5.038 4.460 -0.004 0.000 0.338 168 C C -1.086 173.678 174.990 -0.376 0.000 1.132 168 C CA -0.630 58.440 59.018 0.087 0.000 1.310 168 C CB 0.748 28.667 27.740 0.298 0.000 1.898 168 C HN 0.957 nan 8.230 nan 0.000 0.452 169 D N 4.359 124.667 120.400 -0.153 0.000 2.365 169 D HA 0.172 4.809 4.640 -0.004 0.000 0.237 169 D C 1.087 177.424 176.300 0.063 0.000 1.190 169 D CA 0.086 54.063 54.000 -0.039 0.000 0.867 169 D CB 1.429 42.436 40.800 0.345 0.000 1.050 169 D HN 0.454 nan 8.370 nan 0.000 0.491 170 V N 4.663 124.592 119.914 0.025 0.000 2.407 170 V HA -0.206 3.911 4.120 -0.004 0.000 0.248 170 V C 1.962 178.153 176.094 0.162 0.000 1.055 170 V CA 1.313 63.644 62.300 0.052 0.000 1.049 170 V CB -0.705 31.094 31.823 -0.039 0.000 0.662 170 V HN 0.544 nan 8.190 nan 0.000 0.455 171 F N -0.362 119.676 119.950 0.146 0.000 2.074 171 F HA -0.079 4.444 4.527 -0.006 0.000 0.293 171 F C 2.008 177.884 175.800 0.127 0.000 1.116 171 F CA 1.774 59.868 58.000 0.157 0.000 1.212 171 F CB -0.070 39.018 39.000 0.147 0.000 0.998 171 F HN 0.060 nan 8.300 nan 0.000 0.471 172 L N -0.413 120.962 121.223 0.253 0.000 2.168 172 L HA 0.267 4.605 4.340 -0.004 0.000 0.203 172 L C 2.293 179.192 176.870 0.047 0.000 1.078 172 L CA 1.896 56.814 54.840 0.129 0.000 0.780 172 L CB -1.076 41.108 42.059 0.209 0.000 0.939 172 L HN 0.193 nan 8.230 nan 0.000 0.451 173 G N -1.201 107.649 108.800 0.083 0.000 2.441 173 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.212 173 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.212 173 G C 1.458 176.407 174.900 0.081 0.000 1.164 173 G CA 0.542 45.675 45.100 0.055 0.000 0.811 173 G HN 0.280 nan 8.290 nan 0.000 0.535 174 L N 2.263 123.512 121.223 0.043 0.000 2.042 174 L HA 0.015 4.352 4.340 -0.004 0.000 0.210 174 L C 0.203 176.983 176.870 -0.150 0.000 1.076 174 L CA 2.005 56.816 54.840 -0.047 0.000 0.749 174 L CB -0.957 41.033 42.059 -0.114 0.000 0.893 174 L HN 0.113 nan 8.230 nan 0.000 0.432 175 P HA -0.255 nan 4.420 nan 0.000 0.217 175 P C 1.744 178.930 177.300 -0.191 0.000 1.148 175 P CA 1.640 64.515 63.100 -0.374 0.000 0.828 175 P CB -0.322 31.107 31.700 -0.451 0.000 0.783 176 F N 1.728 121.564 119.950 -0.190 0.000 2.149 176 F HA -0.067 4.457 4.527 -0.005 0.000 0.294 176 F C 1.938 177.684 175.800 -0.091 0.000 1.095 176 F CA 1.424 59.355 58.000 -0.115 0.000 1.276 176 F CB -1.184 37.785 39.000 -0.052 0.000 1.023 176 F HN -0.154 nan 8.300 nan 0.000 0.480 177 N N 0.582 119.461 118.700 0.300 0.000 2.069 177 N HA -0.223 4.514 4.740 -0.004 0.000 0.191 177 N C 1.941 177.516 175.510 0.109 0.000 1.031 177 N CA 1.972 55.168 53.050 0.243 0.000 0.852 177 N CB -0.294 38.355 38.487 0.269 0.000 1.018 177 N HN 0.296 nan 8.380 nan 0.000 0.423 178 I N 1.030 121.563 120.570 -0.060 0.000 2.142 178 I HA -0.231 3.936 4.170 -0.004 0.000 0.240 178 I C 2.506 178.354 176.117 -0.448 0.000 1.078 178 I CA 0.954 62.129 61.300 -0.208 0.000 1.343 178 I CB -0.392 37.369 38.000 -0.398 0.000 1.046 178 I HN 0.170 nan 8.210 nan 0.000 0.405 179 A N -0.234 122.321 122.820 -0.442 0.000 1.933 179 A HA -0.238 4.079 4.320 -0.004 0.000 0.218 179 A C 2.479 179.861 177.584 -0.337 0.000 1.175 179 A CA 2.127 53.883 52.037 -0.469 0.000 0.628 179 A CB -0.806 18.021 19.000 -0.288 0.000 0.814 179 A HN 0.421 nan 8.150 nan 0.000 0.444 180 S N -1.694 113.794 115.700 -0.352 0.000 2.359 180 S HA -0.203 4.264 4.470 -0.004 0.000 0.224 180 S C 1.910 176.220 174.600 -0.482 0.000 1.035 180 S CA 1.802 59.776 58.200 -0.377 0.000 1.018 180 S CB -0.509 62.509 63.200 -0.303 0.000 0.876 180 S HN 0.614 nan 8.310 nan 0.000 0.448 181 Y N 1.329 121.361 120.300 -0.447 0.000 2.286 181 Y HA 0.234 4.781 4.550 -0.005 0.000 0.293 181 Y C 2.729 178.243 175.900 -0.643 0.000 1.124 181 Y CA 0.734 58.474 58.100 -0.601 0.000 1.178 181 Y CB -0.748 37.166 38.460 -0.910 0.000 1.010 181 Y HN 0.369 nan 8.280 nan 0.000 0.536 182 A N -0.334 122.101 122.820 -0.641 0.000 1.978 182 A HA -0.206 4.111 4.320 -0.004 0.000 0.220 182 A C 2.133 179.750 177.584 0.056 0.000 1.170 182 A CA 1.634 53.451 52.037 -0.366 0.000 0.636 182 A CB -0.981 17.651 19.000 -0.612 0.000 0.810 182 A HN 0.426 nan 8.150 nan 0.000 0.448 183 L N -1.037 120.198 121.223 0.019 0.000 2.027 183 L HA -0.080 4.257 4.340 -0.004 0.000 0.206 183 L C 2.287 179.137 176.870 -0.033 0.000 1.074 183 L CA 1.837 56.691 54.840 0.023 0.000 0.745 183 L CB -0.550 41.387 42.059 -0.203 0.000 0.898 183 L HN 0.389 nan 8.230 nan 0.000 0.433 184 L N -1.441 119.719 121.223 -0.105 0.000 2.046 184 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 184 L C 2.355 179.278 176.870 0.089 0.000 1.077 184 L CA 1.603 56.418 54.840 -0.041 0.000 0.747 184 L CB -0.510 41.497 42.059 -0.086 0.000 0.896 184 L HN 0.095 nan 8.230 nan 0.000 0.432 185 V N -0.462 119.536 119.914 0.141 0.000 2.287 185 V HA -0.377 3.740 4.120 -0.004 0.000 0.248 185 V C 2.418 178.570 176.094 0.097 0.000 1.053 185 V CA 2.288 64.711 62.300 0.204 0.000 1.027 185 V CB -1.066 30.853 31.823 0.160 0.000 0.646 185 V HN 0.567 nan 8.190 nan 0.000 0.447 186 H N -0.718 118.399 119.070 0.078 0.000 2.352 186 H HA -0.157 4.396 4.556 -0.004 0.000 0.299 186 H C 2.281 177.636 175.328 0.044 0.000 1.097 186 H CA 2.210 58.302 56.048 0.074 0.000 1.311 186 H CB -0.337 29.480 29.762 0.092 0.000 1.377 186 H HN 0.330 nan 8.280 nan 0.000 0.504 187 M N -0.863 118.797 119.600 0.100 0.000 2.099 187 M HA -0.172 4.305 4.480 -0.004 0.000 0.262 187 M C 2.040 178.350 176.300 0.018 0.000 1.067 187 M CA 1.220 56.502 55.300 -0.031 0.000 1.124 187 M CB -0.044 32.374 32.600 -0.303 0.000 1.353 187 M HN 0.232 nan 8.290 nan 0.000 0.410 188 M N 0.193 119.782 119.600 -0.018 0.000 2.080 188 M HA -0.169 4.309 4.480 -0.004 0.000 0.260 188 M C 2.533 178.794 176.300 -0.066 0.000 1.068 188 M CA 2.019 57.263 55.300 -0.094 0.000 1.109 188 M CB -1.369 31.095 32.600 -0.227 0.000 1.342 188 M HN 0.393 nan 8.290 nan 0.000 0.405 189 A N -0.435 122.375 122.820 -0.017 0.000 1.883 189 A HA -0.248 4.069 4.320 -0.004 0.000 0.217 189 A C 2.136 179.730 177.584 0.017 0.000 1.186 189 A CA 2.005 54.039 52.037 -0.005 0.000 0.624 189 A CB -0.944 18.056 19.000 0.000 0.000 0.822 189 A HN 0.610 nan 8.150 nan 0.000 0.444 190 Q N -1.220 118.615 119.800 0.059 0.000 2.061 190 Q HA -0.247 4.090 4.340 -0.004 0.000 0.204 190 Q C 2.258 178.287 176.000 0.048 0.000 0.984 190 Q CA 1.766 57.615 55.803 0.076 0.000 0.846 190 Q CB -0.143 28.683 28.738 0.146 0.000 0.902 190 Q HN 0.654 nan 8.270 nan 0.000 0.421 191 Q N -0.762 119.067 119.800 0.048 0.000 2.167 191 Q HA -0.111 4.226 4.340 -0.004 0.000 0.202 191 Q C 1.893 177.874 176.000 -0.030 0.000 0.970 191 Q CA 1.027 56.834 55.803 0.006 0.000 0.855 191 Q CB -0.150 28.583 28.738 -0.008 0.000 0.911 191 Q HN 0.463 nan 8.270 nan 0.000 0.438 192 C N 1.183 120.458 119.300 -0.042 0.000 2.673 192 C HA 0.090 4.547 4.460 -0.004 0.000 0.274 192 C C 0.135 175.105 174.990 -0.034 0.000 1.276 192 C CA -0.668 58.319 59.018 -0.051 0.000 1.701 192 C CB -0.820 26.874 27.740 -0.076 0.000 1.836 192 C HN 0.461 nan 8.230 nan 0.000 0.596 193 D N 0.838 121.226 120.400 -0.019 0.000 2.751 193 D HA -0.157 4.480 4.640 -0.004 0.000 0.233 193 D C -0.211 176.083 176.300 -0.010 0.000 1.149 193 D CA 0.884 54.877 54.000 -0.011 0.000 0.682 193 D CB -1.065 39.727 40.800 -0.014 0.000 1.068 193 D HN 0.489 nan 8.370 nan 0.000 0.429 194 L N -0.021 121.196 121.223 -0.010 0.000 2.334 194 L HA 0.339 4.676 4.340 -0.004 0.000 0.270 194 L C 1.143 178.017 176.870 0.005 0.000 1.018 194 L CA -0.908 53.928 54.840 -0.006 0.000 0.811 194 L CB 1.385 43.437 42.059 -0.013 0.000 1.271 194 L HN -0.230 nan 8.230 nan 0.000 0.443 195 E N 0.953 121.159 120.200 0.010 0.000 2.349 195 E HA 0.243 4.590 4.350 -0.004 0.000 0.262 195 E C -0.646 175.957 176.600 0.005 0.000 1.088 195 E CA -0.367 56.042 56.400 0.015 0.000 0.899 195 E CB 1.912 31.626 29.700 0.022 0.000 1.044 195 E HN 0.345 nan 8.360 nan 0.000 0.420 196 V N -0.762 119.138 119.914 -0.024 0.000 2.649 196 V HA 0.688 4.805 4.120 -0.004 0.000 0.292 196 V C 0.604 176.706 176.094 0.013 0.000 1.055 196 V CA 0.084 62.349 62.300 -0.059 0.000 1.023 196 V CB 1.130 32.790 31.823 -0.271 0.000 0.992 196 V HN 0.694 nan 8.190 nan 0.000 0.480 197 G N 2.624 111.457 108.800 0.056 0.000 3.345 197 G HA2 0.390 4.347 3.960 -0.004 0.000 0.202 197 G HA3 0.390 4.347 3.960 -0.004 0.000 0.202 197 G C -0.692 174.278 174.900 0.116 0.000 1.740 197 G CA -0.321 44.835 45.100 0.093 0.000 0.806 197 G HN 0.701 nan 8.290 nan 0.000 0.718 198 D N -0.094 120.390 120.400 0.141 0.000 2.185 198 D HA 0.443 5.081 4.640 -0.004 0.000 0.247 198 D C -1.467 174.972 176.300 0.233 0.000 1.027 198 D CA -0.260 53.833 54.000 0.155 0.000 0.861 198 D CB 2.442 43.288 40.800 0.078 0.000 1.202 198 D HN 0.038 nan 8.370 nan 0.000 0.453 199 F N 2.251 122.287 119.950 0.143 0.000 2.385 199 F HA 0.330 4.854 4.527 -0.005 0.000 0.360 199 F C -0.889 175.035 175.800 0.208 0.000 1.122 199 F CA -0.872 57.227 58.000 0.166 0.000 1.090 199 F CB 0.857 39.964 39.000 0.178 0.000 1.150 199 F HN -0.032 nan 8.300 nan 0.000 0.472 200 V N 7.147 126.776 119.914 -0.474 0.000 2.370 200 V HA 0.116 4.233 4.120 -0.004 0.000 0.279 200 V C -0.942 174.732 176.094 -0.699 0.000 1.029 200 V CA -0.695 61.338 62.300 -0.444 0.000 0.870 200 V CB 0.926 32.589 31.823 -0.267 0.000 0.984 200 V HN 0.821 nan 8.190 nan 0.000 0.451 201 W N 4.908 125.818 121.300 -0.650 0.000 2.376 201 W HA 0.609 5.268 4.660 -0.002 0.000 0.312 201 W C -0.120 176.243 176.519 -0.260 0.000 1.060 201 W CA -0.169 56.897 57.345 -0.465 0.000 1.221 201 W CB 1.466 30.834 29.460 -0.153 0.000 1.281 201 W HN 0.521 nan 8.180 nan 0.000 0.456 202 T N 5.268 119.262 114.554 -0.934 0.000 2.779 202 T HA 0.627 4.974 4.350 -0.004 0.000 0.280 202 T C -0.032 173.740 174.700 -1.547 0.000 0.987 202 T CA -0.422 61.114 62.100 -0.940 0.000 0.966 202 T CB 1.230 69.800 68.868 -0.497 0.000 0.933 202 T HN 0.593 nan 8.240 nan 0.000 0.442 203 G N 1.132 109.079 108.800 -1.422 0.000 2.481 203 G HA2 0.638 4.596 3.960 -0.004 0.000 0.315 203 G HA3 0.638 4.596 3.960 -0.004 0.000 0.315 203 G C 0.441 174.958 174.900 -0.639 0.000 1.231 203 G CA -0.597 43.827 45.100 -1.126 0.000 0.968 203 G HN 0.797 nan 8.290 nan 0.000 0.482 204 G N -0.355 108.156 108.800 -0.482 0.000 3.142 204 G HA2 0.193 4.150 3.960 -0.004 0.000 0.178 204 G HA3 0.193 4.150 3.960 -0.004 0.000 0.178 204 G C -0.086 174.925 174.900 0.184 0.000 1.941 204 G CA 0.045 45.047 45.100 -0.164 0.000 0.902 204 G HN 0.569 nan 8.290 nan 0.000 0.517 205 D N 1.436 122.077 120.400 0.402 0.000 2.367 205 D HA 0.232 4.870 4.640 -0.004 0.000 0.255 205 D C -0.381 176.136 176.300 0.362 0.000 1.300 205 D CA 0.161 54.404 54.000 0.406 0.000 0.959 205 D CB -0.169 40.821 40.800 0.316 0.000 1.064 205 D HN -0.010 nan 8.370 nan 0.000 0.509 206 T N 5.784 120.503 114.554 0.274 0.000 2.743 206 T HA 0.321 4.668 4.350 -0.004 0.000 0.292 206 T C -0.035 174.748 174.700 0.137 0.000 0.972 206 T CA -0.695 61.510 62.100 0.175 0.000 0.967 206 T CB 0.764 69.748 68.868 0.193 0.000 0.926 206 T HN 0.444 nan 8.240 nan 0.000 0.459 207 H N 1.662 120.766 119.070 0.057 0.000 2.977 207 H HA 0.674 5.228 4.556 -0.004 0.000 0.350 207 H C -1.743 173.568 175.328 -0.027 0.000 1.238 207 H CA -1.456 54.576 56.048 -0.027 0.000 1.124 207 H CB 1.241 30.937 29.762 -0.109 0.000 1.866 207 H HN 0.358 nan 8.280 nan 0.000 0.550 208 L N 2.051 123.312 121.223 0.062 0.000 2.376 208 L HA 0.282 4.620 4.340 -0.004 0.000 0.275 208 L C -0.968 175.867 176.870 -0.059 0.000 0.987 208 L CA -0.961 53.919 54.840 0.066 0.000 0.828 208 L CB 1.610 43.703 42.059 0.056 0.000 1.249 208 L HN 0.500 nan 8.230 nan 0.000 0.409 209 Y N 1.155 121.472 120.300 0.029 0.000 2.511 209 Y HA -0.096 4.451 4.550 -0.005 0.000 0.332 209 Y C 1.844 177.647 175.900 -0.162 0.000 1.177 209 Y CA 0.567 58.574 58.100 -0.156 0.000 1.422 209 Y CB 1.165 39.334 38.460 -0.484 0.000 1.271 209 Y HN 0.749 nan 8.280 nan 0.000 0.550 210 S N 0.888 116.589 115.700 0.001 0.000 2.383 210 S HA -0.260 4.208 4.470 -0.004 0.000 0.229 210 S C 1.288 175.893 174.600 0.009 0.000 1.030 210 S CA 1.460 59.663 58.200 0.005 0.000 1.002 210 S CB -0.420 62.784 63.200 0.008 0.000 0.829 210 S HN 0.855 nan 8.310 nan 0.000 0.467 211 N N 1.168 119.862 118.700 -0.011 0.000 2.421 211 N HA -0.055 4.682 4.740 -0.004 0.000 0.201 211 N C 0.287 175.858 175.510 0.103 0.000 1.198 211 N CA 0.304 53.365 53.050 0.018 0.000 0.838 211 N CB -0.896 37.600 38.487 0.015 0.000 1.011 211 N HN 0.724 nan 8.380 nan 0.000 0.463 212 H N -0.901 118.150 119.070 -0.031 0.000 2.674 212 H HA 0.291 4.845 4.556 -0.003 0.000 0.274 212 H C 1.173 176.387 175.328 -0.191 0.000 1.121 212 H CA -0.609 55.328 56.048 -0.185 0.000 1.132 212 H CB 0.629 30.255 29.762 -0.226 0.000 1.606 212 H HN 0.016 nan 8.280 nan 0.000 0.558 213 M N 0.741 120.362 119.600 0.034 0.000 2.117 213 M HA -0.148 4.329 4.480 -0.004 0.000 0.262 213 M C 1.214 177.581 176.300 0.111 0.000 1.065 213 M CA 1.323 56.654 55.300 0.052 0.000 1.114 213 M CB -0.419 32.243 32.600 0.105 0.000 1.361 213 M HN 0.354 nan 8.290 nan 0.000 0.408 214 D N -0.012 120.428 120.400 0.067 0.000 2.117 214 D HA -0.156 4.481 4.640 -0.004 0.000 0.198 214 D C 2.082 178.398 176.300 0.026 0.000 0.982 214 D CA 1.160 55.202 54.000 0.070 0.000 0.828 214 D CB -0.316 40.496 40.800 0.020 0.000 0.967 214 D HN 0.382 nan 8.370 nan 0.000 0.464 215 Q N 0.146 119.883 119.800 -0.104 0.000 2.084 215 Q HA -0.103 4.234 4.340 -0.004 0.000 0.202 215 Q C 2.342 178.306 176.000 -0.060 0.000 0.978 215 Q CA 1.993 57.684 55.803 -0.186 0.000 0.844 215 Q CB -0.628 27.737 28.738 -0.623 0.000 0.898 215 Q HN 0.468 nan 8.270 nan 0.000 0.426 216 T N -2.479 112.012 114.554 -0.104 0.000 2.777 216 T HA -0.187 4.160 4.350 -0.004 0.000 0.266 216 T C 1.425 176.091 174.700 -0.057 0.000 1.040 216 T CA 1.545 63.656 62.100 0.019 0.000 1.141 216 T CB -0.514 68.306 68.868 -0.079 0.000 0.868 216 T HN 0.358 nan 8.240 nan 0.000 0.444 217 H N 0.822 119.905 119.070 0.021 0.000 2.353 217 H HA 0.106 4.659 4.556 -0.006 0.000 0.300 217 H C 2.192 177.529 175.328 0.015 0.000 1.090 217 H CA 1.481 57.536 56.048 0.012 0.000 1.327 217 H CB -0.313 29.450 29.762 0.000 0.000 1.383 217 H HN 0.239 nan 8.280 nan 0.000 0.508 218 L N 0.855 122.158 121.223 0.133 0.000 2.012 218 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 218 L C 2.288 179.194 176.870 0.060 0.000 1.073 218 L CA 1.824 56.712 54.840 0.081 0.000 0.748 218 L CB -0.660 41.441 42.059 0.069 0.000 0.891 218 L HN 0.285 nan 8.230 nan 0.000 0.431 219 Q N -0.797 119.057 119.800 0.090 0.000 2.084 219 Q HA -0.174 4.163 4.340 -0.004 0.000 0.202 219 Q C 2.256 178.260 176.000 0.007 0.000 0.978 219 Q CA 1.801 57.642 55.803 0.064 0.000 0.844 219 Q CB -0.205 28.633 28.738 0.166 0.000 0.898 219 Q HN 0.636 nan 8.270 nan 0.000 0.426 220 L N 0.300 121.531 121.223 0.013 0.000 2.353 220 L HA -0.151 4.187 4.340 -0.004 0.000 0.220 220 L C 2.247 179.118 176.870 0.002 0.000 1.133 220 L CA 0.682 55.519 54.840 -0.005 0.000 0.798 220 L CB -0.187 41.867 42.059 -0.010 0.000 0.922 220 L HN 0.194 nan 8.230 nan 0.000 0.445 221 S N -0.733 114.971 115.700 0.007 0.000 2.402 221 S HA -0.083 4.385 4.470 -0.004 0.000 0.229 221 S C 0.920 175.499 174.600 -0.035 0.000 1.021 221 S CA 0.773 58.972 58.200 -0.000 0.000 0.974 221 S CB -0.203 63.000 63.200 0.005 0.000 0.800 221 S HN 0.338 nan 8.310 nan 0.000 0.484 222 R N 2.214 122.652 120.500 -0.104 0.000 2.389 222 R HA 0.212 4.549 4.340 -0.004 0.000 0.295 222 R C -0.076 176.151 176.300 -0.121 0.000 1.075 222 R CA 0.022 55.983 56.100 -0.232 0.000 1.005 222 R CB 0.377 30.325 30.300 -0.588 0.000 0.987 222 R HN 0.149 nan 8.270 nan 0.000 0.452 223 E N 5.240 125.432 120.200 -0.013 0.000 2.290 223 E HA 0.084 4.431 4.350 -0.004 0.000 0.277 223 E C -1.991 174.707 176.600 0.164 0.000 1.035 223 E CA -1.735 54.713 56.400 0.079 0.000 0.873 223 E CB 0.723 30.487 29.700 0.106 0.000 1.029 223 E HN 0.386 nan 8.360 nan 0.000 0.419 224 P HA 0.061 nan 4.420 nan 0.000 0.266 224 P C -0.191 177.194 177.300 0.142 0.000 1.195 224 P CA 0.031 63.221 63.100 0.151 0.000 0.768 224 P CB 0.715 32.485 31.700 0.117 0.000 0.838 225 R N 3.018 123.597 120.500 0.131 0.000 2.573 225 R HA 0.429 4.766 4.340 -0.004 0.000 0.272 225 R C -1.800 174.545 176.300 0.074 0.000 1.009 225 R CA -2.058 54.083 56.100 0.068 0.000 1.059 225 R CB -0.363 29.942 30.300 0.009 0.000 1.112 225 R HN 0.408 nan 8.270 nan 0.000 0.517 226 P HA -0.114 nan 4.420 nan 0.000 0.261 226 P C -0.559 176.799 177.300 0.097 0.000 1.165 226 P CA 0.547 63.689 63.100 0.070 0.000 0.759 226 P CB 0.343 32.074 31.700 0.053 0.000 0.772 227 L N 5.726 127.012 121.223 0.105 0.000 2.456 227 L HA 0.167 4.504 4.340 -0.004 0.000 0.272 227 L C -1.171 175.779 176.870 0.133 0.000 1.189 227 L CA -1.581 53.334 54.840 0.125 0.000 0.846 227 L CB -0.199 41.925 42.059 0.109 0.000 1.111 227 L HN 0.335 nan 8.230 nan 0.000 0.475 228 P HA 0.096 nan 4.420 nan 0.000 0.275 228 P C -1.356 175.998 177.300 0.090 0.000 1.266 228 P CA -0.594 62.580 63.100 0.123 0.000 0.793 228 P CB 0.865 32.629 31.700 0.108 0.000 1.074 229 K N 1.283 121.701 120.400 0.029 0.000 2.307 229 K HA 0.317 4.634 4.320 -0.004 0.000 0.263 229 K C -0.698 175.835 176.600 -0.111 0.000 0.973 229 K CA -0.764 55.525 56.287 0.004 0.000 0.846 229 K CB 0.738 33.246 32.500 0.014 0.000 1.100 229 K HN 0.388 nan 8.250 nan 0.000 0.438 230 L N 7.118 128.228 121.223 -0.188 0.000 2.281 230 L HA 0.336 4.673 4.340 -0.004 0.000 0.285 230 L C -0.783 175.969 176.870 -0.196 0.000 1.074 230 L CA -0.461 54.166 54.840 -0.355 0.000 0.817 230 L CB 0.708 42.363 42.059 -0.673 0.000 1.168 230 L HN 0.757 nan 8.230 nan 0.000 0.434 231 I N 6.358 126.835 120.570 -0.155 0.000 2.378 231 I HA 0.416 4.583 4.170 -0.004 0.000 0.291 231 I C -0.644 175.416 176.117 -0.096 0.000 0.992 231 I CA -0.383 60.861 61.300 -0.092 0.000 1.154 231 I CB 1.313 39.270 38.000 -0.072 0.000 1.315 231 I HN 0.470 nan 8.210 nan 0.000 0.448 232 I N 8.174 128.700 120.570 -0.074 0.000 2.307 232 I HA 0.304 4.472 4.170 -0.004 0.000 0.289 232 I C 0.787 176.827 176.117 -0.129 0.000 1.021 232 I CA -0.566 60.656 61.300 -0.130 0.000 1.224 232 I CB 1.085 39.055 38.000 -0.050 0.000 1.376 232 I HN 0.640 nan 8.210 nan 0.000 0.470 233 K N 5.194 125.491 120.400 -0.173 0.000 2.504 233 K HA 0.047 4.364 4.320 -0.004 0.000 0.195 233 K C 0.682 177.212 176.600 -0.117 0.000 1.036 233 K CA 0.526 56.737 56.287 -0.127 0.000 0.984 233 K CB 0.162 32.586 32.500 -0.127 0.000 0.788 233 K HN 0.504 nan 8.250 nan 0.000 0.488 234 R N 1.013 121.428 120.500 -0.142 0.000 2.566 234 R HA 0.148 4.486 4.340 -0.004 0.000 0.271 234 R C -1.778 174.432 176.300 -0.149 0.000 1.071 234 R CA -0.640 55.377 56.100 -0.139 0.000 0.915 234 R CB 1.454 31.656 30.300 -0.163 0.000 1.228 234 R HN -0.190 nan 8.270 nan 0.000 0.449 235 K N 5.096 125.419 120.400 -0.128 0.000 2.266 235 K HA 0.343 4.660 4.320 -0.004 0.000 0.274 235 K C -2.245 174.223 176.600 -0.220 0.000 1.090 235 K CA -1.739 54.466 56.287 -0.138 0.000 0.925 235 K CB 0.997 33.454 32.500 -0.073 0.000 1.225 235 K HN 0.349 nan 8.250 nan 0.000 0.458 236 P HA 0.003 nan 4.420 nan 0.000 0.270 236 P C 0.052 177.196 177.300 -0.260 0.000 1.223 236 P CA -0.197 62.654 63.100 -0.415 0.000 0.785 236 P CB 0.700 31.927 31.700 -0.788 0.000 0.923 237 E N -0.187 119.909 120.200 -0.172 0.000 2.418 237 E HA -0.035 4.313 4.350 -0.004 0.000 0.197 237 E C 0.192 176.741 176.600 -0.086 0.000 1.026 237 E CA 0.503 56.842 56.400 -0.101 0.000 0.862 237 E CB 0.201 29.865 29.700 -0.061 0.000 0.799 237 E HN 0.527 nan 8.360 nan 0.000 0.518 238 S N -1.624 114.008 115.700 -0.113 0.000 2.615 238 S HA 0.122 4.589 4.470 -0.004 0.000 0.269 238 S C 0.314 174.844 174.600 -0.117 0.000 1.161 238 S CA -0.842 57.293 58.200 -0.109 0.000 0.817 238 S CB 0.656 63.823 63.200 -0.055 0.000 1.131 238 S HN 0.016 nan 8.310 nan 0.000 0.467 239 I N 0.432 120.871 120.570 -0.217 0.000 2.700 239 I HA 0.130 4.297 4.170 -0.004 0.000 0.261 239 I C 0.652 176.774 176.117 0.009 0.000 1.219 239 I CA 1.344 62.586 61.300 -0.097 0.000 1.463 239 I CB -0.449 37.305 38.000 -0.411 0.000 1.092 239 I HN 0.639 nan 8.210 nan 0.000 0.452 240 F N -0.361 119.713 119.950 0.205 0.000 2.765 240 F HA 0.192 4.716 4.527 -0.004 0.000 0.302 240 F C 1.397 177.284 175.800 0.145 0.000 1.111 240 F CA -0.118 57.987 58.000 0.176 0.000 1.359 240 F CB -0.510 38.557 39.000 0.112 0.000 1.097 240 F HN 0.068 nan 8.300 nan 0.000 0.577 241 D N -1.031 119.491 120.400 0.202 0.000 2.463 241 D HA 0.030 4.667 4.640 -0.004 0.000 0.224 241 D C -0.121 176.165 176.300 -0.023 0.000 1.174 241 D CA 0.134 54.174 54.000 0.066 0.000 0.829 241 D CB -0.023 40.758 40.800 -0.031 0.000 0.993 241 D HN 0.147 nan 8.370 nan 0.000 0.497 242 Y N 0.906 121.269 120.300 0.105 0.000 2.301 242 Y HA 0.309 4.856 4.550 -0.004 0.000 0.328 242 Y C 1.187 177.172 175.900 0.141 0.000 1.242 242 Y CA -0.037 58.116 58.100 0.088 0.000 1.323 242 Y CB 0.968 39.542 38.460 0.190 0.000 1.266 242 Y HN -0.402 nan 8.280 nan 0.000 0.527 243 R N 1.461 122.117 120.500 0.260 0.000 2.744 243 R HA 0.199 4.536 4.340 -0.004 0.000 0.279 243 R C 0.313 176.793 176.300 0.301 0.000 0.977 243 R CA -0.830 55.427 56.100 0.262 0.000 0.906 243 R CB 1.183 31.575 30.300 0.153 0.000 1.197 243 R HN 0.736 nan 8.270 nan 0.000 0.463 244 F N 3.018 123.104 119.950 0.227 0.000 2.111 244 F HA -0.272 4.252 4.527 -0.005 0.000 0.300 244 F C 2.084 177.976 175.800 0.153 0.000 1.088 244 F CA 2.195 60.293 58.000 0.162 0.000 1.243 244 F CB 0.276 39.285 39.000 0.014 0.000 0.996 244 F HN 0.607 nan 8.300 nan 0.000 0.483 245 E N -0.694 119.569 120.200 0.104 0.000 2.511 245 E HA -0.145 4.203 4.350 -0.004 0.000 0.196 245 E C 0.886 177.389 176.600 -0.162 0.000 1.066 245 E CA 0.915 57.298 56.400 -0.028 0.000 0.871 245 E CB -0.672 29.086 29.700 0.098 0.000 0.863 245 E HN 0.455 nan 8.360 nan 0.000 0.520 246 D N 0.348 120.577 120.400 -0.285 0.000 2.317 246 D HA 0.030 4.668 4.640 -0.004 0.000 0.211 246 D C -0.337 175.563 176.300 -0.667 0.000 0.966 246 D CA 0.507 54.199 54.000 -0.514 0.000 0.876 246 D CB -0.083 40.291 40.800 -0.710 0.000 0.927 246 D HN 0.169 nan 8.370 nan 0.000 0.519 247 F N 0.816 120.621 119.950 -0.242 0.000 2.458 247 F HA 0.427 4.951 4.527 -0.005 0.000 0.336 247 F C 0.564 176.162 175.800 -0.338 0.000 1.114 247 F CA -0.800 57.015 58.000 -0.309 0.000 0.987 247 F CB 1.623 40.383 39.000 -0.399 0.000 1.130 247 F HN -0.405 nan 8.300 nan 0.000 0.458 248 E N 3.153 123.281 120.200 -0.120 0.000 2.272 248 E HA 0.512 4.859 4.350 -0.004 0.000 0.269 248 E C -1.272 175.205 176.600 -0.205 0.000 0.877 248 E CA -0.791 55.517 56.400 -0.154 0.000 0.755 248 E CB 2.651 32.283 29.700 -0.114 0.000 1.192 248 E HN 0.328 nan 8.360 nan 0.000 0.422 249 I N 2.410 122.853 120.570 -0.212 0.000 2.354 249 I HA 0.277 4.444 4.170 -0.004 0.000 0.292 249 I C -0.081 175.972 176.117 -0.106 0.000 0.989 249 I CA -0.311 60.842 61.300 -0.244 0.000 1.188 249 I CB 1.381 39.188 38.000 -0.322 0.000 1.342 249 I HN 0.610 nan 8.210 nan 0.000 0.457 250 E N 3.804 123.957 120.200 -0.078 0.000 2.183 250 E HA 0.535 4.883 4.350 -0.004 0.000 0.271 250 E C 0.538 177.154 176.600 0.027 0.000 0.919 250 E CA -0.352 56.037 56.400 -0.019 0.000 0.781 250 E CB 1.489 31.171 29.700 -0.029 0.000 1.140 250 E HN 0.836 nan 8.360 nan 0.000 0.402 251 G N 3.367 112.197 108.800 0.050 0.000 2.160 251 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.244 251 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.244 251 G C -0.838 174.139 174.900 0.128 0.000 1.022 251 G CA 0.359 45.498 45.100 0.066 0.000 0.741 251 G HN 0.472 nan 8.290 nan 0.000 0.508 252 Y N 1.247 121.534 120.300 -0.022 0.000 2.454 252 Y HA 0.569 5.122 4.550 0.004 0.000 0.345 252 Y C -0.291 175.594 175.900 -0.024 0.000 0.970 252 Y CA -1.855 56.233 58.100 -0.020 0.000 1.204 252 Y CB 1.413 39.856 38.460 -0.029 0.000 1.122 252 Y HN 0.114 nan 8.280 nan 0.000 0.514 253 D N 8.981 129.204 120.400 -0.294 0.000 2.441 253 D HA 0.308 4.945 4.640 -0.004 0.000 0.287 253 D C -2.883 173.162 176.300 -0.425 0.000 1.198 253 D CA -1.988 51.809 54.000 -0.338 0.000 0.894 253 D CB 1.007 41.706 40.800 -0.169 0.000 1.070 253 D HN 0.249 nan 8.370 nan 0.000 0.499 254 P HA 0.122 nan 4.420 nan 0.000 0.274 254 P C 0.017 177.168 177.300 -0.250 0.000 1.256 254 P CA -0.310 62.541 63.100 -0.416 0.000 0.795 254 P CB 1.098 32.491 31.700 -0.512 0.000 1.038 255 H N -0.367 118.633 119.070 -0.116 0.000 2.597 255 H HA 0.203 4.759 4.556 0.001 0.000 0.370 255 H C -1.768 173.525 175.328 -0.058 0.000 1.281 255 H CA -1.004 55.007 56.048 -0.062 0.000 1.422 255 H CB -0.584 29.166 29.762 -0.021 0.000 1.524 255 H HN 0.293 nan 8.280 nan 0.000 0.607 256 P HA -0.015 nan 4.420 nan 0.000 0.268 256 P C 0.148 177.477 177.300 0.049 0.000 1.208 256 P CA -0.034 63.094 63.100 0.047 0.000 0.777 256 P CB 0.319 32.049 31.700 0.051 0.000 0.875 257 G N 1.845 110.664 108.800 0.032 0.000 2.491 257 G HA2 0.329 4.286 3.960 -0.004 0.000 0.238 257 G HA3 0.329 4.286 3.960 -0.004 0.000 0.238 257 G C -0.482 174.462 174.900 0.073 0.000 1.277 257 G CA -0.366 44.755 45.100 0.035 0.000 0.851 257 G HN 0.404 nan 8.290 nan 0.000 0.573 258 I N 1.915 122.550 120.570 0.110 0.000 2.362 258 I HA 0.246 4.413 4.170 -0.004 0.000 0.289 258 I C -0.108 176.114 176.117 0.176 0.000 0.994 258 I CA -1.061 60.337 61.300 0.163 0.000 1.158 258 I CB 1.916 40.092 38.000 0.292 0.000 1.315 258 I HN 0.116 nan 8.210 nan 0.000 0.451 259 K N 4.839 125.298 120.400 0.098 0.000 2.298 259 K HA 0.565 4.883 4.320 -0.004 0.000 0.280 259 K C -0.343 176.254 176.600 -0.005 0.000 1.032 259 K CA -0.271 56.056 56.287 0.065 0.000 0.958 259 K CB 1.615 34.135 32.500 0.034 0.000 0.978 259 K HN 0.715 nan 8.250 nan 0.000 0.472 260 A N 5.728 128.538 122.820 -0.017 0.000 2.293 260 A HA 0.429 4.746 4.320 -0.004 0.000 0.312 260 A C -2.165 175.374 177.584 -0.075 0.000 1.309 260 A CA -1.399 50.505 52.037 -0.220 0.000 0.839 260 A CB 0.324 19.156 19.000 -0.280 0.000 1.155 260 A HN 0.425 nan 8.150 nan 0.000 0.501 261 P HA 0.502 nan 4.420 nan 0.000 0.276 261 P C -0.417 176.954 177.300 0.118 0.000 1.252 261 P CA -0.195 62.935 63.100 0.050 0.000 0.802 261 P CB 1.435 33.154 31.700 0.032 0.000 1.035 262 V N -2.673 117.255 119.914 0.023 0.000 2.789 262 V HA 0.836 4.954 4.120 -0.004 0.000 0.311 262 V C -0.109 175.947 176.094 -0.063 0.000 1.073 262 V CA -1.341 60.929 62.300 -0.049 0.000 0.921 262 V CB 1.144 32.913 31.823 -0.089 0.000 1.009 262 V HN 0.787 nan 8.190 nan 0.000 0.426 263 A N 3.453 126.221 122.820 -0.086 0.000 2.332 263 A HA 0.811 5.128 4.320 -0.004 0.000 0.258 263 A C -0.394 177.153 177.584 -0.062 0.000 1.087 263 A CA -0.160 51.843 52.037 -0.057 0.000 0.802 263 A CB 0.551 19.527 19.000 -0.040 0.000 1.042 263 A HN 0.997 nan 8.150 nan 0.000 0.489 264 I N 0.000 120.543 120.570 -0.045 0.000 2.984 264 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 264 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 264 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494